# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:29:14 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3ccccc3
#
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
 KJG  KJG  2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione  ligand  34  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KJG
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
 KJG  O1   O  O     0  -0.381   1.2554  -2.3201   0.0446
 KJG  O2   O  O     0  -0.377  -1.2506   2.3120   0.0084
 KJG  C    C  CR6   0   0.315   0.7750   1.1749   0.0105
 KJG  O    O  OH1   0  -0.556   1.3547   2.3529   0.0089
 KJG  C1   C  CR6   0  -0.288   1.4797   0.0236   0.0163
 KJG  C10  C  CR16  0  -0.232  -5.0402   0.5623   1.0677
 KJG  C11  C  CR16  0  -0.271  -3.6543   0.5357   1.0796
 KJG  C12  C  CR6   0   0.155   2.9553  -0.0126   0.0025
 KJG  C13  C  CR16  0  -0.258   3.6590  -0.5510   1.0780
 KJG  C14  C  CR16  0  -0.214   5.0460  -0.5852   1.0635
 KJG  C15  C  CR16  0  -0.232   5.7452  -0.0852  -0.0275
 KJG  C16  C  CR16  0  -0.212   5.0501   0.4502  -1.1036
 KJG  C17  C  CR16  0  -0.259   3.6628   0.4861  -1.0889
 KJG  C2   C  CR6   0   0.329   0.7383  -1.2187   0.0324
 KJG  C3   C  CR6   0   0.300  -0.7697  -1.1828   0.0304
 KJG  C4   C  CR6   0  -0.297  -1.4741  -0.0317   0.0160
 KJG  C5   C  CR6   0   0.331  -0.7332   1.2109   0.0116
 KJG  C6   C  CR6   0   0.162  -2.9498   0.0029   0.0020
 KJG  C7   C  CR16  0  -0.252  -3.6557  -0.4961  -1.0899
 KJG  C8   C  CR16  0  -0.212  -5.0433  -0.4697  -1.1012
 KJG  C9   C  CR16  0  -0.233  -5.7390   0.0594  -0.0225
 KJG  O3   O  OH1   0  -0.553  -1.3501  -2.3604   0.0487
 KJG  H1   H  HOH1  0   0.471   0.6670   3.0425   0.0079
 KJG  H2   H  HCR6  0   0.242  -5.5756   0.9754   1.9125
 KJG  H3   H  HCR6  0   0.232  -3.1180   0.9216   1.9373
 KJG  H4   H  HCR6  0   0.224   3.1229  -0.9358   1.9362
 KJG  H5   H  HCR6  0   0.229   5.5804  -1.0018   1.9073
 KJG  H6   H  HCR6  0   0.229   6.8271  -0.1138  -0.0392
 KJG  H7   H  HCR6  0   0.228   5.5871   0.8399  -1.9585
 KJG  H8   H  HCR6  0   0.227   3.1274   0.8965  -1.9357
 KJG  H9   H  HCR6  0   0.224  -3.1190  -0.9018  -1.9382
 KJG  H10  H  HCR6  0   0.229  -5.5799  -0.8613  -1.9555
 KJG  H11  H  HCR6  0   0.232  -6.8211   0.0812  -0.0311
 KJG  H12  H  HOH1  0   0.466  -0.6631  -3.0505   0.0632

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
 KJG  C8   C9   aromatic  1.388  0.020  1.388
 KJG  C8   C7   aromatic  1.388  0.020  1.388
 KJG  C9   C10  aromatic  1.389  0.020  1.389
 KJG  C7   C6   aromatic  1.393  0.020  1.393
 KJG  O2   C5   double    1.217  0.020  1.217
 KJG  C10  C11  aromatic  1.386  0.020  1.386
 KJG  C6   C11  aromatic  1.393  0.020  1.393
 KJG  C6   C4   single    1.476  0.020  1.476
 KJG  C5   C4   single    1.447  0.020  1.447
 KJG  C5   C    single    1.509  0.020  1.509
