# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:37:42 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-(1-methylpyrrol-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cccc1c2cccc(c2)C(O)=O
#
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
 X6P  X6P  '3-(1-methylpyrrol-2-yl)benzoic acid'  ligand  25  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X6P
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
 X6P  N    N  NR5    0  -0.457   2.3523   0.9500  -0.2559
 X6P  C    C  CH3    0  -0.537   1.6407   2.0073  -0.9408
 X6P  O    O  O      0  -0.591  -2.7371   1.8592   0.9492
 X6P  C1   C  CR5    0   0.313   1.8488  -0.2642   0.1319
 X6P  C10  C  CR15   0  -0.353   4.0466  -0.1833   0.6293
 X6P  C11  C  CR15   0  -0.078   3.6802   1.0019   0.0416
 X6P  C2   C  CR6    0   0.080   0.4499  -0.6675  -0.0261
 X6P  C3   C  CR16   0  -0.319   0.1556  -1.9579  -0.4738
 X6P  C4   C  CR16   0  -0.230  -1.1613  -2.3755  -0.5928
 X6P  C5   C  CR16   0  -0.306  -2.2018  -1.5130  -0.2766
 X6P  C6   C  CR6    0  -0.082  -1.9346  -0.2231   0.1747
 X6P  C7   C  C      0   0.397  -3.0677   0.7279   0.5451
 X6P  C8   C  CR16   0  -0.347  -0.6096   0.1815   0.2985
 X6P  C9   C  CR15   0  -0.405   2.8871  -0.9884   0.6819
 X6P  O1   O  OC    -1  -0.594  -4.2268   0.2913   0.4124
 X6P  H    H  HCH3   0   0.251   1.1043   2.6527  -0.2464
 X6P  H1   H  HCH3   0   0.265   2.3549   2.6133  -1.4924
 X6P  H2   H  HCH3   0   0.259   0.9288   1.5896  -1.6489
 X6P  H8   H  HCR5   0   0.241   5.0343  -0.4385   0.9793
 X6P  H9   H  HCR5   0   0.268   4.2656   1.8742  -0.2024
 X6P  H3   H  HCR6   0   0.246   0.9624  -2.6303  -0.7389
 X6P  H4   H  HCR6   0   0.249  -1.3767  -3.3766  -0.9446
 X6P  H5   H  HCR6   0   0.243  -3.2273  -1.8416  -0.3795
 X6P  H6   H  HCR6   0   0.241  -0.4100   1.1732   0.6823
 X6P  H7   H  HCR5   0   0.242   2.8008  -1.9812   1.0965

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
 X6P  C4   C5   aromatic  1.388  0.020  1.388
 X6P  C4   C3   aromatic  1.387  0.020  1.387
 X6P  C5   C6   aromatic  1.392  0.020  1.392
 X6P  C3   C2   aromatic  1.397  0.020  1.397
 X6P  O    C7   deloc     1.246  0.020  1.246
 X6P  C    N    single    1.447  0.020  1.447
 X6P  C6   C7   single    1.525  0.020  1.525
 X6P  C6   C8   aromatic  1.391  0.020  1.391
 X6P  C2   C8   aromatic  1.396  0.020  1.396
 X6P  C2   C1   single    1.464  0.020  1.464
 X6P  C7   O1   deloc     1.246  0.020  1.246
 X6P  N    C1   aromatic  1.370  0.020  1.370
 X6P  N    C11  aromatic  1.362  0.020  1.362
 X6P  C1   C9   aromatic  1.380  0.020  1.380
 X6P  C11  C10  aromatic  1.373  0.020  1.373
 X6P  C9   C10  aromatic  1.413  0.020  1.413
 X6P  C    H    single    0.970  0.020  1.090
 X6P  C    H1   single    0.970  0.020  1.090
 X6P  C    H2   single    0.970  0.020  1.090
 X6P  C10  H8   single    0.930  0.020  1.080
 X6P  C11  H9   single    0.930  0.020  1.080
 X6P  C3   H3   single    0.930  0.020  1.080
 X6P  C4   H4   single    0.930  0.020  1.080
 X6P  C5   H5   single    0.930  0.020  1.080
 X6P  C8   H6   single    0.930  0.020  1.080
 X6P  C9   H7   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
 X6P  C11  N    C1   109.28  3.000
 X6P  C11  N    C    123.72  3.000
 X6P  C1   N    C    126.92  3.000
 X6P  H2   C    H1   108.29  3.000
 X6P  H2   C    H    108.68  3.000
 X6P  H1   C    H    108.47  3.000
 X6P  H2   C    N    110.46  3.000
 X6P  H1   C    N    108.93  3.000
