# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 07:06:57 2020
#   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  33  20  .  2021-08-25  2022-09-16
;
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  -0.120  -5.9684   0.6949  -1.0712
 ZOM  N1    N   NR5    0  -0.501   1.9231  -0.5408   0.4709
 ZOM  C2    C   CR5    0   0.417   2.8204  -0.3492  -0.5173
 ZOM  C3    C   CR15   0  -0.436   2.2126   0.4076  -1.5055
 ZOM  C4    C   CR5    0   0.017   0.8933   0.6697  -1.1179
 ZOM  C5    C   CR5    0   0.186   0.7222   0.0630   0.1300
 ZOM  O6    O   O      0  -0.426  -0.2691   0.0879   2.2643
 ZOM  C8    C   C      0   0.437   5.1555  -0.2261   0.5303
 ZOM  OH    O   O      0  -0.591   4.7006   0.7059   1.2150
 ZOM  C10   C   CH3    0  -0.752  -0.0578   1.5153  -1.9045
 ZOM  C1B   C   CR6    0  -0.030  -1.7568   0.3224   0.4708
 ZOM  C2B   C   CR16   0  -0.279  -2.6660   1.1688   1.1011
 ZOM  C3B   C   CR16   0  -0.206  -3.9585   1.3013   0.6224
 ZOM  C4B   C   CR6    0  -0.041  -4.3497   0.5481  -0.4756
 ZOM  C5B   C   CR16   0  -0.200  -3.4720  -0.3231  -1.1014
 ZOM  C6B   C   CR16   0  -0.271  -2.1738  -0.4244  -0.6267
 ZOM  OXT   O   OC    -1  -0.615   6.3064  -0.6997   0.5641
 ZOM  H3    H   HCR5   0   0.245   2.6880   0.7434  -2.4150
 ZOM  H7    H   HCH2   0   0.255   4.2038  -1.9691  -0.3380
 ZOM  H7A   H   HCH2   0   0.269   4.6270  -0.7484  -1.4985
 ZOM  H9    H   HCH3   0   0.248   2.3564  -0.6663   2.5268
 ZOM  H9A   H   HCH3   0   0.249   1.3381  -1.9659   1.8887
 ZOM  H9B   H   HCH3   0   0.252   3.0527  -1.9345   1.5181
 ZOM  H10   H   HCH3   0   0.245  -0.7232   0.9167  -2.5279
 ZOM  H10A  H   HCH3   0   0.244  -0.6868   2.1399  -1.2730
 ZOM  H10B  H   HCH3   0   0.251   0.4999   2.1740  -2.5704
 ZOM  H2B   H   HCR6   0   0.271  -2.3618   1.7459   1.9646
 ZOM  H3B   H   HCR6   0   0.283  -4.6528   1.9776   1.1016
 ZOM  H5B   H   HCR6   0   0.284  -3.7920  -0.9145  -1.9481
 ZOM  H6B   H   HCR6   0   0.279  -1.4872  -1.1058  -1.1126
 ZOM  C7    C   CH2    0  -0.738   4.2022  -0.8864  -0.5012
 ZOM  C6    C   C      0   0.286  -0.3918   0.1522   1.0472
 ZOM  C9    C   CH3    0  -0.516   2.1771  -1.3109   1.6703

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    1.731  0.020  1.731
 ZOM  C2   N1    aromatic  1.349  0.020  1.349
 ZOM  C5   N1    aromatic  1.387  0.020  1.387
 ZOM  N1   C9    single    1.448  0.020  1.448
 ZOM  C3   C2    aromatic  1.385  0.020  1.385
 ZOM  C7   C2    single    1.483  0.020  1.483
 ZOM  C3   C4    aromatic  1.400  0.020  1.400
 ZOM  C3   H3    single    0.930  0.020  1.080
 ZOM  C10  C4    single    1.496  0.020  1.496
 ZOM  C4   C5    aromatic  1.398  0.020  1.398
 ZOM  C5   C6    single    1.446  0.020  1.446
 ZOM  C1B  C6    single    1.491  0.020  1.491
 ZOM  C6   O6    double    1.225  0.020  1.225
 ZOM  C8   C7    single    1.552  0.020  1.552
 ZOM  C7   H7    single    0.970  0.020  1.090
 ZOM  C7   H7A   single    0.970  0.020  1.090
 ZOM  OH   C8    deloc     1.243  0.020  1.243
