#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
TMP     TMP     .              non-polymer     49     28     .     
#
data_comp_TMP
#
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
TMP     O1      O       O       0       -6.645      1.606       2.649       
TMP     C1      C       CR6     0       -5.943      0.724       2.150       
TMP     N1      N       NR6     0       -6.518      -0.249      1.348       
TMP     C2      C       CR16    0       -5.787      -1.251      0.771       
TMP     N2      N       NRD6    0       -4.511      -1.371      0.923       
TMP     C3      C       CR66    0       -3.813      -0.451      1.715       
TMP     C4      C       CR66    0       -4.495      0.610       2.344       
TMP     C5      C       CR16    0       -3.755      1.521       3.136       
TMP     C6      C       CR16    0       -2.411      1.342       3.265       
TMP     N3      N       NRD6    0       -1.746      0.332       2.674       
TMP     C7      C       CR6     0       -2.391      -0.571      1.901       
TMP     N4      N       NR5     0       -1.561      -1.591      1.335       
TMP     C8      C       CR15    0       -0.213      -1.579      1.176       
TMP     C9      C       CR5     0       0.151       -2.789      0.603       
TMP     C10     C       CR15    0       -1.022      -3.500      0.458       
TMP     N5      N       NRD5    0       -2.058      -2.796      0.907       
TMP     C11     C       CH2     0       1.545       -3.220      0.242       
TMP     C12     C       CH2     0       2.120       -2.564      -1.013      
TMP     N6      N       NT      0       2.102       -1.090      -0.979      
TMP     C13     C       CH2     0       2.069       -0.462      -2.316      
TMP     C14     C       CH2     0       1.905       1.040       -2.200      
TMP     N7      N       NR6     0       2.958       1.623       -1.366      
TMP     C15     C       CH2     0       3.058       0.980       -0.054      
TMP     C16     C       CH2     0       3.219       -0.520      -0.198      
TMP     C17     C       C       0       3.720       2.682       -1.724      
TMP     C18     C       C1      0       3.042       3.872       -2.324      
TMP     C19     C       C2      0       3.701       4.834       -2.918      
TMP     O2      O       O       0       4.945       2.648       -1.584      
TMP     H1      H       H       0       -7.393      -0.218      1.204       
TMP     H2      H       H       0       -6.235      -1.882      0.234       
TMP     H3      H       H       0       -4.202      2.255       3.575       
TMP     H4      H       H       0       -1.906      1.962       3.805       
TMP     H5      H       H       0       0.368       -0.871      1.399       
TMP     H6      H       H       0       -1.114      -4.397      0.087       
TMP     H7      H       H       0       1.547       -4.194      0.115       
TMP     H8      H       H       0       2.138       -3.024      0.999       
TMP     H9      H       H       0       1.605       -2.881      -1.781      
TMP     H10     H       H       0       3.041       -2.871      -1.128      
TMP     H11     H       H       0       2.899       -0.664      -2.792      
TMP     H12     H       H       0       1.323       -0.827      -2.834      
TMP     H13     H       H       0       1.033       1.241       -1.806      
TMP     H14     H       H       0       1.928       1.431       -3.097      
TMP     H15     H       H       0       2.248       1.169       0.459       
TMP     H16     H       H       0       3.820       1.340       0.444       
TMP     H17     H       H       0       4.065       -0.717      -0.648      
TMP     H18     H       H       0       3.243       -0.931      0.689       
TMP     H19     H       H       0       2.106       3.932       -2.272      
TMP     H20     H       H       0       3.236       5.603       -3.221      
TMP     H21     H       H       0       4.635       4.778       -3.066      
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
TMP          O1          C1      DOUBLE       n     1.232   0.010
TMP          C1          N1      SINGLE       y     1.376   0.013
TMP          N1          C2      SINGLE       y     1.348   0.017
TMP          C2          N2      DOUBLE       y     1.282   0.010
TMP          N2          C3      SINGLE       y     1.392   0.010
