# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 16:37:12 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2
#
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
 ZOM  ZOM  '[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid'  ligand  34  20  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZOM
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
 ZOM  CL    CL  CL    0  -0.117  31.7293  19.7425  15.0508
 ZOM  N1    N   NR5   0  -0.507  31.0258  27.7813  14.1678
 ZOM  C2    C   CR5   0   0.393  30.8727  28.2858  12.9245
 ZOM  C3    C   CR15  0  -0.411  31.2931  27.3379  12.0131
 ZOM  C4    C   CR5   0   0.014  31.6935  26.1963  12.7214
 ZOM  C5    C   CR5   0   0.199  31.5140  26.4910  14.0737
 ZOM  O6    O   O     0  -0.414  32.2511  26.2415  16.2931
 ZOM  C8    C   C     0   0.566  28.8184  29.7803  12.7252
 ZOM  C9    C   CH3   0  -0.527  30.6549  28.4650  15.3917
 ZOM  OH    O   O     0  -0.446  28.2528  30.8389  12.6213
 ZOM  C10   C   CH3   0  -0.750  32.2756  24.9742  12.0856
 ZOM  C1B   C   CR6   0  -0.031  31.8802  24.2374  15.1356
 ZOM  C2B   C   CR16  0  -0.277  32.8805  23.4877  15.7505
 ZOM  C3B   C   CR16  0  -0.205  32.8484  22.1042  15.7151
 ZOM  C4B   C   CR6   0  -0.040  31.7836  21.4715  15.0886
 ZOM  C5B   C   CR16  0  -0.200  30.7620  22.1963  14.4951
 ZOM  C6B   C   CR16  0  -0.270  30.8225  23.5806  14.5143
 ZOM  OXT   O   OH1   0  -0.579  28.1962  28.6272  12.9096
 ZOM  H3    H   HCR5  0   0.255  31.3133  27.4676  10.9415
 ZOM  H7    H   HCH2  0   0.312  30.7669  30.4116  13.2650
 ZOM  H7A   H   HCH2  0   0.328  30.5974  29.9067  11.6127
 ZOM  H9    H   HCH3  0   0.261  30.0689  27.8124  16.0329
 ZOM  H9A   H   HCH3  0   0.261  31.5317  28.8045  15.9374
 ZOM  H9B   H   HCH3  0   0.257  30.0437  29.3299  15.1543
 ZOM  H10   H   HCH3  0   0.246  33.0845  24.5429  12.6726
 ZOM  H10A  H   HCH3  0   0.247  31.5293  24.1916  11.9397
 ZOM  H10B  H   HCH3  0   0.253  32.6754  25.2254  11.1036
 ZOM  H2B   H   HCR6  0   0.273  33.7057  23.9845  16.2438
 ZOM  H3B   H   HCR6  0   0.285  33.6397  21.5267  16.1729
 ZOM  H5B   H   HCR6  0   0.286  29.9301  21.6927  14.0227
 ZOM  H6B   H   HCR6  0   0.281  30.0256  24.1486  14.0514
 ZOM  HOXT  H   HOH1  0   0.484  27.2377  28.7694  12.9446
 ZOM  C6    C   C     0   0.294  31.9082  25.7229  15.2406
 ZOM  C7    C   CH2   0  -0.720  30.3226  29.6367  12.6358

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
 ZOM  CL   C4B   single    1.730  0.020  1.730
 ZOM  C2   N1    aromatic  1.350  0.020  1.350
 ZOM  C5   N1    aromatic  1.383  0.020  1.383
 ZOM  N1   C9    single    1.450  0.020  1.450
 ZOM  C3   C2    aromatic  1.381  0.020  1.381
 ZOM  C7   C2    single    1.487  0.020  1.487
 ZOM  C3   C4    aromatic  1.402  0.020  1.402
 ZOM  C3   H3    single    0.930  0.020  1.080
 ZOM  C10  C4    single    1.496  0.020  1.496
 ZOM  C4   C5    aromatic  1.396  0.020  1.396
 ZOM  C5   C6    single    1.452  0.020  1.452
 ZOM  C1B  C6    single    1.489  0.020  1.489