 ZOM  C8   OXT   deloc     1.245  0.020  1.245
 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  1.391  0.020  1.391
 ZOM  C1B  C2B   aromatic  1.393  0.020  1.393
 ZOM  C3B  C2B   aromatic  1.385  0.020  1.385
 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

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    125.96  3.000
 ZOM  C9    N1   C2    124.47  3.000
 ZOM  C5    N1   C2    109.53  3.000
 ZOM  C7    C2   C3    127.93  3.000
 ZOM  C7    C2   N1    124.10  3.000
 ZOM  C3    C2   N1    107.96  3.000
 ZOM  H3    C3   C4    126.15  3.000
 ZOM  H3    C3   C2    125.28  3.000
 ZOM  C4    C3   C2    108.56  3.000
 ZOM  C10   C4   C5    129.55  3.000
 ZOM  C5    C4   C3    106.33  3.000
 ZOM  C10   C4   C3    124.02  3.000
 ZOM  C6    C5   C4    129.33  3.000
 ZOM  C6    C5   N1    122.56  3.000
 ZOM  C4    C5   N1    107.60  3.000
 ZOM  OXT   C8   OH    127.49  3.000
 ZOM  OXT   C8   C7    115.09  3.000
 ZOM  OH    C8   C7    117.42  3.000
 ZOM  H10B  C10  H10A  107.66  3.000
 ZOM  H10B  C10  H10   107.13  3.000
 ZOM  H10A  C10  H10   107.10  3.000
 ZOM  H10B  C10  C4    109.72  3.000
 ZOM  H10A  C10  C4    112.75  3.000
 ZOM  H10   C10  C4    112.21  3.000
 ZOM  C6B   C1B  C2B   119.17  3.000
 ZOM  C2B   C1B  C6    119.46  3.000
 ZOM  C6B   C1B  C6    121.19  3.000
 ZOM  H2B   C2B  C3B   119.16  3.000
 ZOM  H2B   C2B  C1B   120.10  3.000
 ZOM  C3B   C2B  C1B   120.73  3.000
 ZOM  H3B   C3B  C4B   120.61  3.000
 ZOM  H3B   C3B  C2B   120.40  3.000
 ZOM  C4B   C3B  C2B   119.00  3.000
 ZOM  C5B   C4B  C3B   121.32  3.000
 ZOM  C5B   C4B  CL    119.35  3.000
 ZOM  C3B   C4B  CL    119.33  3.000
 ZOM  H5B   C5B  C6B   120.36  3.000
 ZOM  H5B   C5B  C4B   120.66  3.000
 ZOM  C6B   C5B  C4B   118.98  3.000
 ZOM  H6B   C6B  C5B   119.10  3.000
 ZOM  H6B   C6B  C1B   120.12  3.000
 ZOM  C5B   C6B  C1B   120.77  3.000
 ZOM  H7A   C7   H7    105.09  3.000
 ZOM  H7A   C7   C8    108.30  3.000
 ZOM  H7    C7   C8    108.71  3.000
 ZOM  H7A   C7   C2    107.85  3.000
 ZOM  H7    C7   C2    111.18  3.000
 ZOM  C8    C7   C2    115.19  3.000
 ZOM  C1B   C6   O6    118.79  3.000
 ZOM  O6    C6   C5    123.36  3.000
 ZOM  C1B   C6   C5    117.84  3.000
 ZOM  H9B   C9   H9A   107.74  3.000
 ZOM  H9B   C9   H9    108.55  3.000
 ZOM  H9A   C9   H9    109.06  3.000
 ZOM  H9B   C9   N1    109.32  3.000
 ZOM  H9A   C9   N1    110.59  3.000
 ZOM  H9    C9   N1    111.49  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  Var_01    C1B  C6   C5   N1   -156.98  30.0  2
 ZOM  Var_02    C6B  C1B  C6   C5     43.96  30.0  2
 ZOM  Var_03    C8   C7   C2   N1    -69.99  30.0  2
 ZOM  Var_04    H9   C9   N1   C2    103.27  30.0  2
 ZOM  Var_05    H10  C10  C4   C3     97.67  30.0  2
 ZOM  Var_06    OH   C8   C7   C2     -2.04  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  C10  0.020
 ZOM  plan-1  H3   0.020
 ZOM  plan-1  C7   0.020
 ZOM  plan-1  C6   0.020
 ZOM  plan-1  C9   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  C7   0.020

