#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     51     28     .     
#
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       -7.069      -1.761      -1.537      
UNL     C1      C       CR6     0       -6.261      -1.575      -0.625      
UNL     N1      N       NR6     0       -6.355      -2.309      0.546       
UNL     C2      C       CR16    0       -5.486      -2.142      1.589       
UNL     N2      N       NRD6    0       -4.512      -1.296      1.570       
UNL     C3      C       CR66    0       -4.313      -0.489      0.442       
UNL     C4      C       CR66    0       -5.166      -0.601      -0.675      
UNL     C5      C       CR16    0       -4.932      0.229       -1.797      
UNL     C6      C       CR16    0       -3.892      1.109       -1.760      
UNL     N3      N       NRD6    0       -3.071      1.230       -0.701      
UNL     C7      C       CR6     0       -3.237      0.464       0.402       
UNL     N4      N       NR5     0       -2.292      0.699       1.451       
UNL     C8      C       CR15    0       -1.062      1.265       1.357       
UNL     C9      C       CR5     0       -0.520      1.305       2.634       
UNL     C10     C       CH2     0       0.830       1.848       3.016       
UNL     C11     C       CH2     0       2.018       0.980       2.604       
UNL     N5      N       NT      0       2.071       0.717       1.155       
UNL     C12     C       CH2     0       2.692       1.808       0.381       
UNL     C13     C       CH2     0       2.498       1.588       -1.106      
UNL     N6      N       NR6     0       2.978       0.259       -1.534      
UNL     C14     C       C       0       3.711       0.089       -2.660      
UNL     C15     C       CH2     0       4.835       -0.920      -2.678      
UNL     C16     C       CH3     0       4.447       -2.195      -3.394      
UNL     O2      O       O       0       3.454       0.714       -3.684      
UNL     C17     C       CH2     0       2.465       -0.836      -0.691      
UNL     C18     C       CH2     0       2.704       -0.561      0.779       
UNL     C19     C       CR15    0       -1.484      0.770       3.463       
UNL     N7      N       NRD5    0       -2.562      0.415       2.766       
UNL     H1      H       H       0       -7.003      -2.910      0.619       
UNL     H2      H       H       0       -5.601      -2.673      2.359       
UNL     H3      H       H       0       -5.503      0.169       -2.572      
UNL     H4      H       H       0       -3.733      1.676       -2.525      
UNL     H5      H       H       0       -0.645      1.559       0.564       
UNL     H6      H       H       0       0.853       1.967       3.991       
UNL     H7      H       H       0       0.935       2.736       2.611       
UNL     H8      H       H       0       1.961       0.136       3.093       
UNL     H9      H       H       0       2.841       1.429       2.881       
UNL     H10     H       H       0       2.289       2.661       0.639       
UNL     H11     H       H       0       3.648       1.849       0.584       
UNL     H12     H       H       0       2.977       2.289       -1.594      
UNL     H13     H       H       0       1.548       1.669       -1.321      
UNL     H14     H       H       0       5.097       -1.133      -1.760      
UNL     H15     H       H       0       5.610       -0.527      -3.126      
UNL     H16     H       H       0       5.139       -2.865      -3.262      
UNL     H17     H       H       0       4.347       -2.016      -4.345      
UNL     H18     H       H       0       3.604       -2.526      -3.038      
UNL     H19     H       H       0       2.888       -1.682      -0.930      
UNL     H20     H       H       0       1.503       -0.931      -0.844      
UNL     H21     H       H       0       2.327       -1.290      1.310       
UNL     H22     H       H       0       3.666       -0.517      0.955       
UNL     H23     H       H       0       -1.419      0.658       4.430       
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       n     1.501   0.010
UNL         C10         C11      SINGLE       n     1.526   0.010
UNL         C11          N5      SINGLE       n     1.468   0.012
UNL          N5         C12      SINGLE       n     1.469   0.014
UNL         C12         C13      SINGLE       n     1.512   0.010
UNL         C13          N6      SINGLE       n     1.462   0.011
UNL          N6         C14      SINGLE       n     1.346   0.010
UNL         C14         C15      SINGLE       n     1.503   0.020
UNL         C15         C16      SINGLE       n     1.512   0.010
UNL         C14          O2      DOUBLE       n     1.226   0.011
UNL          N6         C17      SINGLE       n     1.462   0.011
UNL         C17         C18      SINGLE       n     1.512   0.010
UNL          C9         C19      SINGLE       y     1.382   0.020
UNL         C19          N7      DOUBLE       y     1.325   0.014
UNL          C1          C4      SINGLE       y     1.460   0.010
UNL          C3          C7      SINGLE       y     1.414   0.012
UNL          N4          N7      SINGLE       y     1.366   0.012
UNL          N5         C18      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     0.982   0.015
UNL         C10          H7      SINGLE       n     0.982   0.015
UNL         C11          H8      SINGLE       n     0.977   0.011
UNL         C11          H9      SINGLE       n     0.977   0.011
UNL         C12         H10      SINGLE       n     0.978   0.011
UNL         C12         H11      SINGLE       n     0.978   0.011
UNL         C13         H12      SINGLE       n     0.978   0.016
UNL         C13         H13      SINGLE       n     0.978   0.016
UNL         C15         H14      SINGLE       n     0.978   0.010
UNL         C15         H15      SINGLE       n     0.978   0.010
UNL         C16         H16      SINGLE       n     0.973   0.014
UNL         C16         H17      SINGLE       n     0.973   0.014
UNL         C16         H18      SINGLE       n     0.973   0.014
UNL         C17         H19      SINGLE       n     0.978   0.016
UNL         C17         H20      SINGLE       n     0.978   0.016
UNL         C18         H21      SINGLE       n     0.978   0.011
UNL         C18         H22      SINGLE       n     0.978   0.011
