# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:37:53 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2
#
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
 9GW  9GW  '3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid'  ligand  34  20  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9GW
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
 9GW  C10  C  CH3   0  -0.673   6.2030   1.9104  -0.1645
 9GW  C17  C  CR15  0  -0.360  -0.4548   3.9160   0.7614
 9GW  C01  C  CR16  0  -0.424   1.9953  -1.1938  -0.0237
 9GW  N01  N  NR5   0  -0.486  -0.0158   1.8807   0.0162
 9GW  O01  O  OH1   0  -0.610  -1.3514  -2.7011  -0.0409
 9GW  C02  C  CR6   0   0.405   1.6677   0.1486  -0.0164
 9GW  O02  O  O2    0  -0.452   2.5465   1.1590  -0.0216
 9GW  C03  C  CR6   0   0.263   0.3107   0.5133  -0.0051
 9GW  O03  O  O     0  -0.478   0.5048  -4.4911  -0.0587
 9GW  C04  C  CR6   0  -0.383  -0.6783  -0.4547  -0.0116
 9GW  O04  O  OH1   0  -0.577   2.6357  -3.8521  -0.0467
 9GW  C05  C  CR6   0   0.415  -0.3593  -1.8180  -0.0306
 9GW  C06  C  CR6   0  -0.208   0.9978  -2.1739  -0.0333
 9GW  C07  C  C     0   0.610   1.3444  -3.6060  -0.0476
 9GW  C08  C  CH2   0  -0.176   3.9345   0.8563  -0.0481
 9GW  C09  C  CH2   0  -0.455   4.7007   2.1571  -0.1556
 9GW  C16  C  CR15  0  -0.055  -0.1393   2.6410   1.1459
 9GW  C18  C  CR15  0  -0.360  -0.5182   3.9261  -0.6577
 9GW  C19  C  CR15  0  -0.054  -0.2396   2.6568  -1.0871
 9GW  I01  I  I     0   0.120  -2.6928   0.1003   0.0155
 9GW  H1   H  HCH3  0   0.225   6.5344   1.4351   0.7598
 9GW  H2   H  HCH3  0   0.224   6.4985   1.2658  -0.9939
 9GW  H3   H  HCH3  0   0.239   6.7485   2.8480  -0.2666
 9GW  H5   H  HCR6  0   0.307   3.0304  -1.5034  -0.0246
 9GW  H6   H  HOH1  0   0.485  -0.9570  -3.6007  -0.0496
 9GW  H7   H  HOH1  0   0.498   2.7980  -4.8082  -0.0546
 9GW  H8   H  HCH2  0   0.225   4.2194   0.3155   0.8623
 9GW  H9   H  HCH2  0   0.224   4.1660   0.2118  -0.9044
 9GW  H10  H  HCH2  0   0.233   4.4372   2.8078   0.6817
 9GW  H11  H  HCH2  0   0.233   4.4024   2.6752  -1.0699
 9GW  H12  H  HCR5  0   0.279   0.0033   2.2094   2.1232
 9GW  H13  H  HCR5  0   0.244  -0.7444   4.7698  -1.2907
 9GW  H14  H  HCR5  0   0.279  -0.1843   2.2392  -2.0794
 9GW  H4   H  HCR5  0   0.244  -0.6230   4.7497   1.4248

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
 9GW  C10  C09  single    1.522  0.020  1.522
 9GW  C09  C08  single    1.513  0.020  1.513
 9GW  C08  O02  single    1.421  0.020  1.421
 9GW  O03  C07  double    1.220  0.020  1.220
 9GW  O02  C02  single    1.339  0.020  1.339
 9GW  C01  C02  aromatic  1.382  0.020  1.382
 9GW  C01  C06  aromatic  1.398  0.020  1.398
 9GW  C07  C06  single    1.474  0.020  1.474
 9GW  C07  O04  single    1.315  0.020  1.315
 9GW  C02  C03  aromatic  1.405  0.020  1.405
 9GW  C06  C05  aromatic  1.403  0.020  1.403
