# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:01:38 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)cc2c1CC(=C2c3ccccc3)c4ccc(O)cc4
#
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
 KB0  KB0  2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol  ligand  42  24  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KB0
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
 KB0  C4   C  CR6   0   0.060   3.2772   1.9648   0.0104
 KB0  C5   C  CR56  0   0.007   2.0149   1.3914  -0.0240
 KB0  C6   C  CR56  0   0.163   1.8555   0.0068  -0.0779
 KB0  C7   C  CH2   0  -0.547   0.6660   2.0324   0.0194
 KB0  C8   C  CR5   0   0.004  -0.2785   0.8589  -0.0202
 KB0  C10  C  CR16  0  -0.304  -2.3126   2.1471   0.5870
 KB0  C13  C  CR16  0  -0.319  -3.9514   0.3603  -0.7422
 KB0  C15  C  CR5   0   0.093   0.4246  -0.2999  -0.0654
 KB0  C20  C  CR16  0  -0.287  -0.8932  -2.1184   1.0095
 KB0  C21  C  CR16  0  -0.240  -1.3712  -3.4198   1.0381
 KB0  C22  C  CR16  0  -0.265  -1.0521  -4.3037   0.0145
 KB0  C24  C  CR16  0  -0.298   0.2314  -2.5755  -1.0616
 KB0  C1   C  CR16  0  -0.530   2.9520  -0.8455  -0.1000
 KB0  C2   C  CR6   0   0.385   4.2210  -0.2739  -0.0772
 KB0  C3   C  CR16  0  -0.424   4.3794   1.1126  -0.0218
 KB0  C9   C  CR6   0   0.049  -1.7282   1.0458  -0.0432
 KB0  C11  C  CR16  0  -0.370  -3.6829   2.3518   0.5752
 KB0  C12  C  CR6   0   0.342  -4.5156   1.4543  -0.0865
 KB0  C14  C  CR16  0  -0.305  -2.5837   0.1665  -0.7180
 KB0  C16  C  CH3   0  -0.738   3.4471   3.4532   0.0770
 KB0  O17  O  OH1   0  -0.642   5.3466  -1.0218  -0.1011
 KB0  O18  O  OH1   0  -0.629  -5.8532   1.5965  -0.1349
 KB0  C19  C  CR6   0  -0.010  -0.0908  -1.6781  -0.0434
 KB0  C23  C  CR16  0  -0.245  -0.2486  -3.8778  -1.0346
 KB0  H2   H  HCH2  0   0.269   0.5331   2.6391   0.9229
 KB0  H3   H  HCH2  0   0.275   0.4911   2.7114  -0.8222
 KB0  H5   H  HCR6  0   0.264  -4.5886  -0.3313  -1.2793
 KB0  H6   H  HCR6  0   0.248  -1.1424  -1.4336   1.8103
 KB0  H7   H  HCR6  0   0.255  -1.9906  -3.7461   1.8636
 KB0  H8   H  HCR6  0   0.256  -1.4253  -5.3194   0.0361
 KB0  H9   H  HCR6  0   0.252   0.8493  -2.2509  -1.8904
 KB0  H10  H  HCR6  0   0.259   2.8311  -1.9232  -0.1280
 KB0  H11  H  HCR6  0   0.250   5.3821   1.5242   0.0027
 KB0  H13  H  HCR6  0   0.272  -4.1003   3.2142   1.0821
 KB0  H14  H  HCR6  0   0.255  -2.1750  -0.6783  -1.2550
 KB0  H15  H  HCH3  0   0.243   2.8372   3.8849   0.8724
 KB0  H16  H  HCH3  0   0.249   4.4834   3.7328   0.2607
 KB0  H17  H  HCH3  0   0.248   3.1337   3.9282  -0.8552
 KB0  H18  H  HOH1  0   0.472   5.1233  -1.9583  -0.1364
 KB0  H19  H  HOH1  0   0.475  -6.1264   2.3897   0.3395
 KB0  H20  H  HCR6  0   0.256   0.0054  -4.5604  -1.8353