UNL         C19         H23      SINGLE       n     0.976   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          N7     120.475    1.62
UNL          C8          N4          N7     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     125.935    2.31
UNL          C8          C9         C19     106.445    1.50
UNL         C10          C9         C19     127.621    1.92
UNL          C9         C10         C11     113.880    2.07
UNL          C9         C10          H6     108.985    1.50
UNL          C9         C10          H7     108.985    1.50
UNL         C11         C10          H6     109.065    1.50
UNL         C11         C10          H7     109.065    1.50
UNL          H6         C10          H7     107.724    1.50
UNL         C10         C11          N5     113.409    2.39
UNL         C10         C11          H8     108.546    1.50
UNL         C10         C11          H9     108.546    1.50
UNL          N5         C11          H8     108.913    1.50
UNL          N5         C11          H9     108.913    1.50
UNL          H8         C11          H9     107.868    1.50
UNL         C11          N5         C12     111.219    1.66
UNL         C11          N5         C18     111.219    1.66
UNL         C12          N5         C18     108.582    1.50
UNL          N5         C12         C13     110.891    1.50
UNL          N5         C12         H10     109.491    1.50
UNL          N5         C12         H11     109.491    1.50
UNL         C13         C12         H10     109.532    1.50
UNL         C13         C12         H11     109.532    1.50
UNL         H10         C12         H11     108.187    1.50
UNL         C12         C13          N6     110.526    1.50
UNL         C12         C13         H12     109.532    1.50
UNL         C12         C13         H13     109.532    1.50
UNL          N6         C13         H12     109.471    1.50
UNL          N6         C13         H13     109.471    1.50
UNL         H12         C13         H13     108.187    1.50
UNL         C13          N6         C14     123.605    3.00
UNL         C13          N6         C17     112.790    1.50
UNL         C14          N6         C17     123.605    3.00
UNL          N6         C14         C15     118.257    1.50
UNL          N6         C14          O2     121.078    1.50
UNL         C15         C14          O2     120.666    1.81
UNL         C14         C15         C16     112.349    1.50
UNL         C14         C15         H14     109.148    1.50
UNL         C14         C15         H15     109.148    1.50
UNL         C16         C15         H14     109.091    1.50
UNL         C16         C15         H15     109.091    1.50
UNL         H14         C15         H15     107.852    1.50
UNL         C15         C16         H16     109.477    1.50
UNL         C15         C16         H17     109.477    1.50
UNL         C15         C16         H18     109.477    1.50
UNL         H16         C16         H17     109.380    1.50
UNL         H16         C16         H18     109.380    1.50
UNL         H17         C16         H18     109.380    1.50
UNL          N6         C17         C18     110.526    1.50
UNL          N6         C17         H19     109.471    1.50
UNL          N6         C17         H20     109.471    1.50
UNL         C18         C17         H19     109.532    1.50
UNL         C18         C17         H20     109.532    1.50
UNL         H19         C17         H20     108.187    1.50
UNL         C17         C18          N5     110.891    1.50
UNL         C17         C18         H21     109.532    1.50
UNL         C17         C18         H22     109.532    1.50
UNL          N5         C18         H21     109.491    1.50
UNL          N5         C18         H22     109.491    1.50
UNL         H21         C18         H22     108.187    1.50
UNL          C9         C19          N7     109.939    1.50
UNL          C9         C19         H23     127.134    3.00
UNL          N7         C19         H23     122.927    1.50
UNL         C19          N7          N4     104.687    1.50
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          N7         C19     180.000   10.00     2
UNL       const_sp2_sp2_6          N4          C8          C9         C10     180.000   10.00     2
UNL            sp2_sp3_14          C8          C9         C10         C11     -90.000   10.00     6
UNL              const_10          N7         C19          C9         C10     180.000   10.00     2
UNL            sp3_sp3_25          C9         C10         C11          N5     180.000   10.00     3
UNL            sp3_sp3_34         C10         C11          N5         C12     180.000   10.00     3
UNL             sp3_sp3_2         C13         C12          N5         C11     180.000   10.00     3
UNL            sp3_sp3_50         C17         C18          N5         C11     -60.000   10.00     3
UNL             sp3_sp3_7          N5         C12         C13          N6     -60.000   10.00     3
UNL             sp2_sp3_4         C14          N6         C13         C12     180.000   10.00     6
UNL             sp2_sp2_5         C15         C14          N6         C13     180.000   10.00     2
UNL            sp2_sp3_10         C14          N6         C17         C18     180.000   10.00     6
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_23          O2         C14         C15         C16     -60.000   10.00     6
UNL            sp3_sp3_40         C14         C15         C16         H16     180.000   10.00     3
UNL            sp3_sp3_16          N6         C17         C18          N5      60.000   10.00     3
UNL              const_13          C9         C19          N7          N4       0.000   10.00     2
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_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         C19   0.020
UNL    plan-2          C7   0.020
UNL    plan-2          C8   0.020
UNL    plan-2          C9   0.020
UNL    plan-2         H23   0.020
UNL    plan-2          H5   0.020
UNL    plan-2          N4   0.020
UNL    plan-2          N7   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         C13   0.020
UNL    plan-4         C14   0.020
UNL    plan-4         C17   0.020
UNL    plan-4          N6   0.020
UNL    plan-5         C14   0.020
UNL    plan-5         C15   0.020
UNL    plan-5          N6   0.020
UNL    plan-5          O2   0.020