 ZOM  C6   O6    double    1.222  0.020  1.222
 ZOM  C8   C7    single    1.514  0.020  1.514
 ZOM  C7   H7    single    0.970  0.020  1.090
 ZOM  C7   H7A   single    0.970  0.020  1.090
 ZOM  OH   C8    double    1.205  0.020  1.205
 ZOM  C8   OXT   single    1.323  0.020  1.323
 ZOM  C9   H9    single    0.970  0.020  1.090
 ZOM  C9   H9A   single    0.970  0.020  1.090
 ZOM  C9   H9B   single    0.970  0.020  1.090
 ZOM  C10  H10   single    0.970  0.020  1.090
 ZOM  C10  H10A  single    0.970  0.020  1.090
 ZOM  C10  H10B  single    0.970  0.020  1.090
 ZOM  C6B  C1B   aromatic  1.392  0.020  1.392
 ZOM  C1B  C2B   aromatic  1.393  0.020  1.393
 ZOM  C3B  C2B   aromatic  1.384  0.020  1.384
 ZOM  C2B  H2B   single    0.930  0.020  1.080
 ZOM  C4B  C3B   aromatic  1.388  0.020  1.388
 ZOM  C3B  H3B   single    0.930  0.020  1.080
 ZOM  C5B  C4B   aromatic  1.386  0.020  1.386
 ZOM  C5B  C6B   aromatic  1.386  0.020  1.386
 ZOM  C5B  H5B   single    0.930  0.020  1.080
 ZOM  C6B  H6B   single    0.930  0.020  1.080
 ZOM  OXT  HOXT  single    0.850  0.020  0.980

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
 ZOM  C9    N1   C5    125.99  3.000
 ZOM  C9    N1   C2    124.89  3.000
 ZOM  C5    N1   C2    109.02  3.000
 ZOM  C7    C2   C3    127.47  3.000
 ZOM  C7    C2   N1    124.06  3.000
 ZOM  C3    C2   N1    108.47  3.000
 ZOM  H3    C3   C4    126.44  3.000
 ZOM  H3    C3   C2    125.34  3.000
 ZOM  C4    C3   C2    108.21  3.000
 ZOM  C10   C4   C5    129.38  3.000
 ZOM  C5    C4   C3    106.32  3.000
 ZOM  C10   C4   C3    124.18  3.000
 ZOM  C6    C5   C4    129.22  3.000
 ZOM  C6    C5   N1    122.34  3.000
 ZOM  C4    C5   N1    107.96  3.000
 ZOM  OXT   C8   OH    123.85  3.000
 ZOM  OXT   C8   C7    113.13  3.000
 ZOM  OH    C8   C7    123.01  3.000
 ZOM  H9B   C9   H9A   108.37  3.000
 ZOM  H9B   C9   H9    107.69  3.000
 ZOM  H9A   C9   H9    109.04  3.000
 ZOM  H9B   C9   N1    109.58  3.000
 ZOM  H9A   C9   N1    111.39  3.000
 ZOM  H9    C9   N1    110.66  3.000
 ZOM  H10B  C10  H10A  107.21  3.000
 ZOM  H10B  C10  H10   107.74  3.000
 ZOM  H10A  C10  H10   107.23  3.000
 ZOM  H10B  C10  C4    109.73  3.000
 ZOM  H10A  C10  C4    112.13  3.000
 ZOM  H10   C10  C4    112.56  3.000
 ZOM  C6B   C1B  C2B   119.27  3.000
 ZOM  C2B   C1B  C6    119.48  3.000
 ZOM  C6B   C1B  C6    121.10  3.000
 ZOM  H2B   C2B  C3B   119.22  3.000
 ZOM  H2B   C2B  C1B   120.11  3.000
 ZOM  C3B   C2B  C1B   120.66  3.000
 ZOM  H3B   C3B  C4B   120.60  3.000
 ZOM  H3B   C3B  C2B   120.39  3.000
 ZOM  C4B   C3B  C2B   119.01  3.000
 ZOM  C5B   C4B  C3B   121.35  3.000
 ZOM  C5B   C4B  CL    119.35  3.000
 ZOM  C3B   C4B  CL    119.31  3.000
 ZOM  H5B   C5B  C6B   120.33  3.000
 ZOM  H5B   C5B  C4B   120.70  3.000
 ZOM  C6B   C5B  C4B   118.97  3.000
 ZOM  H6B   C6B  C5B   119.08  3.000
 ZOM  H6B   C6B  C1B   120.19  3.000
 ZOM  C5B   C6B  C1B   120.72  3.000
 ZOM  HOXT  OXT  C8    110.00  3.000
 ZOM  C1B   C6   O6    119.28  3.000
 ZOM  O6    C6   C5    122.95  3.000