 KJG  C4   C3   double    1.350  0.020  1.350
 KJG  O    C    single    1.313  0.020  1.313
 KJG  C    C1   double    1.350  0.020  1.350
 KJG  C3   O3   single    1.313  0.020  1.313
 KJG  C3   C2   single    1.508  0.020  1.508
 KJG  C17  C16  aromatic  1.388  0.020  1.388
 KJG  C17  C12  aromatic  1.393  0.020  1.393
 KJG  C1   C2   single    1.447  0.020  1.447
 KJG  C1   C12  single    1.476  0.020  1.476
 KJG  C2   O1   double    1.217  0.020  1.217
 KJG  C16  C15  aromatic  1.389  0.020  1.389
 KJG  C12  C13  aromatic  1.393  0.020  1.393
 KJG  C15  C14  aromatic  1.389  0.020  1.389
 KJG  C13  C14  aromatic  1.388  0.020  1.388
 KJG  O    H1   single    0.850  0.020  0.980
 KJG  C10  H2   single    0.930  0.020  1.080
 KJG  C11  H3   single    0.930  0.020  1.080
 KJG  C13  H4   single    0.930  0.020  1.080
 KJG  C14  H5   single    0.930  0.020  1.080
 KJG  C15  H6   single    0.930  0.020  1.080
 KJG  C16  H7   single    0.930  0.020  1.080
 KJG  C17  H8   single    0.930  0.020  1.080
 KJG  C7   H9   single    0.930  0.020  1.080
 KJG  C8   H10  single    0.930  0.020  1.080
 KJG  C9   H11  single    0.930  0.020  1.080
 KJG  O3   H12  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
 KJG  C5   C    C1   122.84  3.000
 KJG  C1   C    O    122.32  3.000
 KJG  C5   C    O    114.84  3.000
 KJG  H1   O    C    108.88  3.000
 KJG  C2   C1   C12  119.42  3.000
 KJG  C12  C1   C    122.87  3.000
 KJG  C2   C1   C    117.70  3.000
 KJG  H2   C10  C9   120.14  3.000
 KJG  H2   C10  C11  119.68  3.000
 KJG  C9   C10  C11  120.18  3.000
 KJG  H3   C11  C6   119.90  3.000
 KJG  H3   C11  C10  119.68  3.000
 KJG  C6   C11  C10  120.41  3.000
 KJG  C17  C12  C13  119.12  3.000
 KJG  C13  C12  C1   120.47  3.000
 KJG  C17  C12  C1   120.41  3.000
 KJG  H4   C13  C14  119.64  3.000
 KJG  H4   C13  C12  119.94  3.000
 KJG  C14  C13  C12  120.41  3.000
 KJG  H5   C14  C15  120.16  3.000
 KJG  H5   C14  C13  119.67  3.000
 KJG  C15  C14  C13  120.17  3.000
 KJG  H6   C15  C16  120.15  3.000
 KJG  H6   C15  C14  120.15  3.000
 KJG  C16  C15  C14  119.71  3.000
 KJG  H7   C16  C17  119.68  3.000
 KJG  H7   C16  C15  120.18  3.000
 KJG  C17  C16  C15  120.14  3.000
 KJG  H8   C17  C16  119.72  3.000
 KJG  H8   C17  C12  119.83  3.000
 KJG  C16  C17  C12  120.45  3.000
 KJG  C3   C2   C1   119.46  3.000
 KJG  C1   C2   O1   124.03  3.000
 KJG  C3   C2   O1   116.51  3.000
 KJG  O3   C3   C4   122.30  3.000
 KJG  O3   C3   C2   114.87  3.000
 KJG  C4   C3   C2   122.83  3.000
 KJG  C6   C4   C5   119.46  3.000
 KJG  C5   C4   C3   117.73  3.000
 KJG  C6   C4   C3   122.81  3.000
 KJG  C4   C5   C    119.44  3.000
 KJG  C    C5   O2   116.53  3.000
 KJG  C4   C5   O2   124.03  3.000
 KJG  C7   C6   C4   120.38  3.000
 KJG  C4   C6   C11  120.47  3.000
 KJG  C7   C6   C11  119.15  3.000