 9GW  C03  N01  single    1.406  0.020  1.406
 9GW  C03  C04  aromatic  1.384  0.020  1.384
 9GW  C05  C04  aromatic  1.400  0.020  1.400
 9GW  C05  O01  single    1.328  0.020  1.328
 9GW  N01  C19  aromatic  1.367  0.020  1.367
 9GW  N01  C16  aromatic  1.367  0.020  1.367
 9GW  C04  I01  single    2.090  0.020  2.090
 9GW  C19  C18  aromatic  1.369  0.020  1.369
 9GW  C16  C17  aromatic  1.369  0.020  1.369
 9GW  C18  C17  aromatic  1.421  0.020  1.421
 9GW  C10  H1   single    0.970  0.020  1.090
 9GW  C10  H2   single    0.970  0.020  1.090
 9GW  C10  H3   single    0.970  0.020  1.090
 9GW  C17  H4   single    0.930  0.020  1.080
 9GW  C01  H5   single    0.930  0.020  1.080
 9GW  O01  H6   single    0.850  0.020  0.980
 9GW  O04  H7   single    0.850  0.020  0.980
 9GW  C08  H8   single    0.970  0.020  1.090
 9GW  C08  H9   single    0.970  0.020  1.090
 9GW  C09  H10  single    0.970  0.020  1.090
 9GW  C09  H11  single    0.970  0.020  1.090
 9GW  C16  H12  single    0.930  0.020  1.080
 9GW  C18  H13  single    0.930  0.020  1.080
 9GW  C19  H14  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
 9GW  H3   C10  H2   107.55  3.000
 9GW  H3   C10  H1   107.59  3.000
 9GW  H2   C10  H1   107.72  3.000
 9GW  H3   C10  C09  110.80  3.000
 9GW  H2   C10  C09  111.55  3.000
 9GW  H1   C10  C09  111.43  3.000
 9GW  H4   C17  C18  127.01  3.000
 9GW  H4   C17  C16  125.68  3.000
 9GW  C18  C17  C16  107.31  3.000
 9GW  H5   C01  C06  118.85  3.000
 9GW  H5   C01  C02  120.37  3.000
 9GW  C06  C01  C02  120.78  3.000
 9GW  C19  N01  C16  109.64  3.000
 9GW  C16  N01  C03  125.05  3.000
 9GW  C19  N01  C03  125.30  3.000
 9GW  H6   O01  C05  108.00  3.000
 9GW  C03  C02  O02  115.97  3.000
 9GW  C03  C02  C01  118.76  3.000
 9GW  O02  C02  C01  125.27  3.000
 9GW  C08  O02  C02  118.71  3.000
 9GW  C04  C03  C02  120.57  3.000
 9GW  C04  C03  N01  120.95  3.000
 9GW  C02  C03  N01  118.48  3.000
 9GW  I01  C04  C05  118.58  3.000
 9GW  I01  C04  C03  120.21  3.000
 9GW  C05  C04  C03  121.21  3.000
 9GW  H7   O04  C07  110.42  3.000
 9GW  C06  C05  C04  117.87  3.000
 9GW  C04  C05  O01  118.50  3.000
 9GW  C06  C05  O01  123.63  3.000
 9GW  C07  C06  C05  118.30  3.000
 9GW  C05  C06  C01  120.81  3.000
 9GW  C07  C06  C01  120.90  3.000
 9GW  C06  C07  O04  114.39  3.000
 9GW  O04  C07  O03  122.70  3.000
 9GW  C06  C07  O03  122.91  3.000
 9GW  H9   C08  H8   107.67  3.000
 9GW  H9   C08  C09  110.05  3.000
 9GW  H8   C08  C09  110.57  3.000
 9GW  H9   C08  O02  110.24  3.000
 9GW  H8   C08  O02  110.08  3.000
 9GW  C09  C08  O02  108.23  3.000
 9GW  H11  C09  H10  107.04  3.000
 9GW  H11  C09  C08  109.20  3.000
 9GW  H10  C09  C08  109.59  3.000
 9GW  H11  C09  C10  109.96  3.000
 9GW  H10  C09  C10  109.81  3.000
 9GW  C08  C09  C10  111.14  3.000
 9GW  H12  C16  N01  120.96  3.000
 9GW  H12  C16  C17  131.17  3.000