TMP          C3          C4      DOUBLE       y     1.389   0.013
TMP          C4          C5      SINGLE       y     1.410   0.010
TMP          C5          C6      DOUBLE       y     1.358   0.010
TMP          C6          N3      SINGLE       y     1.335   0.012
TMP          N3          C7      DOUBLE       y     1.332   0.013
TMP          C7          N4      SINGLE       n     1.414   0.012
TMP          N4          C8      SINGLE       y     1.355   0.014
TMP          C8          C9      DOUBLE       y     1.398   0.020
TMP          C9         C10      SINGLE       y     1.382   0.020
TMP         C10          N5      DOUBLE       y     1.325   0.014
TMP          C9         C11      SINGLE       n     1.501   0.010
TMP         C11         C12      SINGLE       n     1.526   0.010
TMP         C12          N6      SINGLE       n     1.468   0.012
TMP          N6         C13      SINGLE       n     1.469   0.014
TMP         C13         C14      SINGLE       n     1.512   0.010
TMP         C14          N7      SINGLE       n     1.456   0.010
TMP          N7         C15      SINGLE       n     1.456   0.010
TMP         C15         C16      SINGLE       n     1.512   0.010
TMP          N7         C17      SINGLE       n     1.347   0.010
TMP         C17         C18      SINGLE       n     1.489   0.010
TMP         C18         C19      DOUBLE       n     1.301   0.016
TMP         C17          O2      DOUBLE       n     1.232   0.010
TMP          C1          C4      SINGLE       y     1.460   0.010
TMP          C3          C7      SINGLE       y     1.414   0.012
TMP          N4          N5      SINGLE       y     1.366   0.012
TMP          N6         C16      SINGLE       n     1.469   0.014
TMP          N1          H1      SINGLE       n     0.886   0.020
TMP          C2          H2      SINGLE       n     0.942   0.020
TMP          C5          H3      SINGLE       n     0.965   0.020
TMP          C6          H4      SINGLE       n     0.965   0.020
TMP          C8          H5      SINGLE       n     0.943   0.020
TMP         C10          H6      SINGLE       n     0.976   0.020
TMP         C11          H7      SINGLE       n     0.982   0.015
TMP         C11          H8      SINGLE       n     0.982   0.015
TMP         C12          H9      SINGLE       n     0.977   0.011
TMP         C12         H10      SINGLE       n     0.977   0.011
TMP         C13         H11      SINGLE       n     0.978   0.011
TMP         C13         H12      SINGLE       n     0.978   0.011
TMP         C14         H13      SINGLE       n     0.978   0.016
TMP         C14         H14      SINGLE       n     0.978   0.016
TMP         C15         H15      SINGLE       n     0.978   0.016
TMP         C15         H16      SINGLE       n     0.978   0.016
TMP         C16         H17      SINGLE       n     0.978   0.011
TMP         C16         H18      SINGLE       n     0.978   0.011
TMP         C18         H19      SINGLE       n     0.940   0.010
TMP         C19         H20      SINGLE       n     0.948   0.020
TMP         C19         H21      SINGLE       n     0.948   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
TMP          O1          C1          N1     119.989    1.50
TMP          O1          C1          C4     124.006    1.50
TMP          N1          C1          C4     116.005    1.50
TMP          C1          N1          C2     122.350    1.50
TMP          C1          N1          H1     118.523    1.50
TMP          C2          N1          H1     119.127    1.50
TMP          N1          C2          N2     122.273    2.18
TMP          N1          C2          H2     119.069    2.13
TMP          N2          C2          H2     118.658    1.50
TMP          C2          N2          C3     118.389    1.50
TMP          N2          C3          C4     121.857    1.50
TMP          N2          C3          C7     118.564    1.50
TMP          C4          C3          C7     119.579    1.50
TMP          C3          C4          C5     118.748    1.50
TMP          C3          C4          C1     119.126    1.50
TMP          C5          C4          C1     122.126    1.50
TMP          C4          C5          C6     119.508    1.50
TMP          C4          C5          H3     119.750    1.50
TMP          C6          C5          H3     120.742    1.50
TMP          C5          C6          N3     122.816    1.50
