#loop_
#_software
#_version
#_purpose
#acedrg                           188              "dictionary generator"                  
#acedrg_database                11                 "data source"                           
#rdkit                         2017.03.2           "chemistry perception"
#refmac5                       5.8.0158            "optimization tool"                     
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
UNL     UNL     .              non-polymer     63     35     .     
#
data_comp_UNL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
UNL     O1      O       O       0       -2.738      4.753       -3.346      
UNL     C1      C       CR6     0       -3.013      3.648       -2.874      
UNL     N1      N       NR6     0       -3.992      2.865       -3.466      
UNL     C2      C       CR16    0       -4.334      1.631       -2.986      
UNL     N2      N       NRD6    0       -3.778      1.096       -1.953      
UNL     C3      C       CR66    0       -2.768      1.786       -1.268      
UNL     C4      C       CR66    0       -2.360      3.064       -1.699      
UNL     C5      C       CR16    0       -1.338      3.731       -0.983      
UNL     C6      C       CR16    0       -0.781      3.114       0.096       
UNL     N3      N       NRD6    0       -1.157      1.893       0.517       
UNL     C7      C       CR6     0       -2.137      1.205       -0.113      
UNL     N4      N       NR5     0       -2.420      -0.088      0.434       
UNL     C8      C       CR15    0       -2.018      -0.596      1.627       
UNL     C9      C       CR5     0       -2.496      -1.895      1.712       
UNL     C10     C       CR15    0       -3.167      -2.124      0.533       
UNL     N5      N       NRD5    0       -3.123      -1.049      -0.250      
UNL     C11     C       CH2     0       -2.263      -2.844      2.856       
UNL     C12     C       CH2     0       -0.920      -3.579      2.788       
UNL     N6      N       NT      0       0.182       -2.725      2.300       
UNL     C13     C       CH2     0       1.248       -3.393      1.532       
UNL     C14     C       CH2     0       2.077       -2.353      0.803       
UNL     N7      N       NR6     0       2.553       -1.262      1.681       
UNL     C15     C       CH2     0       1.584       -0.767      2.679       
UNL     C16     C       CH2     0       0.797       -1.881      3.336       
UNL     C17     C       C       0       3.778       -0.708      1.536       
UNL     C18     C       CH2     0       3.891       0.803       1.452       
UNL     C19     C       CH2     0       3.052       1.433       0.348       
UNL     S1      S       S2      0       3.630       0.999       -1.315      
UNL     C20     C       CH2     0       2.215       1.439       -2.362      
UNL     C21     C       CH1     0       1.169       0.340       -2.515      
UNL     C22     C       C       0       -0.063      0.747       -3.344      
UNL     O2      O       OC      -1      -1.032      -0.038      -3.321      
UNL     O3      O       O       0       -0.021      1.820       -3.990      
UNL     N8      N       NT3     1       1.809       -0.849      -3.143      
UNL     O4      O       O       0       4.789       -1.402      1.504       
UNL     H1      H       H       0       -4.412      3.180       -4.180      
UNL     H2      H       H       0       -5.010      1.148       -3.431      
UNL     H3      H       H       0       -1.044      4.607       -1.260      
UNL     H4      H       H       0       -0.083      3.568       0.585       
UNL     H5      H       H       0       -1.499      -0.151      2.278       
UNL     H6      H       H       0       -3.625      -2.947      0.275       
UNL     H7      H       H       0       -2.987      -3.507      2.869       
UNL     H8      H       H       0       -2.307      -2.341      3.698       
UNL     H9      H       H       0       -1.023      -4.352      2.199       
UNL     H10     H       H       0       -0.701      -3.912      3.681       
UNL     H11     H       H       0       1.820       -3.914      2.131       
UNL     H12     H       H       0       0.853       -4.005      0.878       
UNL     H13     H       H       0       1.535       -1.964      0.088       
UNL     H14     H       H       0       2.841       -2.799      0.384       
UNL     H15     H       H       0       0.962       -0.153      2.241       