 KJG  H9   C7   C8   119.76  3.000
 KJG  H9   C7   C6   119.82  3.000
 KJG  C8   C7   C6   120.42  3.000
 KJG  H10  C8   C9   120.18  3.000
 KJG  H10  C8   C7   119.69  3.000
 KJG  C9   C8   C7   120.13  3.000
 KJG  H11  C9   C8   120.16  3.000
 KJG  H11  C9   C10  120.12  3.000
 KJG  C8   C9   C10  119.71  3.000
 KJG  H12  O3   C3   108.90  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
 KJG  CONST_01  C7   C8   C9   C10    0.00   0.0  0
 KJG  CONST_02  C7   C6   C11  C10    0.00   0.0  0
 KJG  CONST_03  C8   C9   C10  C11    0.00   0.0  0
 KJG  CONST_04  C8   C7   C6   C11    0.00   0.0  0
 KJG  CONST_05  C15  C16  C17  C12    0.00   0.0  0
 KJG  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 KJG  CONST_07  C16  C17  C12  C13    0.00   0.0  0
 KJG  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 KJG  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 KJG  CONST_10  C17  C12  C13  C14    0.00   0.0  0
 KJG  CONST_11  C9   C8   C7   C6     0.00   0.0  0
 KJG  CONST_12  C9   C10  C11  C6     0.00   0.0  0
 KJG  CONST_13  C16  C17  C12  C1   180.00   0.0  0
 KJG  CONST_14  C14  C13  C12  C1   180.00   0.0  0
 KJG  CONST_15  C4   C6   C11  C10  180.00   0.0  0
 KJG  CONST_16  C8   C7   C6   C4   180.00   0.0  0
 KJG  CONST_17  H8   C17  C12  C1     0.00   0.0  0
 KJG  CONST_18  H4   C13  C12  C1     0.00   0.0  0
 KJG  CONST_19  H10  C8   C9   C10  180.00   0.0  0
 KJG  CONST_20  H11  C9   C10  C11  180.00   0.0  0
 KJG  CONST_21  H9   C7   C6   C11  180.00   0.0  0
 KJG  CONST_22  H7   C16  C17  C12  180.00   0.0  0
 KJG  CONST_23  H5   C14  C13  C12  180.00   0.0  0
 KJG  CONST_24  H6   C15  C14  C13  180.00   0.0  0
 KJG  CONST_25  H3   C11  C6   C4     0.00   0.0  0
 KJG  CONST_26  H2   C10  C11  C6   180.00   0.0  0
 KJG  Var_01    C17  C12  C1   C    -63.93  30.0  2
 KJG  Var_02    C5   C4   C6   C11  -65.05  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
 KJG  plan-1  C1   0.020
 KJG  plan-1  C12  0.020
 KJG  plan-1  C13  0.020
 KJG  plan-1  C14  0.020
 KJG  plan-1  C15  0.020
 KJG  plan-1  C16  0.020
 KJG  plan-1  C17  0.020
 KJG  plan-1  H4   0.020
 KJG  plan-1  H5   0.020
 KJG  plan-1  H6   0.020
 KJG  plan-1  H7   0.020
 KJG  plan-1  H8   0.020
 KJG  plan-2  O1   0.020
 KJG  plan-2  O2   0.020
 KJG  plan-2  C    0.020
 KJG  plan-2  O    0.020
 KJG  plan-2  C1   0.020
 KJG  plan-2  C12  0.020
 KJG  plan-2  C2   0.020
 KJG  plan-2  C3   0.020
 KJG  plan-2  C4   0.020
 KJG  plan-2  C5   0.020
 KJG  plan-2  C6   0.020
 KJG  plan-2  O3   0.020
 KJG  plan-3  C10  0.020
 KJG  plan-3  C11  0.020
 KJG  plan-3  C4   0.020
 KJG  plan-3  C6   0.020
 KJG  plan-3  C7   0.020
 KJG  plan-3  C8   0.020
 KJG  plan-3  C9   0.020
 KJG  plan-3  H2   0.020
 KJG  plan-3  H3   0.020
 KJG  plan-3  H9   0.020
 KJG  plan-3  H10  0.020
 KJG  plan-3  H11  0.020