TMP          C5          C6          H4     119.058    1.51
TMP          N3          C6          H4     118.126    1.50
TMP          C6          N3          C7     118.581    1.50
TMP          N3          C7          N4     117.105    1.50
TMP          N3          C7          C3     120.767    1.87
TMP          N4          C7          C3     122.127    1.68
TMP          C7          N4          C8     128.673    1.50
TMP          C7          N4          N5     120.475    1.62
TMP          C8          N4          N5     110.852    1.50
TMP          N4          C8          C9     108.078    1.50
TMP          N4          C8          H5     125.445    2.94
TMP          C9          C8          H5     126.477    1.50
TMP          C8          C9         C10     106.445    1.50
TMP          C8          C9         C11     125.935    2.31
TMP         C10          C9         C11     127.621    1.92
TMP          C9         C10          N5     109.939    1.50
TMP          C9         C10          H6     127.134    3.00
TMP          N5         C10          H6     122.927    1.50
TMP         C10          N5          N4     104.687    1.50
TMP          C9         C11         C12     113.880    2.07
TMP          C9         C11          H7     108.985    1.50
TMP          C9         C11          H8     108.985    1.50
TMP         C12         C11          H7     109.065    1.50
TMP         C12         C11          H8     109.065    1.50
TMP          H7         C11          H8     107.724    1.50
TMP         C11         C12          N6     113.409    2.39
TMP         C11         C12          H9     108.546    1.50
TMP         C11         C12         H10     108.546    1.50
TMP          N6         C12          H9     108.913    1.50
TMP          N6         C12         H10     108.913    1.50
TMP          H9         C12         H10     107.868    1.50
TMP         C12          N6         C13     111.219    1.66
TMP         C12          N6         C16     111.219    1.66
TMP         C13          N6         C16     108.582    1.50
TMP          N6         C13         C14     110.891    1.50
TMP          N6         C13         H11     109.491    1.50
TMP          N6         C13         H12     109.491    1.50
TMP         C14         C13         H11     109.532    1.50
TMP         C14         C13         H12     109.532    1.50
TMP         H11         C13         H12     108.187    1.50
TMP         C13         C14          N7     110.526    1.50
TMP         C13         C14         H13     109.532    1.50
TMP         C13         C14         H14     109.532    1.50
TMP          N7         C14         H13     109.471    1.50
TMP          N7         C14         H14     109.471    1.50
TMP         H13         C14         H14     108.187    1.50
TMP         C14          N7         C15     112.741    1.50
TMP         C14          N7         C17     123.630    3.00
TMP         C15          N7         C17     123.630    3.00
TMP          N7         C15         C16     110.526    1.50
TMP          N7         C15         H15     109.471    1.50
TMP          N7         C15         H16     109.471    1.50
TMP         C16         C15         H15     109.532    1.50
TMP         C16         C15         H16     109.532    1.50
TMP         H15         C15         H16     108.187    1.50
TMP         C15         C16          N6     110.891    1.50
TMP         C15         C16         H17     109.532    1.50
TMP         C15         C16         H18     109.532    1.50
TMP          N6         C16         H17     109.491    1.50
TMP          N6         C16         H18     109.491    1.50
TMP         H17         C16         H18     108.187    1.50
TMP          N7         C17         C18     118.407    1.50
TMP          N7         C17          O2     121.146    1.50
TMP         C18         C17          O2     120.446    1.50
TMP         C17         C18         C19     120.987    1.50
TMP         C17         C18         H19     119.507    1.50
TMP         C19         C18         H19     119.506    1.50
TMP         C18         C19         H20     120.321    2.40
TMP         C18         C19         H21     120.321    2.40
TMP         H20         C19         H21     119.359    2.15
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
TMP             sp2_sp2_3          N3          C7          N4          C8       0.000   10.00     2