UNL     H16     H       H       0       2.056       -0.266      3.375       
UNL     H17     H       H       0       1.388       -2.418      3.901       
UNL     H18     H       H       0       0.099       -1.496      3.904       
UNL     H19     H       H       0       4.831       1.041       1.303       
UNL     H20     H       H       0       3.626       1.192       2.311       
UNL     H21     H       H       0       3.074       2.408       0.440       
UNL     H22     H       H       0       2.118       1.149       0.439       
UNL     H23     H       H       0       2.547       1.674       -3.243      
UNL     H24     H       H       0       1.784       2.225       -1.989      
UNL     H25     H       H       0       0.859       0.072       -1.620      
UNL     H26     H       H       0       1.212       -1.538      -3.181      
UNL     H27     H       H       0       2.529       -1.109      -2.648      
UNL     H28     H       H       0       2.085       -0.643      -3.986      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
UNL          O1          C1      DOUBLE       n     1.232   0.010
UNL          C1          N1      SINGLE       y     1.376   0.013
UNL          N1          C2      SINGLE       y     1.348   0.017
UNL          C2          N2      DOUBLE       y     1.282   0.010
UNL          N2          C3      SINGLE       y     1.392   0.010
UNL          C3          C4      DOUBLE       y     1.389   0.013
UNL          C4          C5      SINGLE       y     1.410   0.010
UNL          C5          C6      DOUBLE       y     1.358   0.010
UNL          C6          N3      SINGLE       y     1.335   0.012
UNL          N3          C7      DOUBLE       y     1.332   0.013
UNL          C7          N4      SINGLE       n     1.414   0.012
UNL          N4          C8      SINGLE       y     1.355   0.014
UNL          C8          C9      DOUBLE       y     1.398   0.020
UNL          C9         C10      SINGLE       y     1.382   0.020
UNL         C10          N5      DOUBLE       y     1.325   0.014
UNL          C9         C11      SINGLE       n     1.501   0.010
UNL         C11         C12      SINGLE       n     1.526   0.010
UNL         C12          N6      SINGLE       n     1.468   0.012
UNL          N6         C13      SINGLE       n     1.469   0.014
UNL         C13         C14      SINGLE       n     1.512   0.010
UNL         C14          N7      SINGLE       n     1.462   0.011
UNL          N7         C15      SINGLE       n     1.462   0.011
UNL         C15         C16      SINGLE       n     1.512   0.010
UNL          N7         C17      SINGLE       n     1.346   0.010
UNL         C17         C18      SINGLE       n     1.503   0.020
UNL         C18         C19      SINGLE       n     1.521   0.012
UNL         C19          S1      SINGLE       n     1.813   0.010
UNL          S1         C20      SINGLE       n     1.814   0.010
UNL         C20         C21      SINGLE       n     1.516   0.017
UNL         C21         C22      SINGLE       n     1.533   0.011
UNL         C22          O2      SINGLE       n     1.247   0.019
UNL         C22          O3      DOUBLE       n     1.247   0.019
UNL         C21          N8      SINGLE       n     1.488   0.011
UNL         C17          O4      DOUBLE       n     1.226   0.011
UNL          C1          C4      SINGLE       y     1.460   0.010
UNL          C3          C7      SINGLE       y     1.414   0.012
UNL          N4          N5      SINGLE       y     1.366   0.012
UNL          N6         C16      SINGLE       n     1.469   0.014
UNL          N1          H1      SINGLE       n     0.886   0.020
UNL          C2          H2      SINGLE       n     0.942   0.020
UNL          C5          H3      SINGLE       n     0.965   0.020
UNL          C6          H4      SINGLE       n     0.965   0.020
UNL          C8          H5      SINGLE       n     0.943   0.020
UNL         C10          H6      SINGLE       n     0.976   0.020
UNL         C11          H7      SINGLE       n     0.982   0.015
UNL         C11          H8      SINGLE       n     0.982   0.015
UNL         C12          H9      SINGLE       n     0.977   0.011
UNL         C12         H10      SINGLE       n     0.977   0.011
UNL         C13         H11      SINGLE       n     0.978   0.011
UNL         C13         H12      SINGLE       n     0.978   0.011
UNL         C14         H13      SINGLE       n     0.978   0.016
