# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:17:35 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-cyclopropyl-1~{H}-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c[nH]c(n1)C2CC2
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 GWP  GWP  2-cyclopropyl-1~{H}-imidazole-4-carboxamide  ligand  20  11  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GWP
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GWP  N1   N  NR15  0  -0.634  -0.7464   1.1120   0.4848
 GWP  C4   C  CH1   0  -0.374  -2.3050  -0.7520  -0.1125
 GWP  C5   C  CH2   0  -0.476  -3.4781   0.0598  -0.5944
 GWP  C6   C  CH2   0  -0.478  -3.4335  -0.4045   0.8212
 GWP  O    O  O     0  -0.496   3.4341   0.6850   0.1899
 GWP  N    N  NH2   0  -0.810   2.8475  -1.3653  -0.5764
 GWP  C1   C  CR5   0   0.000   1.1425   0.1497   0.0602
 GWP  N2   N  N     0  -0.480   0.1541  -0.7552  -0.2234
 GWP  C3   C  CR5   0   0.515  -0.9752  -0.1515   0.0420
 GWP  C2   C  CR15  0  -0.065   0.5959   1.3208   0.5035
 GWP  H1   H  HNR5  0   0.426  -1.4394   1.7917   0.7602
 GWP  H2   H  HCH1  0   0.280  -2.2548  -1.7792  -0.4503
 GWP  H3   H  HCH2  0   0.259  -3.3201   1.1120  -0.7967
 GWP  H4   H  HCH2  0   0.268  -4.1649  -0.4232  -1.2768
 GWP  H5   H  HCH2  0   0.269  -4.0889  -1.2107   1.1230
 GWP  H6   H  HCH2  0   0.259  -3.2460   0.3272   1.5975
 GWP  H7   H  HNH2  0   0.402   3.7983  -1.6663  -0.7081
 GWP  H8   H  HNH2  0   0.406   2.1062  -2.0081  -0.7990
 GWP  H10  H  HCR5  0   0.298   1.0311   2.2525   0.8214
 GWP  C    C  C     0   0.430   2.5757  -0.1425  -0.0995

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 GWP  C5  C4   single    1.506  0.020  1.506
 GWP  C5  C6   single    1.490  0.020  1.490
 GWP  C4  C3   single    1.467  0.020  1.467
 GWP  C4  C6   single    1.505  0.020  1.505
 GWP  N1  C3   aromatic  1.358  0.020  1.358
 GWP  N1  C2   aromatic  1.359  0.020  1.359
 GWP  C3  N2   aromatic  1.308  0.020  1.308
 GWP  C2  C1   aromatic  1.366  0.020  1.366
 GWP  N2  C1   aromatic  1.370  0.020  1.370
 GWP  C1  C    single    1.471  0.020  1.471
 GWP  C   O    double    1.227  0.020  1.227
 GWP  C   N    single    1.340  0.020  1.340
 GWP  N1  H1   single    0.860  0.020  1.020
 GWP  C4  H2   single    0.970  0.020  1.090
 GWP  C5  H3   single    0.970  0.020  1.090
 GWP  C5  H4   single    0.970  0.020  1.090
 GWP  C6  H5   single    0.970  0.020  1.090
 GWP  C6  H6   single    0.970  0.020  1.090
 GWP  N   H7   single    0.860  0.020  1.020
 GWP  N   H8   single    0.860  0.020  1.020
 GWP  C2  H10  single    0.930  0.020  1.080

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
 GWP  H1   N1  C2  124.84  3.000
 GWP  H1   N1  C3  126.87  3.000
 GWP  C2   N1  C3  108.30  3.000
 GWP  H2   C4  C3  112.28  3.000
 GWP  H2   C4  C6  116.58  3.000
 GWP  C3   C4  C6  121.31  3.000
 GWP  H2   C4  C5  116.61  3.000
 GWP  C6   C4  C5   59.34  3.000
 GWP  C3   C4  C5  121.27  3.000
 GWP  H4   C5  H3  114.10  3.000
 GWP  H4   C5  C6  118.62  3.000
 GWP  H3   C5  C6  118.41  3.000
 GWP  H4   C5  C4  117.11  3.000
 GWP  H3   C5  C4  118.03  3.000
 GWP  C6   C5  C4   60.32  3.000
 GWP  H6   C6  H5  114.10  3.000
 GWP  H6   C6  C5  118.39  3.000
 GWP  H5   C6  C5  118.61  3.000
 GWP  H6   C6  C4  118.08  3.000
 GWP  H5   C6  C4  117.07  3.000
 GWP  C5   C6  C4   60.34  3.000
 GWP  H8   N   H7  118.43  3.000
 GWP  H8   N   C   120.82  3.000
 GWP  H7   N   C   120.75  3.000
 GWP  C2   C1  N2  110.16  3.000
 GWP  N2   C1  C   123.32  3.000
 GWP  C2   C1  C   126.52  3.000
 GWP  C3   N2  C1  106.03  3.000
 GWP  N2   C3  C4  124.91  3.000
 GWP  N2   C3  N1  110.50  3.000
 GWP  C4   C3  N1  124.59  3.000
 GWP  H10  C2  C1  132.53  3.000
 GWP  H10  C2  N1  122.45  3.000
 GWP  C1   C2  N1  105.01  3.000
 GWP  C1   C   N   114.66  3.000
 GWP  N    C   O   123.87  3.000
 GWP  C1   C   O   121.47  3.000

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
 GWP  CONST_01  C1   N2  C3  N1     0.00   0.0  0
 GWP  CONST_02  N2   C1  C2  N1     0.00   0.0  0
 GWP  CONST_03  C3   N1  C2  C1     0.00   0.0  0
 GWP  CONST_04  C2   N1  C3  N2     0.00   0.0  0
 GWP  CONST_05  C2   C1  N2  C3     0.00   0.0  0
 GWP  CONST_06  C2   N1  C3  C4   180.00   0.0  0
 GWP  CONST_07  C1   N2  C3  C4   180.00   0.0  0
 GWP  CONST_08  C    C1  C2  N1   180.00   0.0  0
 GWP  CONST_09  C3   N2  C1  C    180.00   0.0  0
 GWP  CONST_10  H1   N1  C3  C4     0.00   0.0  0
 GWP  CONST_11  H10  C2  C1  N2   180.00   0.0  0
 GWP  CONST_12  H7   N   C   C1   180.00   0.0  0
 GWP  CONST_13  H8   N   C   C1     0.00   0.0  0
 GWP  Var_01    C5   C4  C3  N1    37.17  30.0  2
 GWP  Var_02    C3   C4  C6  C5   110.23  30.0  1
 GWP  Var_03    H5   C6  C5  C4  -106.61  30.0  1
 GWP  Var_04    C2   C1  C   O      1.20  30.0  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
 GWP  chir_01  C4  C5  C3  C6  both

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
 GWP  plan-1  N1   0.020
 GWP  plan-1  C4   0.020
 GWP  plan-1  C1   0.020
 GWP  plan-1  N2   0.020
 GWP  plan-1  C3   0.020
 GWP  plan-1  C2   0.020
 GWP  plan-1  H1   0.020
 GWP  plan-1  H10  0.020
 GWP  plan-1  C    0.020
 GWP  plan-2  O    0.020
 GWP  plan-2  N    0.020
 GWP  plan-2  C1   0.020
 GWP  plan-2  H7   0.020
 GWP  plan-2  H8   0.020
 GWP  plan-2  C    0.020