TMP       const_sp2_sp2_2          C9          C8          N4          C7     180.000   10.00     2
TMP              const_52          C7          N4          N5         C10     180.000   10.00     2
TMP       const_sp2_sp2_6          N4          C8          C9         C11     180.000   10.00     2
TMP              const_10          N5         C10          C9         C11     180.000   10.00     2
TMP            sp2_sp3_14          C8          C9         C11         C12     -90.000   10.00     6
TMP              const_13          C9         C10          N5          N4       0.000   10.00     2
TMP            sp3_sp3_25          C9         C11         C12          N6     180.000   10.00     3
TMP            sp3_sp3_34         C11         C12          N6         C13     180.000   10.00     3
TMP             sp3_sp3_2         C14         C13          N6         C12     180.000   10.00     3
TMP            sp3_sp3_41         C15         C16          N6         C12     -60.000   10.00     3
TMP             sp3_sp3_7          N6         C13         C14          N7     -60.000   10.00     3
TMP              const_17          O1          C1          N1          C2     180.000   10.00     2
TMP              const_45          O1          C1          C4          C3     180.000   10.00     2
TMP             sp2_sp3_4         C17          N7         C14         C13     180.000   10.00     6
TMP            sp2_sp3_10         C17          N7         C15         C16     180.000   10.00     6
TMP             sp2_sp2_5         C18         C17          N7         C14     180.000   10.00     2
TMP            sp3_sp3_16          N7         C15         C16          N6      60.000   10.00     3
TMP            sp2_sp2_11          O2         C17         C18         C19       0.000   10.00     2
TMP            sp2_sp2_13         C17         C18         C19         H20     180.000   10.00     2
TMP              const_19          N2          C2          N1          C1       0.000   10.00     2
TMP              const_23          N1          C2          N2          C3       0.000   10.00     2
TMP              const_25          C4          C3          N2          C2       0.000   10.00     2
TMP              const_49          N2          C3          C7          N3     180.000   10.00     2
TMP              const_28          N2          C3          C4          C5     180.000   10.00     2
TMP              const_31          C3          C4          C5          C6       0.000   10.00     2
TMP              const_35          C4          C5          C6          N3       0.000   10.00     2
TMP              const_39          C5          C6          N3          C7       0.000   10.00     2
TMP              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
TMP    plan-1          C1   0.020
TMP    plan-1          C3   0.020
TMP    plan-1          C4   0.020
TMP    plan-1          C5   0.020
TMP    plan-1          C6   0.020
TMP    plan-1          C7   0.020
TMP    plan-1          H3   0.020
TMP    plan-1          H4   0.020
TMP    plan-1          N2   0.020
TMP    plan-1          N3   0.020
TMP    plan-1          N4   0.020
TMP    plan-2         C10   0.020
TMP    plan-2         C11   0.020
TMP    plan-2          C7   0.020
TMP    plan-2          C8   0.020
TMP    plan-2          C9   0.020
TMP    plan-2          H5   0.020
TMP    plan-2          H6   0.020
TMP    plan-2          N4   0.020
TMP    plan-2          N5   0.020
TMP    plan-3          C1   0.020
TMP    plan-3          C2   0.020
TMP    plan-3          C3   0.020
TMP    plan-3          C4   0.020
TMP    plan-3          C5   0.020
TMP    plan-3          C7   0.020
TMP    plan-3          H1   0.020
TMP    plan-3          H2   0.020
TMP    plan-3          N1   0.020
TMP    plan-3          N2   0.020
TMP    plan-3          O1   0.020
TMP    plan-4         C14   0.020
TMP    plan-4         C15   0.020
TMP    plan-4         C17   0.020
TMP    plan-4          N7   0.020
TMP    plan-5         C17   0.020
TMP    plan-5         C18   0.020
TMP    plan-5          N7   0.020
TMP    plan-5          O2   0.020
TMP    plan-6         C17   0.020
TMP    plan-6         C18   0.020
TMP    plan-6         C19   0.020
TMP    plan-6         H19   0.020
TMP    plan-7         C18   0.020
TMP    plan-7         C19   0.020
TMP    plan-7         H20   0.020
TMP    plan-7         H21   0.020
