# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:10:49 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccc2cccnc12
#
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
 GVH  GVH  1H-pyrrolo[2,3-b]pyridine  ligand  15  9  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVH
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
 GVH  N1   N  N     0  -0.427   2.9834  -1.5738  -1.9504
 GVH  C2   C  CR56  0   0.459   1.9477  -1.0266  -2.5667
 GVH  C3   C  CR56  0   0.005   0.8201  -0.4312  -1.9511
 GVH  C4   C  CR16  0  -0.223   0.7976  -0.4214  -0.5581
 GVH  C20  C  CR15  0  -0.444  -0.0326   0.0236  -3.0023
 GVH  C5   C  CR16  0  -0.346   1.8718  -0.9896   0.1047
 GVH  C6   C  CR16  0  -0.091   2.9278  -1.5458  -0.6266
 GVH  N7   N  NR15  0  -0.661   1.7763  -0.9336  -3.9132
 GVH  C8   C  CR15  0  -0.002   0.5901  -0.3035  -4.1719
 GVH  H6   H  HCR6  0   0.254   3.7666  -1.9888  -0.1017
 GVH  H7   H  HNR5  0   0.411   2.4246  -1.2656  -4.6087
 GVH  H4   H  HCR6  0   0.262  -0.0283   0.0153  -0.0108
 GVH  H20  H  HCR5  0   0.253  -0.9802   0.5286  -2.9060
 GVH  H5   H  HCR6  0   0.262   1.9086  -1.0096   1.1852
 GVH  H8   H  HCR5  0   0.288   0.2745  -0.1341  -5.1886

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
 GVH  N1   C2   aromatic  1.324  0.020  1.324
 GVH  C2   C3   aromatic  1.416  0.020  1.416
 GVH  C3   C4   aromatic  1.393  0.020  1.393
 GVH  C3   C20  single    1.428  0.020  1.428
 GVH  C4   C5   aromatic  1.384  0.020  1.384
 GVH  N1   C6   aromatic  1.325  0.020  1.325
 GVH  C5   C6   aromatic  1.400  0.020  1.400
 GVH  C2   N7   single    1.361  0.020  1.361
 GVH  C20  C8   double    1.365  0.020  1.365
 GVH  N7   C8   single    1.368  0.020  1.368
 GVH  C6   H6   single    0.930  0.020  1.080
 GVH  N7   H7   single    0.860  0.020  1.020
 GVH  C4   H4   single    0.930  0.020  1.080
 GVH  C20  H20  single    0.930  0.020  1.080
 GVH  C5   H5   single    0.930  0.020  1.080
 GVH  C8   H8   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
 GVH  C6   N1   C2   115.06  3.000
 GVH  N7   C2   C3   107.53  3.000
 GVH  N7   C2   N1   125.99  3.000
 GVH  C3   C2   N1   126.48  3.000
 GVH  C20  C3   C4   136.40  3.000
 GVH  C20  C3   C2   106.82  3.000
 GVH  C4   C3   C2   116.78  3.000
 GVH  H4   C4   C5   121.03  3.000
 GVH  H4   C4   C3   121.37  3.000
 GVH  C5   C4   C3   117.60  3.000
 GVH  H20  C20  C8   126.15  3.000
 GVH  H20  C20  C3   127.47  3.000
 GVH  C8   C20  C3   106.39  3.000
 GVH  H5   C5   C6   119.27  3.000
 GVH  H5   C5   C4   120.83  3.000
 GVH  C6   C5   C4   119.89  3.000
 GVH  H6   C6   C5   119.55  3.000
 GVH  H6   C6   N1   116.27  3.000
 GVH  C5   C6   N1   124.19  3.000
 GVH  H7   N7   C8   125.41  3.000
 GVH  H7   N7   C2   125.44  3.000
 GVH  C8   N7   C2   109.14  3.000
 GVH  H8   C8   N7   120.31  3.000
 GVH  H8   C8   C20  129.57  3.000
 GVH  N7   C8   C20  110.12  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
 GVH  CONST_01  C4  C3  C2  N1    0.00  0.0  0
 GVH  CONST_02  C4  C5  C6  N1    0.00  0.0  0
 GVH  CONST_03  C5  C6  N1  C2    0.00  0.0  0
 GVH  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 GVH  CONST_05  C6  N1  C2  C3    0.00  0.0  0
 GVH  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 GVH  CONST_07  H5  C5  C6  N1  180.00  0.0  0
 GVH  CONST_08  H6  C6  N1  C2  180.00  0.0  0
 GVH  CONST_09  H4  C4  C3  C2  180.00  0.0  0

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
 GVH  plan-1  N1   0.020
 GVH  plan-1  C2   0.020
 GVH  plan-1  C3   0.020
 GVH  plan-1  C4   0.020
 GVH  plan-1  C20  0.020
 GVH  plan-1  C5   0.020
 GVH  plan-1  C6   0.020
 GVH  plan-1  N7   0.020
 GVH  plan-1  C8   0.020
 GVH  plan-1  H6   0.020
 GVH  plan-1  H7   0.020
 GVH  plan-1  H4   0.020
 GVH  plan-1  H20  0.020
 GVH  plan-1  H5   0.020
 GVH  plan-1  H8   0.020