 9GW  N01  C16  C17  107.86  3.000
 9GW  H13  C18  C19  125.73  3.000
 9GW  H13  C18  C17  126.95  3.000
 9GW  C19  C18  C17  107.32  3.000
 9GW  H14  C19  C18  131.19  3.000
 9GW  H14  C19  N01  120.95  3.000
 9GW  C18  C19  N01  107.85  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
 9GW  CONST_01  C03  N01  C16  C17   180.00   0.0  0
 9GW  CONST_02  C19  N01  C16  C17     0.00   0.0  0
 9GW  CONST_03  N01  C19  C18  C17     0.00   0.0  0
 9GW  CONST_04  N01  C03  C02  C01   180.00   0.0  0
 9GW  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 9GW  CONST_06  C04  C05  C06  C01     0.00   0.0  0
 9GW  CONST_07  C05  C04  C03  N01   180.00   0.0  0
 9GW  CONST_08  C18  C17  C16  N01     0.00   0.0  0
 9GW  CONST_09  C05  C06  C01  C02     0.00   0.0  0
 9GW  CONST_12  C05  C04  C03  C02     0.00   0.0  0
 9GW  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 9GW  CONST_14  C18  C19  N01  C03   180.00   0.0  0
 9GW  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 9GW  CONST_18  C18  C19  N01  C16     0.00   0.0  0
 9GW  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 9GW  CONST_20  O01  C05  C06  C01   180.00   0.0  0
 9GW  CONST_21  O02  C02  C03  N01     0.00   0.0  0
 9GW  CONST_22  I01  C04  C03  N01     0.00   0.0  0
 9GW  CONST_23  C03  C04  C05  O01   180.00   0.0  0
 9GW  CONST_24  C07  C06  C01  C02   180.00   0.0  0
 9GW  CONST_25  I01  C04  C03  C02   180.00   0.0  0
 9GW  CONST_26  C06  C01  C02  O02   180.00   0.0  0
 9GW  CONST_27  C04  C03  C02  O02   180.00   0.0  0
 9GW  CONST_28  C07  C06  C05  C04   180.00   0.0  0
 9GW  CONST_29  I01  C04  C05  C06   180.00   0.0  0
 9GW  CONST_30  H14  C19  C18  C17   180.00   0.0  0
 9GW  CONST_31  H13  C18  C19  N01   180.00   0.0  0
 9GW  CONST_32  H4   C17  C16  N01   180.00   0.0  0
 9GW  CONST_33  H5   C01  C02  C03   180.00   0.0  0
 9GW  CONST_34  H12  C16  N01  C03     0.00   0.0  0
 9GW  CONST_35  H7   O04  C07  C06   180.00   0.0  0
 9GW  Var_01    O03  C07  C06  C01  -179.87  30.0  2
 9GW  Var_02    C09  C08  O02  C02   175.73  30.0  1
 9GW  Var_03    O02  C08  C09  C10   179.00  30.0  3
 9GW  Var_04    H1   C10  C09  C08   -61.62  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
 9GW  plan-1  C17  0.020
 9GW  plan-1  N01  0.020
 9GW  plan-1  C03  0.020
 9GW  plan-1  C16  0.020
 9GW  plan-1  C18  0.020
 9GW  plan-1  C19  0.020
 9GW  plan-1  H12  0.020
 9GW  plan-1  H13  0.020
 9GW  plan-1  H14  0.020
 9GW  plan-1  H4   0.020
 9GW  plan-2  C01  0.020
 9GW  plan-2  N01  0.020
 9GW  plan-2  O01  0.020
 9GW  plan-2  C02  0.020
 9GW  plan-2  O02  0.020
 9GW  plan-2  C03  0.020
 9GW  plan-2  C04  0.020
 9GW  plan-2  C05  0.020
 9GW  plan-2  C06  0.020
 9GW  plan-2  C07  0.020
 9GW  plan-2  I01  0.020
 9GW  plan-2  H5   0.020
 9GW  plan-3  O03  0.020
 9GW  plan-3  O04  0.020
 9GW  plan-3  C06  0.020
 9GW  plan-3  C07  0.020
 9GW  plan-3  H7   0.020