 KB0  H4   H  HCR6  0   0.248  -1.6945   2.8637   1.1131

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
 KB0  O17  C2   single    1.352  0.020  1.352
 KB0  C2   C1   aromatic  1.392  0.020  1.392
 KB0  C2   C3   aromatic  1.397  0.020  1.397
 KB0  C23  C22  aromatic  1.388  0.020  1.388
 KB0  C23  C24  aromatic  1.388  0.020  1.388
 KB0  C1   C6   aromatic  1.389  0.020  1.389
 KB0  C3   C4   aromatic  1.394  0.020  1.394
 KB0  C22  C21  aromatic  1.390  0.020  1.390
 KB0  C24  C19  aromatic  1.395  0.020  1.395
 KB0  C6   C5   aromatic  1.395  0.020  1.395
 KB0  C6   C15  single    1.463  0.020  1.463
 KB0  C21  C20  aromatic  1.387  0.020  1.387
 KB0  C19  C20  aromatic  1.395  0.020  1.395
 KB0  C19  C15  single    1.472  0.020  1.472
 KB0  C4   C5   aromatic  1.387  0.020  1.387
 KB0  C4   C16  single    1.499  0.020  1.499
 KB0  C5   C7   single    1.494  0.020  1.494
 KB0  C15  C8   double    1.356  0.020  1.356
 KB0  C8   C7   single    1.507  0.020  1.507
 KB0  C8   C9   single    1.462  0.020  1.462
 KB0  C10  C9   aromatic  1.397  0.020  1.397
 KB0  C10  C11  aromatic  1.386  0.020  1.386
 KB0  C9   C14  aromatic  1.400  0.020  1.400
 KB0  C11  C12  aromatic  1.392  0.020  1.392
 KB0  C14  C13  aromatic  1.382  0.020  1.382
 KB0  C12  C13  aromatic  1.395  0.020  1.395
 KB0  C12  O18  single    1.346  0.020  1.346
 KB0  C7   H2   single    0.970  0.020  1.090
 KB0  C7   H3   single    0.970  0.020  1.090
 KB0  C10  H4   single    0.930  0.020  1.080
 KB0  C13  H5   single    0.930  0.020  1.080
 KB0  C20  H6   single    0.930  0.020  1.080
 KB0  C21  H7   single    0.930  0.020  1.080
 KB0  C22  H8   single    0.930  0.020  1.080
 KB0  C24  H9   single    0.930  0.020  1.080
 KB0  C1   H10  single    0.930  0.020  1.080
 KB0  C3   H11  single    0.930  0.020  1.080
 KB0  C11  H13  single    0.930  0.020  1.080
 KB0  C14  H14  single    0.930  0.020  1.080
 KB0  C16  H15  single    0.970  0.020  1.090
 KB0  C16  H16  single    0.970  0.020  1.090
 KB0  C16  H17  single    0.970  0.020  1.090
 KB0  O17  H18  single    0.850  0.020  0.980
 KB0  O18  H19  single    0.850  0.020  0.980
 KB0  C23  H20  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
 KB0  C16  C4   C3   121.23  3.000
 KB0  C16  C4   C5   120.97  3.000
 KB0  C3   C4   C5   117.80  3.000
 KB0  C7   C5   C6   108.90  3.000
 KB0  C7   C5   C4   130.06  3.000
 KB0  C6   C5   C4   121.03  3.000
 KB0  C1   C6   C15  130.05  3.000
 KB0  C15  C6   C5   108.63  3.000
 KB0  C1   C6   C5   121.30  3.000
 KB0  H3   C7   H2   105.72  3.000
 KB0  H3   C7   C8   111.25  3.000
 KB0  H2   C7   C8   112.12  3.000
 KB0  H3   C7   C5   112.82  3.000
 KB0  H2   C7   C5   111.76  3.000
 KB0  C8   C7   C5   103.35  3.000