 ZOM  C1B   C6   C5    117.77  3.000
 ZOM  H7A   C7   H7    105.16  3.000
 ZOM  H7A   C7   C8    106.36  3.000
 ZOM  H7    C7   C8    107.62  3.000
 ZOM  H7A   C7   C2    108.25  3.000
 ZOM  H7    C7   C2    112.46  3.000
 ZOM  C8    C7   C2    116.26  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
 ZOM  CONST_01  C4    C3   C2   N1     0.00   0.0  0
 ZOM  CONST_02  C3    C4   C5   N1     0.00   0.0  0
 ZOM  CONST_03  C4    C5   N1   C2     0.00   0.0  0
 ZOM  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 ZOM  CONST_05  C5    N1   C2   C3     0.00   0.0  0
 ZOM  CONST_06  C4B   C5B  C6B  C1B    0.00   0.0  0
 ZOM  CONST_07  C4B   C3B  C2B  C1B    0.00   0.0  0
 ZOM  CONST_08  C5B   C6B  C1B  C2B    0.00   0.0  0
 ZOM  CONST_09  C5B   C4B  C3B  C2B    0.00   0.0  0
 ZOM  CONST_10  C6B   C1B  C2B  C3B    0.00   0.0  0
 ZOM  CONST_11  C6B   C5B  C4B  C3B    0.00   0.0  0
 ZOM  CONST_12  C2B   C3B  C4B  CL   180.00   0.0  0
 ZOM  CONST_13  C6B   C5B  C4B  CL   180.00   0.0  0
 ZOM  CONST_14  C10   C4   C5   N1   180.00   0.0  0
 ZOM  CONST_15  C6    C5   N1   C2   180.00   0.0  0
 ZOM  CONST_16  C10   C4   C3   C2   180.00   0.0  0
 ZOM  CONST_17  C9    N1   C2   C3   180.00   0.0  0
 ZOM  CONST_18  C6    C5   C4   C3   180.00   0.0  0
 ZOM  CONST_19  C7    C2   C3   C4   180.00   0.0  0
 ZOM  CONST_20  C9    N1   C5   C4   180.00   0.0  0
 ZOM  CONST_21  C7    C2   N1   C5   180.00   0.0  0
 ZOM  CONST_22  C5B   C6B  C1B  C6   180.00   0.0  0
 ZOM  CONST_23  C3B   C2B  C1B  C6   180.00   0.0  0
 ZOM  CONST_24  H3    C3   C2   N1   180.00   0.0  0
 ZOM  CONST_25  H5B   C5B  C6B  C1B  180.00   0.0  0
 ZOM  CONST_26  H3B   C3B  C2B  C1B  180.00   0.0  0
 ZOM  CONST_27  H6B   C6B  C1B  C2B  180.00   0.0  0
 ZOM  CONST_28  H2B   C2B  C3B  C4B  180.00   0.0  0
 ZOM  CONST_29  HOXT  OXT  C8   C7   180.00   0.0  0
 ZOM  Var_01    C1B   C6   C5   N1   155.37  30.0  2
 ZOM  Var_02    C6B   C1B  C6   C5   -42.75  30.0  2
 ZOM  Var_03    C8    C7   C2   N1   -78.03  30.0  3
 ZOM  Var_04    H9    C9   N1   C2   131.12  30.0  2
 ZOM  Var_05    H10   C10  C4   C3   140.77  30.0  2
 ZOM  Var_06    OH    C8   C7   C2   173.89  30.0  3

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
 ZOM  plan-1  N1    0.020
 ZOM  plan-1  C2    0.020
 ZOM  plan-1  C3    0.020
 ZOM  plan-1  C4    0.020
 ZOM  plan-1  C5    0.020
 ZOM  plan-1  C9    0.020
 ZOM  plan-1  C10   0.020
 ZOM  plan-1  H3    0.020
 ZOM  plan-1  C6    0.020
 ZOM  plan-1  C7    0.020
 ZOM  plan-2  CL    0.020
 ZOM  plan-2  C1B   0.020
 ZOM  plan-2  C2B   0.020
 ZOM  plan-2  C3B   0.020
 ZOM  plan-2  C4B   0.020
 ZOM  plan-2  C5B   0.020
 ZOM  plan-2  C6B   0.020
 ZOM  plan-2  H2B   0.020
 ZOM  plan-2  H3B   0.020
 ZOM  plan-2  H5B   0.020
 ZOM  plan-2  H6B   0.020
 ZOM  plan-2  C6    0.020
 ZOM  plan-3  C5    0.020
 ZOM  plan-3  O6    0.020
 ZOM  plan-3  C1B   0.020
 ZOM  plan-3  C6    0.020
 ZOM  plan-4  C8    0.020
 ZOM  plan-4  OH    0.020
 ZOM  plan-4  OXT   0.020
 ZOM  plan-4  HOXT  0.020
 ZOM  plan-4  C7    0.020

