# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:19:35 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-pyrrol-1-ylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1n2cccc2
#
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
 60Q  60Q  '2-pyrrol-1-ylbenzoic acid'  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_60Q
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
 60Q  C13   C  CR15  0  -0.358   3.1363  -0.0017   0.7276
 60Q  C01   C  CR16  0  -0.250  -2.2153   2.1584   0.1080
 60Q  C02   C  CR16  0  -0.270  -0.8396   1.9870   0.1016
 60Q  C03   C  CR6   0   0.330  -0.2927   0.7153   0.0017
 60Q  C04   C  CR6   0  -0.073  -1.1276  -0.4024  -0.0884
 60Q  C05   C  CR16  0  -0.266  -2.5088  -0.2182  -0.0398
 60Q  C06   C  CR16  0  -0.240  -3.0515   1.0535   0.0478
 60Q  C07   C  C     0   0.500  -0.5765  -1.7615  -0.3465
 60Q  O08   O  OH1   0  -0.587  -1.2941  -2.7087   0.2418
 60Q  O09   O  O     0  -0.417   0.3862  -1.9828  -1.0352
 60Q  N10   N  NR5   0  -0.509   1.1093   0.5780   0.0505
 60Q  C11   C  CR15  0  -0.061   1.9896   1.1238  -0.8421
 60Q  C12   C  CR15  0  -0.369   3.2560   0.7790  -0.4529
 60Q  C14   C  CR15  0  -0.072   1.8014  -0.1095   1.0087
 60Q  H131  H  HCR5  0   0.244   3.9389  -0.4258   1.3102
 60Q  H021  H  HCR6  0   0.281  -0.1811   2.8405   0.1944
 60Q  H051  H  HCR6  0   0.278  -3.1709  -1.0708  -0.1007
 60Q  H061  H  HCR6  0   0.272  -4.1254   1.1788   0.0684
 60Q  H1    H  HOH1  0   0.489  -0.9524  -3.5825  -0.0018
 60Q  H111  H  HCR5  0   0.279   1.6405   1.6911  -1.6900
 60Q  H121  H  HCR5  0   0.245   4.1678   1.0538  -0.9593
 60Q  H141  H  HCR5  0   0.280   1.2883  -0.5947   1.8236
 60Q  H011  H  HCR6  0   0.274  -2.6302   3.1547   0.1825

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
 60Q  C05  C06   aromatic  1.385  0.020  1.385
 60Q  C05  C04   aromatic  1.394  0.020  1.394
 60Q  C06  C01   aromatic  1.387  0.020  1.387
 60Q  O09  C07   double    1.204  0.020  1.204
 60Q  C07  C04   single    1.489  0.020  1.489
 60Q  C07  O08   single    1.326  0.020  1.326
 60Q  C04  C03   aromatic  1.398  0.020  1.398
 60Q  C01  C02   aromatic  1.386  0.020  1.386
 60Q  C03  C02   aromatic  1.388  0.020  1.388
 60Q  C03  N10   single    1.409  0.020  1.409
 60Q  N10  C11   aromatic  1.367  0.020  1.367
 60Q  N10  C14   aromatic  1.367  0.020  1.367
 60Q  C11  C12   aromatic  1.369  0.020  1.369
 60Q  C14  C13   aromatic  1.368  0.020  1.368
 60Q  C12  C13   aromatic  1.420  0.020  1.420
 60Q  C13  H131  single    0.930  0.020  1.080
 60Q  C01  H011  single    0.930  0.020  1.080
 60Q  C02  H021  single    0.930  0.020  1.080
 60Q  C05  H051  single    0.930  0.020  1.080
 60Q  C06  H061  single    0.930  0.020  1.080
 60Q  O08  H1    single    0.850  0.020  0.980
 60Q  C11  H111  single    0.930  0.020  1.080
 60Q  C12  H121  single    0.930  0.020  1.080
 60Q  C14  H141  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
 60Q  H131  C13  C14  125.73  3.000
 60Q  H131  C13  C12  127.03  3.000
 60Q  C14   C13  C12  107.23  3.000
 60Q  H011  C01  C06  120.36  3.000
 60Q  H011  C01  C02  119.66  3.000
 60Q  C06   C01  C02  119.97  3.000
 60Q  H021  C02  C03  119.28  3.000
 60Q  H021  C02  C01  120.39  3.000
 60Q  C03   C02  C01  120.31  3.000