 KB0  C9   C8   C15  128.52  3.000
 KB0  C9   C8   C7   121.49  3.000
 KB0  C15  C8   C7   109.96  3.000
 KB0  H4   C10  C11  118.09  3.000
 KB0  H4   C10  C9   120.14  3.000
 KB0  C11  C10  C9   121.76  3.000
 KB0  H5   C13  C14  120.10  3.000
 KB0  H5   C13  C12  119.75  3.000
 KB0  C14  C13  C12  120.15  3.000
 KB0  C19  C15  C8   128.18  3.000
 KB0  C8   C15  C6   109.16  3.000
 KB0  C19  C15  C6   122.60  3.000
 KB0  H6   C20  C19  119.40  3.000
 KB0  H6   C20  C21  119.93  3.000
 KB0  C19  C20  C21  120.67  3.000
 KB0  H7   C21  C22  120.09  3.000
 KB0  H7   C21  C20  119.73  3.000
 KB0  C22  C21  C20  120.17  3.000
 KB0  H8   C22  C23  120.16  3.000
 KB0  H8   C22  C21  120.21  3.000
 KB0  C23  C22  C21  119.63  3.000
 KB0  H9   C24  C23  119.54  3.000
 KB0  H9   C24  C19  119.83  3.000
 KB0  C23  C24  C19  120.62  3.000
 KB0  H10  C1   C2   120.66  3.000
 KB0  H10  C1   C6   121.47  3.000
 KB0  C2   C1   C6   117.87  3.000
 KB0  O17  C2   C3   117.10  3.000
 KB0  C3   C2   C1   120.78  3.000
 KB0  O17  C2   C1   122.12  3.000
 KB0  H11  C3   C2   118.87  3.000
 KB0  H11  C3   C4   119.91  3.000
 KB0  C2   C3   C4   121.22  3.000
 KB0  C14  C9   C10  117.19  3.000
 KB0  C14  C9   C8   122.22  3.000
 KB0  C10  C9   C8   120.57  3.000
 KB0  H13  C11  C12  120.34  3.000
 KB0  H13  C11  C10  119.63  3.000
 KB0  C12  C11  C10  120.03  3.000
 KB0  O18  C12  C11  122.93  3.000
 KB0  O18  C12  C13  117.90  3.000
 KB0  C11  C12  C13  119.17  3.000
 KB0  H14  C14  C9   119.94  3.000
 KB0  H14  C14  C13  118.37  3.000
 KB0  C9   C14  C13  121.69  3.000
 KB0  H17  C16  H16  107.79  3.000
 KB0  H17  C16  H15  106.84  3.000
 KB0  H16  C16  H15  107.90  3.000
 KB0  H17  C16  C4   111.18  3.000
 KB0  H16  C16  C4   111.73  3.000
 KB0  H15  C16  C4   111.20  3.000
 KB0  H18  O17  C2   110.22  3.000
 KB0  H19  O18  C12  110.54  3.000
 KB0  C24  C19  C20  118.73  3.000
 KB0  C20  C19  C15  120.55  3.000
 KB0  C24  C19  C15  120.71  3.000
 KB0  H20  C23  C24  119.74  3.000
 KB0  H20  C23  C22  120.09  3.000
 KB0  C24  C23  C22  120.17  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
 KB0  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 KB0  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 KB0  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 KB0  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 KB0  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 KB0  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 KB0  CONST_07  C13  C14  C9   C10    0.00   0.0  0
 KB0  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 KB0  CONST_09  C23  C22  C21  C20    0.00   0.0  0
 KB0  CONST_10  C23  C24  C19  C20    0.00   0.0  0
 KB0  CONST_11  C24  C23  C22  C21    0.00   0.0  0