 X6P  H    C    N    111.93  3.000
 X6P  C9   C1   C2   128.11  3.000
 X6P  C9   C1   N    107.53  3.000
 X6P  C2   C1   N    124.36  3.000
 X6P  H8   C10  C9   127.21  3.000
 X6P  H8   C10  C11  125.99  3.000
 X6P  C9   C10  C11  106.79  3.000
 X6P  H9   C11  C10  130.57  3.000
 X6P  H9   C11  N    120.71  3.000
 X6P  C10  C11  N    108.72  3.000
 X6P  C8   C2   C3   118.44  3.000
 X6P  C8   C2   C1   122.17  3.000
 X6P  C3   C2   C1   119.35  3.000
 X6P  H3   C3   C4   119.96  3.000
 X6P  H3   C3   C2   119.66  3.000
 X6P  C4   C3   C2   120.38  3.000
 X6P  H4   C4   C5   119.96  3.000
 X6P  H4   C4   C3   119.69  3.000
 X6P  C5   C4   C3   120.35  3.000
 X6P  H5   C5   C6   119.62  3.000
 X6P  H5   C5   C4   120.02  3.000
 X6P  C6   C5   C4   120.37  3.000
 X6P  C8   C6   C7   120.31  3.000
 X6P  C8   C6   C5   118.76  3.000
 X6P  C7   C6   C5   120.92  3.000
 X6P  O1   C7   C6   116.55  3.000
 X6P  O1   C7   O    126.85  3.000
 X6P  C6   C7   O    116.61  3.000
 X6P  H6   C8   C6   118.29  3.000
 X6P  H6   C8   C2   119.99  3.000
 X6P  C6   C8   C2   121.69  3.000
 X6P  H7   C9   C10  127.17  3.000
 X6P  H7   C9   C1   125.13  3.000
 X6P  C10  C9   C1   107.68  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
 X6P  CONST_03  C10  C9   C1   N      0.00   0.0  0
 X6P  CONST_04  C9   C10  C11  N      0.00   0.0  0
 X6P  CONST_05  C4   C3   C2   C1   180.00   0.0  0
 X6P  CONST_06  C6   C8   C2   C1   180.00   0.0  0
 X6P  CONST_07  C10  C11  N    C1     0.00   0.0  0
 X6P  CONST_08  C11  C10  C9   C1     0.00   0.0  0
 X6P  CONST_09  C2   C1   C9   C10  180.00   0.0  0
 X6P  CONST_10  C2   C1   N    C11  180.00   0.0  0
 X6P  CONST_11  C9   C1   N    C11    0.00   0.0  0
 X6P  CONST_12  C5   C4   C3   C2     0.00   0.0  0
 X6P  CONST_13  C5   C6   C8   C2     0.00   0.0  0
 X6P  CONST_14  C6   C5   C4   C3     0.00   0.0  0
 X6P  CONST_15  C6   C8   C2   C3     0.00   0.0  0
 X6P  CONST_17  C8   C6   C5   C4     0.00   0.0  0
 X6P  CONST_18  C8   C2   C3   C4     0.00   0.0  0
 X6P  CONST_20  C2   C1   N    C      0.00   0.0  0
 X6P  CONST_21  C9   C1   N    C    180.00   0.0  0
 X6P  CONST_22  C10  C11  N    C    180.00   0.0  0
 X6P  CONST_23  C7   C6   C8   C2   180.00   0.0  0
 X6P  CONST_24  C7   C6   C5   C4   180.00   0.0  0
 X6P  CONST_25  H7   C9   C1   N    180.00   0.0  0
 X6P  CONST_26  H8   C10  C11  N    180.00   0.0  0
 X6P  CONST_27  H3   C3   C2   C1     0.00   0.0  0
 X6P  CONST_28  H6   C8   C2   C1     0.00   0.0  0
 X6P  CONST_29  H9   C11  N    C1   180.00   0.0  0
 X6P  CONST_30  H4   C4   C3   C2   180.00   0.0  0
 X6P  CONST_31  H5   C5   C4   C3   180.00   0.0  0
 X6P  Var_01    C5   C6   C7   O    179.46  30.0  2
 X6P  Var_02    H    C    N    C1    85.31  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
 X6P  plan-1  N    0.020
 X6P  plan-1  C    0.020
 X6P  plan-1  C1   0.020
 X6P  plan-1  C10  0.020
 X6P  plan-1  C11  0.020
 X6P  plan-1  C2   0.020
 X6P  plan-1  C9   0.020
 X6P  plan-1  H8   0.020
 X6P  plan-1  H9   0.020
 X6P  plan-1  H7   0.020
 X6P  plan-2  C1   0.020
 X6P  plan-2  C2   0.020
 X6P  plan-2  C3   0.020
 X6P  plan-2  C4   0.020
 X6P  plan-2  C5   0.020
 X6P  plan-2  C6   0.020
 X6P  plan-2  C7   0.020
 X6P  plan-2  C8   0.020
 X6P  plan-2  H3   0.020
 X6P  plan-2  H4   0.020
 X6P  plan-2  H5   0.020
 X6P  plan-2  H6   0.020
 X6P  plan-3  O    0.020
 X6P  plan-3  C6   0.020
 X6P  plan-3  C7   0.020
 X6P  plan-3  O1   0.020