UNL         C14         H14      SINGLE       n     0.978   0.016
UNL         C15         H15      SINGLE       n     0.978   0.016
UNL         C15         H16      SINGLE       n     0.978   0.016
UNL         C16         H17      SINGLE       n     0.978   0.011
UNL         C16         H18      SINGLE       n     0.978   0.011
UNL         C18         H19      SINGLE       n     0.980   0.017
UNL         C18         H20      SINGLE       n     0.980   0.017
UNL         C19         H21      SINGLE       n     0.980   0.019
UNL         C19         H22      SINGLE       n     0.980   0.019
UNL         C20         H23      SINGLE       n     0.970   0.010
UNL         C20         H24      SINGLE       n     0.970   0.010
UNL         C21         H25      SINGLE       n     0.985   0.020
UNL          N8         H26      SINGLE       n     0.911   0.020
UNL          N8         H27      SINGLE       n     0.911   0.020
UNL          N8         H28      SINGLE       n     0.911   0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
UNL          O1          C1          N1     119.989    1.50
UNL          O1          C1          C4     124.006    1.50
UNL          N1          C1          C4     116.005    1.50
UNL          C1          N1          C2     122.350    1.50
UNL          C1          N1          H1     118.523    1.50
UNL          C2          N1          H1     119.127    1.50
UNL          N1          C2          N2     122.273    2.18
UNL          N1          C2          H2     119.069    2.13
UNL          N2          C2          H2     118.658    1.50
UNL          C2          N2          C3     118.389    1.50
UNL          N2          C3          C4     121.857    1.50
UNL          N2          C3          C7     118.564    1.50
UNL          C4          C3          C7     119.579    1.50
UNL          C3          C4          C5     118.748    1.50
UNL          C3          C4          C1     119.126    1.50
UNL          C5          C4          C1     122.126    1.50
UNL          C4          C5          C6     119.508    1.50
UNL          C4          C5          H3     119.750    1.50
UNL          C6          C5          H3     120.742    1.50
UNL          C5          C6          N3     122.816    1.50
UNL          C5          C6          H4     119.058    1.51
UNL          N3          C6          H4     118.126    1.50
UNL          C6          N3          C7     118.581    1.50
UNL          N3          C7          N4     117.105    1.50
UNL          N3          C7          C3     120.767    1.87
UNL          N4          C7          C3     122.127    1.68
UNL          C7          N4          C8     128.673    1.50
UNL          C7          N4          N5     120.475    1.62
UNL          C8          N4          N5     110.852    1.50
UNL          N4          C8          C9     108.078    1.50
UNL          N4          C8          H5     125.445    2.94
UNL          C9          C8          H5     126.477    1.50
UNL          C8          C9         C10     106.445    1.50
UNL          C8          C9         C11     125.935    2.31
UNL         C10          C9         C11     127.621    1.92
UNL          C9         C10          N5     109.939    1.50
UNL          C9         C10          H6     127.134    3.00
UNL          N5         C10          H6     122.927    1.50
UNL         C10          N5          N4     104.687    1.50
UNL          C9         C11         C12     113.880    2.07
UNL          C9         C11          H7     108.985    1.50
UNL          C9         C11          H8     108.985    1.50
UNL         C12         C11          H7     109.065    1.50
UNL         C12         C11          H8     109.065    1.50
UNL          H7         C11          H8     107.724    1.50
UNL         C11         C12          N6     113.409    2.39
UNL         C11         C12          H9     108.546    1.50
UNL         C11         C12         H10     108.546    1.50
UNL          N6         C12          H9     108.913    1.50
UNL          N6         C12         H10     108.913    1.50
UNL          H9         C12         H10     107.868    1.50
UNL         C12          N6         C13     111.219    1.66
UNL         C12          N6         C16     111.219    1.66
UNL         C13          N6         C16     108.582    1.50
UNL          N6         C13         C14     110.891    1.50
UNL          N6         C13         H11     109.491    1.50