 60Q  N10   C03  C04  121.22  3.000
 60Q  N10   C03  C02  118.61  3.000
 60Q  C04   C03  C02  120.12  3.000
 60Q  C07   C04  C05  119.55  3.000
 60Q  C07   C04  C03  121.32  3.000
 60Q  C05   C04  C03  118.93  3.000
 60Q  H051  C05  C06  119.18  3.000
 60Q  H051  C05  C04  120.03  3.000
 60Q  C06   C05  C04  120.77  3.000
 60Q  H061  C06  C05  119.78  3.000
 60Q  H061  C06  C01  120.37  3.000
 60Q  C05   C06  C01  119.85  3.000
 60Q  O09   C07  O08  123.72  3.000
 60Q  O08   C07  C04  112.01  3.000
 60Q  O09   C07  C04  124.24  3.000
 60Q  H1    O08  C07  109.98  3.000
 60Q  C14   N10  C11  109.41  3.000
 60Q  C14   N10  C03  125.21  3.000
 60Q  C11   N10  C03  125.37  3.000
 60Q  H111  C11  C12  130.96  3.000
 60Q  H111  C11  N10  120.99  3.000
 60Q  C12   C11  N10  108.02  3.000
 60Q  H121  C12  C11  125.75  3.000
 60Q  H121  C12  C13  126.98  3.000
 60Q  C11   C12  C13  107.26  3.000
 60Q  H141  C14  N10  121.00  3.000
 60Q  H141  C14  C13  130.91  3.000
 60Q  N10   C14  C13  108.07  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
 60Q  CONST_01  C03   N10  C14  C13  180.00   0.0  0
 60Q  CONST_02  C11   N10  C14  C13    0.00   0.0  0
 60Q  CONST_03  N10   C11  C12  C13    0.00   0.0  0
 60Q  CONST_04  C04   C05  C06  C01    0.00   0.0  0
 60Q  CONST_05  C04   C03  C02  C01    0.00   0.0  0
 60Q  CONST_06  N10   C03  C02  C01  180.00   0.0  0
 60Q  CONST_07  C05   C06  C01  C02    0.00   0.0  0
 60Q  CONST_08  C05   C04  C03  C02    0.00   0.0  0
 60Q  CONST_11  C06   C05  C04  C03    0.00   0.0  0
 60Q  CONST_12  C06   C01  C02  C03    0.00   0.0  0
 60Q  CONST_13  C12   C11  N10  C03  180.00   0.0  0
 60Q  CONST_16  N10   C03  C04  C05  180.00   0.0  0
 60Q  CONST_17  C12   C13  C14  N10    0.00   0.0  0
 60Q  CONST_18  C14   C13  C12  C11    0.00   0.0  0
 60Q  CONST_19  C14   N10  C11  C12    0.00   0.0  0
 60Q  CONST_20  C07   C04  C03  C02  180.00   0.0  0
 60Q  CONST_21  C07   C04  C05  C06  180.00   0.0  0
 60Q  CONST_22  N10   C03  C04  C07    0.00   0.0  0
 60Q  CONST_23  H111  C11  C12  C13  180.00   0.0  0
 60Q  CONST_24  H051  C05  C06  C01  180.00   0.0  0
 60Q  CONST_25  H061  C06  C01  C02  180.00   0.0  0
 60Q  CONST_26  H011  C01  C02  C03  180.00   0.0  0
 60Q  CONST_27  H141  C14  N10  C03    0.00   0.0  0
 60Q  CONST_28  H021  C02  C03  C04  180.00   0.0  0
 60Q  CONST_29  H121  C12  C11  N10  180.00   0.0  0
 60Q  CONST_30  H131  C13  C14  N10  180.00   0.0  0
 60Q  CONST_31  H1    O08  C07  C04  180.00   0.0  0
 60Q  Var_01    O09   C07  C04  C03  -33.90  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
 60Q  plan-1  C13   0.020
 60Q  plan-1  C03   0.020
 60Q  plan-1  N10   0.020
 60Q  plan-1  C11   0.020
 60Q  plan-1  C12   0.020
 60Q  plan-1  C14   0.020
 60Q  plan-1  H131  0.020
 60Q  plan-1  H111  0.020
 60Q  plan-1  H121  0.020
 60Q  plan-1  H141  0.020
 60Q  plan-2  C01   0.020
 60Q  plan-2  C02   0.020
 60Q  plan-2  C03   0.020
 60Q  plan-2  C04   0.020
 60Q  plan-2  C05   0.020
 60Q  plan-2  C06   0.020
 60Q  plan-2  C07   0.020
 60Q  plan-2  N10   0.020
 60Q  plan-2  H021  0.020
 60Q  plan-2  H051  0.020
 60Q  plan-2  H061  0.020
 60Q  plan-2  H011  0.020
 60Q  plan-3  C04   0.020
 60Q  plan-3  C07   0.020
 60Q  plan-3  O08   0.020
 60Q  plan-3  O09   0.020
 60Q  plan-3  H1    0.020