 KB0  CONST_12  C24  C19  C20  C21    0.00   0.0  0
 KB0  CONST_13  C19  C24  C23  C22    0.00   0.0  0
 KB0  CONST_14  C19  C20  C21  C22    0.00   0.0  0
 KB0  CONST_15  C12  C11  C10  C9     0.00   0.0  0
 KB0  CONST_16  C12  C13  C14  C9     0.00   0.0  0
 KB0  CONST_17  C14  C9   C10  C11    0.00   0.0  0
 KB0  CONST_18  C14  C13  C12  C11    0.00   0.0  0
 KB0  CONST_19  C11  C10  C9   C8   180.00   0.0  0
 KB0  CONST_20  C13  C14  C9   C8   180.00   0.0  0
 KB0  CONST_21  C23  C24  C19  C15  180.00   0.0  0
 KB0  CONST_22  C21  C20  C19  C15  180.00   0.0  0
 KB0  CONST_23  O17  C2   C3   C4   180.00   0.0  0
 KB0  CONST_24  O17  C2   C1   C6   180.00   0.0  0
 KB0  CONST_25  C16  C4   C5   C6   180.00   0.0  0
 KB0  CONST_26  C16  C4   C5   C7     0.00   0.0  0
 KB0  CONST_27  O18  C12  C11  C10  180.00   0.0  0
 KB0  CONST_28  C16  C4   C3   C2   180.00   0.0  0
 KB0  CONST_29  O18  C12  C13  C14  180.00   0.0  0
 KB0  CONST_30  H10  C1   C6   C5   180.00   0.0  0
 KB0  CONST_31  H11  C3   C4   C5   180.00   0.0  0
 KB0  CONST_32  H4   C10  C9   C8     0.00   0.0  0
 KB0  CONST_33  H14  C14  C9   C8     0.00   0.0  0
 KB0  CONST_34  H13  C11  C12  C13  180.00   0.0  0
 KB0  CONST_35  H9   C24  C19  C15    0.00   0.0  0
 KB0  CONST_36  H6   C20  C19  C15    0.00   0.0  0
 KB0  CONST_37  H8   C22  C21  C20  180.00   0.0  0
 KB0  CONST_38  H20  C23  C22  C21  180.00   0.0  0
 KB0  CONST_39  H5   C13  C14  C9   180.00   0.0  0
 KB0  CONST_40  H7   C21  C20  C19  180.00   0.0  0
 KB0  Var_01    C24  C19  C15  C6   -59.05  30.0  2
 KB0  Var_02    C10  C9   C8   C7   -31.02  30.0  2
 KB0  Var_03    H15  C16  C4   C5    50.06  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
 KB0  plan-1  C8   0.020
 KB0  plan-1  C10  0.020
 KB0  plan-1  C13  0.020
 KB0  plan-1  C9   0.020
 KB0  plan-1  C11  0.020
 KB0  plan-1  C12  0.020
 KB0  plan-1  C14  0.020
 KB0  plan-1  O18  0.020
 KB0  plan-1  H5   0.020
 KB0  plan-1  H13  0.020
 KB0  plan-1  H14  0.020
 KB0  plan-1  H4   0.020
 KB0  plan-2  C15  0.020
 KB0  plan-2  C20  0.020
 KB0  plan-2  C21  0.020
 KB0  plan-2  C22  0.020
 KB0  plan-2  C24  0.020
 KB0  plan-2  C19  0.020
 KB0  plan-2  C23  0.020
 KB0  plan-2  H6   0.020
 KB0  plan-2  H7   0.020
 KB0  plan-2  H8   0.020
 KB0  plan-2  H9   0.020
 KB0  plan-2  H20  0.020
 KB0  plan-3  C4   0.020
 KB0  plan-3  C5   0.020
 KB0  plan-3  C6   0.020
 KB0  plan-3  C7   0.020
 KB0  plan-3  C8   0.020
 KB0  plan-3  C15  0.020
 KB0  plan-3  C1   0.020
 KB0  plan-3  C2   0.020
 KB0  plan-3  C3   0.020
 KB0  plan-3  C9   0.020
 KB0  plan-3  C16  0.020
 KB0  plan-3  O17  0.020
 KB0  plan-3  C19  0.020
 KB0  plan-3  H2   0.020
 KB0  plan-3  H3   0.020
 KB0  plan-3  H10  0.020
 KB0  plan-3  H11  0.020