UNL          N6         C13         H12     109.491    1.50
UNL         C14         C13         H11     109.532    1.50
UNL         C14         C13         H12     109.532    1.50
UNL         H11         C13         H12     108.187    1.50
UNL         C13         C14          N7     110.526    1.50
UNL         C13         C14         H13     109.532    1.50
UNL         C13         C14         H14     109.532    1.50
UNL          N7         C14         H13     109.471    1.50
UNL          N7         C14         H14     109.471    1.50
UNL         H13         C14         H14     108.187    1.50
UNL         C14          N7         C15     112.790    1.50
UNL         C14          N7         C17     123.605    3.00
UNL         C15          N7         C17     123.605    3.00
UNL          N7         C15         C16     110.526    1.50
UNL          N7         C15         H15     109.471    1.50
UNL          N7         C15         H16     109.471    1.50
UNL         C16         C15         H15     109.532    1.50
UNL         C16         C15         H16     109.532    1.50
UNL         H15         C15         H16     108.187    1.50
UNL         C15         C16          N6     110.891    1.50
UNL         C15         C16         H17     109.532    1.50
UNL         C15         C16         H18     109.532    1.50
UNL          N6         C16         H17     109.491    1.50
UNL          N6         C16         H18     109.491    1.50
UNL         H17         C16         H18     108.187    1.50
UNL          N7         C17         C18     118.257    1.50
UNL          N7         C17          O4     121.078    1.50
UNL         C18         C17          O4     120.666    1.81
UNL         C17         C18         C19     113.415    2.42
UNL         C17         C18         H19     109.148    1.50
UNL         C17         C18         H20     109.148    1.50
UNL         C19         C18         H19     109.066    1.50
UNL         C19         C18         H20     109.066    1.50
UNL         H19         C18         H20     107.739    1.50
UNL         C18         C19          S1     113.522    2.26
UNL         C18         C19         H21     109.701    1.50
UNL         C18         C19         H22     109.701    1.50
UNL          S1         C19         H21     108.801    1.50
UNL          S1         C19         H22     108.801    1.50
UNL         H21         C19         H22     107.939    1.50
UNL         C19          S1         C20     102.177    1.97
UNL          S1         C20         C21     114.974    1.55
UNL          S1         C20         H23     108.759    1.50
UNL          S1         C20         H24     108.759    1.50
UNL         C21         C20         H23     108.537    1.50
UNL         C21         C20         H24     108.537    1.50
UNL         H23         C20         H24     107.812    1.50
UNL         C20         C21         C22     110.419    2.31
UNL         C20         C21          N8     109.354    1.50
UNL         C20         C21         H25     109.209    1.50
UNL         C22         C21          N8     109.494    1.50
UNL         C22         C21         H25     108.606    1.50
UNL          N8         C21         H25     107.983    1.50
UNL         C21         C22          O2     117.134    1.50
UNL         C21         C22          O3     117.134    1.50
UNL          O2         C22          O3     125.732    1.50
UNL         C21          N8         H26     109.671    1.50
UNL         C21          N8         H27     109.671    1.50
UNL         C21          N8         H28     109.671    1.50
UNL         H26          N8         H27     109.028    2.41
UNL         H26          N8         H28     109.028    2.41
UNL         H27          N8         H28     109.028    2.41
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
UNL             sp2_sp2_3          N3          C7          N4          C8       0.000   10.00     2
UNL       const_sp2_sp2_2          C9          C8          N4          C7     180.000   10.00     2
UNL              const_52          C7          N4          N5         C10     180.000   10.00     2
UNL       const_sp2_sp2_6          N4          C8          C9         C11     180.000   10.00     2
UNL              const_10          N5         C10          C9         C11     180.000   10.00     2
UNL            sp2_sp3_14          C8          C9         C11         C12     -90.000   10.00     6
UNL              const_13          C9         C10          N5          N4       0.000   10.00     2
