# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 01:13:30 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(cc1C(N)=O)c2ccccc2
#
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
 87V  87V  2-methyl-5-phenyl-1H-pyrrole-3-carboxamide  ligand  27  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_87V
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
 87V  C4   C  CR16  0  -0.330  -2.3824   1.2128   0.4022
 87V  C5   C  CR16  0  -0.318  -2.5820  -1.0534  -0.3628
 87V  C6   C  CR15  0  -0.428   0.6526   0.8699  -0.0114
 87V  C7   C  CR6   0   0.076  -1.7687   0.0119   0.0330
 87V  C8   C  CR5   0  -0.147   1.9177   0.2229   0.0294
 87V  C10  C  CR5   0   0.345   1.6788  -1.1406   0.1240
 87V  C1   C  CR16  0  -0.271  -4.5607   0.2767  -0.0208
 87V  C2   C  CR16  0  -0.235  -3.7609   1.3442   0.3699
 87V  C3   C  CR16  0  -0.238  -3.9630  -0.9224  -0.3836
 87V  C9   C  CR5   0   0.354  -0.3157  -0.0998   0.0542
 87V  C12  C  CH3   0  -0.725   2.5968  -2.3075   0.2170
 87V  N13  N  NR15  0  -0.692   0.3382  -1.3034   0.1285
 87V  N14  N  NH2   0  -0.824   3.2934   2.1576  -0.2444
 87V  O15  O  O     0  -0.497   4.2760   0.1652   0.1253
 87V  H1   H  HCR6  0   0.251  -1.7771   2.0478   0.7316
 87V  H2   H  HCR6  0   0.246  -2.1456  -1.9923  -0.6813
 87V  H3   H  HCR5  0   0.251   0.4617   1.9292  -0.0928
 87V  H4   H  HCR6  0   0.257  -5.6376   0.3790  -0.0405
 87V  H5   H  HCR6  0   0.258  -4.2133   2.2830   0.6623
 87V  H6   H  HCR6  0   0.259  -4.5721  -1.7612  -0.6950
 87V  H7   H  HCH3  0   0.254   3.1858  -2.2772   1.1330
 87V  H8   H  HCH3  0   0.245   2.0351  -3.2411   0.2094
 87V  H9   H  HCH3  0   0.255   3.2981  -2.3271  -0.6154
 87V  H10  H  HNR5  0   0.413  -0.1124  -2.1994   0.2300
 87V  H11  H  HNH2  0   0.405   2.4761   2.6913  -0.4806
 87V  H12  H  HNH2  0   0.399   4.1822   2.6151  -0.3605
 87V  C11  C  C     0   0.439   3.2529   0.8277  -0.0272

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
 87V  C2   C1   aromatic  1.390  0.020  1.390
 87V  C2   C4   aromatic  1.385  0.020  1.385
 87V  C1   C3   aromatic  1.388  0.020  1.388
 87V  C4   C7   aromatic  1.398  0.020  1.398
 87V  C3   C5   aromatic  1.387  0.020  1.387
 87V  C7   C5   aromatic  1.398  0.020  1.398
 87V  C7   C9   single    1.457  0.020  1.457
 87V  N14  C11  single    1.348  0.020  1.348
 87V  C6   C9   aromatic  1.372  0.020  1.372
 87V  C6   C8   aromatic  1.421  0.020  1.421
 87V  C9   N13  aromatic  1.372  0.020  1.372
 87V  C8   C11  single    1.467  0.020  1.467
 87V  C8   C10  aromatic  1.388  0.020  1.388
 87V  C11  O15  double    1.228  0.020  1.228
 87V  N13  C10  aromatic  1.350  0.020  1.350
 87V  C10  C12  single    1.488  0.020  1.488
 87V  C4   H1   single    0.930  0.020  1.080
 87V  C5   H2   single    0.930  0.020  1.080
 87V  C6   H3   single    0.930  0.020  1.080
 87V  C1   H4   single    0.930  0.020  1.080
 87V  C2   H5   single    0.930  0.020  1.080
 87V  C3   H6   single    0.930  0.020  1.080
 87V  C12  H7   single    0.970  0.020  1.090
 87V  C12  H8   single    0.970  0.020  1.090
 87V  C12  H9   single    0.970  0.020  1.090
 87V  N13  H10  single    0.860  0.020  1.020
 87V  N14  H11  single    0.860  0.020  1.020
 87V  N14  H12  single    0.860  0.020  1.020

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
 87V  H1   C4   C2   119.37  3.000
 87V  H1   C4   C7   119.82  3.000
 87V  C2   C4   C7   120.81  3.000
 87V  H2   C5   C3   118.59  3.000
 87V  H2   C5   C7   120.63  3.000
 87V  C3   C5   C7   120.77  3.000
 87V  H3   C6   C9   124.92  3.000
 87V  H3   C6   C8   127.32  3.000
 87V  C9   C6   C8   107.76  3.000