UNL            sp3_sp3_25          C9         C11         C12          N6     180.000   10.00     3
UNL            sp3_sp3_35         C11         C12          N6         C13     -60.000   10.00     3
UNL             sp3_sp3_2         C14         C13          N6         C12     180.000   10.00     3
UNL            sp3_sp3_74         C15         C16          N6         C12     -60.000   10.00     3
UNL             sp3_sp3_7          N6         C13         C14          N7     -60.000   10.00     3
UNL              const_17          O1          C1          N1          C2     180.000   10.00     2
UNL              const_45          O1          C1          C4          C3     180.000   10.00     2
UNL             sp2_sp3_4         C17          N7         C14         C13     180.000   10.00     6
UNL            sp2_sp3_10         C17          N7         C15         C16     180.000   10.00     6
UNL             sp2_sp2_5         C18         C17          N7         C14     180.000   10.00     2
UNL            sp3_sp3_16          N7         C15         C16          N6      60.000   10.00     3
UNL            sp2_sp3_23          O4         C17         C18         C19     -60.000   10.00     6
UNL            sp3_sp3_40         C17         C18         C19          S1     180.000   10.00     3
UNL            sp3_sp3_49         C18         C19          S1         C20     180.000   10.00     3
UNL            sp3_sp3_52         C21         C20          S1         C19     180.000   10.00     3
UNL            sp3_sp3_55          S1         C20         C21         C22     180.000   10.00     3
UNL            sp2_sp3_25          O2         C22         C21         C20       0.000   10.00     6
UNL            sp3_sp3_64         C20         C21          N8         H26     180.000   10.00     3
UNL              const_19          N2          C2          N1          C1       0.000   10.00     2
UNL              const_23          N1          C2          N2          C3       0.000   10.00     2
UNL              const_25          C4          C3          N2          C2       0.000   10.00     2
UNL              const_49          N2          C3          C7          N3     180.000   10.00     2
UNL              const_28          N2          C3          C4          C5     180.000   10.00     2
UNL              const_31          C3          C4          C5          C6       0.000   10.00     2
UNL              const_35          C4          C5          C6          N3       0.000   10.00     2
UNL              const_39          C5          C6          N3          C7       0.000   10.00     2
UNL              const_42          N4          C7          N3          C6     180.000   10.00     2
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
UNL    chir_1    N6    C13    C16    C12    both
UNL    chir_2    C21    N8    C20    C22    negative
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
UNL    plan-1          C1   0.020
UNL    plan-1          C3   0.020
UNL    plan-1          C4   0.020
UNL    plan-1          C5   0.020
UNL    plan-1          C6   0.020
UNL    plan-1          C7   0.020
UNL    plan-1          H3   0.020
UNL    plan-1          H4   0.020
UNL    plan-1          N2   0.020
UNL    plan-1          N3   0.020
UNL    plan-1          N4   0.020
UNL    plan-2         C10   0.020
UNL    plan-2         C11   0.020
UNL    plan-2          C7   0.020
UNL    plan-2          C8   0.020
UNL    plan-2          C9   0.020
UNL    plan-2          H5   0.020
UNL    plan-2          H6   0.020
UNL    plan-2          N4   0.020
UNL    plan-2          N5   0.020
UNL    plan-3          C1   0.020
UNL    plan-3          C2   0.020
UNL    plan-3          C3   0.020
UNL    plan-3          C4   0.020
UNL    plan-3          C5   0.020
UNL    plan-3          C7   0.020
UNL    plan-3          H1   0.020
UNL    plan-3          H2   0.020
UNL    plan-3          N1   0.020
UNL    plan-3          N2   0.020
UNL    plan-3          O1   0.020
UNL    plan-4         C14   0.020
UNL    plan-4         C15   0.020
UNL    plan-4         C17   0.020
UNL    plan-4          N7   0.020
UNL    plan-5         C17   0.020
UNL    plan-5         C18   0.020
UNL    plan-5          N7   0.020
UNL    plan-5          O4   0.020
UNL    plan-6         C21   0.020
UNL    plan-6         C22   0.020
UNL    plan-6          O2   0.020
UNL    plan-6          O3   0.020