 87V  C9   C7   C5   121.73  3.000
 87V  C9   C7   C4   119.97  3.000
 87V  C5   C7   C4   118.30  3.000
 87V  C11  C8   C10  124.37  3.000
 87V  C10  C8   C6   107.21  3.000
 87V  C11  C8   C6   128.41  3.000
 87V  N13  C10  C12  121.19  3.000
 87V  C12  C10  C8   131.98  3.000
 87V  N13  C10  C8   106.84  3.000
 87V  H4   C1   C3   120.37  3.000
 87V  H4   C1   C2   120.34  3.000
 87V  C3   C1   C2   119.29  3.000
 87V  H5   C2   C1   120.11  3.000
 87V  H5   C2   C4   119.47  3.000
 87V  C1   C2   C4   120.42  3.000
 87V  H6   C3   C1   120.15  3.000
 87V  H6   C3   C5   119.43  3.000
 87V  C1   C3   C5   120.41  3.000
 87V  N13  C9   C7   122.91  3.000
 87V  N13  C9   C6   106.64  3.000
 87V  C7   C9   C6   130.45  3.000
 87V  H9   C12  H8   108.14  3.000
 87V  H9   C12  H7   107.16  3.000
 87V  H8   C12  H7   107.96  3.000
 87V  H9   C12  C10  111.34  3.000
 87V  H8   C12  C10  110.71  3.000
 87V  H7   C12  C10  111.37  3.000
 87V  H10  N13  C9   124.91  3.000
 87V  H10  N13  C10  123.44  3.000
 87V  C9   N13  C10  111.55  3.000
 87V  H12  N14  H11  116.74  3.000
 87V  H12  N14  C11  119.57  3.000
 87V  H11  N14  C11  122.53  3.000
 87V  O15  C11  N14  121.81  3.000
 87V  O15  C11  C8   122.07  3.000
 87V  N14  C11  C8   116.12  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
 87V  CONST_01  C3   C1   C2   C4     0.00   0.0  0
 87V  CONST_02  C3   C5   C7   C4     0.00   0.0  0
 87V  CONST_05  C2   C1   C3   C5     0.00   0.0  0
 87V  CONST_06  C2   C4   C7   C5     0.00   0.0  0
 87V  CONST_09  C10  N13  C9   C6     0.00   0.0  0
 87V  CONST_10  N13  C10  C8   C6     0.00   0.0  0
 87V  CONST_11  C1   C2   C4   C7     0.00   0.0  0
 87V  CONST_12  C1   C3   C5   C7     0.00   0.0  0
 87V  CONST_13  C8   C6   C9   C7   180.00   0.0  0
 87V  CONST_14  C10  N13  C9   C7   180.00   0.0  0
 87V  CONST_15  N13  C9   C6   C8     0.00   0.0  0
 87V  CONST_16  C9   N13  C10  C8     0.00   0.0  0
 87V  CONST_17  C9   C6   C8   C10    0.00   0.0  0
 87V  CONST_18  C9   C7   C4   C2   180.00   0.0  0
 87V  CONST_19  C9   C7   C5   C3   180.00   0.0  0
 87V  CONST_20  C12  C10  C8   C6   180.00   0.0  0
 87V  CONST_21  C11  C8   C6   C9   180.00   0.0  0
 87V  CONST_22  C12  C10  N13  C9   180.00   0.0  0
 87V  CONST_23  N13  C10  C8   C11  180.00   0.0  0
 87V  CONST_24  H4   C1   C2   C4   180.00   0.0  0
 87V  CONST_25  H2   C5   C7   C4   180.00   0.0  0
 87V  CONST_26  H1   C4   C7   C5   180.00   0.0  0
 87V  CONST_27  H10  N13  C9   C6   180.00   0.0  0
 87V  CONST_28  H5   C2   C4   C7   180.00   0.0  0
 87V  CONST_29  H6   C3   C5   C7   180.00   0.0  0
 87V  CONST_30  H3   C6   C9   C7     0.00   0.0  0
 87V  CONST_31  H11  N14  C11  C8     0.00   0.0  0
 87V  CONST_32  H12  N14  C11  C8   180.00   0.0  0
 87V  Var_01    N14  C11  C8   C6    -5.39  30.0  2
 87V  Var_02    H7   C12  C10  C8    63.70  30.0  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
 87V  plan-1  C6   0.020
 87V  plan-1  C7   0.020
 87V  plan-1  C8   0.020
 87V  plan-1  C10  0.020
 87V  plan-1  C9   0.020
 87V  plan-1  C12  0.020
 87V  plan-1  N13  0.020
 87V  plan-1  H3   0.020
 87V  plan-1  H10  0.020
 87V  plan-1  C11  0.020
 87V  plan-2  C4   0.020
 87V  plan-2  C5   0.020
 87V  plan-2  C7   0.020
 87V  plan-2  C1   0.020
 87V  plan-2  C2   0.020
 87V  plan-2  C3   0.020
 87V  plan-2  C9   0.020
 87V  plan-2  H1   0.020
 87V  plan-2  H2   0.020
 87V  plan-2  H4   0.020
 87V  plan-2  H5   0.020
 87V  plan-2  H6   0.020
 87V  plan-3  C8   0.020
 87V  plan-3  N14  0.020
 87V  plan-3  O15  0.020
 87V  plan-3  H11  0.020
 87V  plan-3  H12  0.020
 87V  plan-3  C11  0.020

