# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:15:54 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
#
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
 G50  G50  3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one  ligand  34  20  .  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_G50
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
 G50  C1    C  CR16  0  -0.510   0.9831  -0.3269   1.7994
 G50  C2    C  CR6   0   0.405   1.4894   0.4392   0.7513
 G50  C3    C  CR16  0  -0.511   2.8517   0.6705   0.6333
 G50  C4    C  CR6   0   0.401   3.7206   0.1210   1.5678
 G50  C5    C  CR6   0  -0.289   3.2536  -0.7083   2.6303
 G50  C6    C  CR6   0   0.372   1.8502  -0.8966   2.7137
 G50  C7    C  C     0   0.464   4.2406  -1.3036   3.5316
 G50  C8    C  CH2   0  -0.549   3.8799  -2.3528   4.5528
 G50  C9    C  CH2   0  -0.499   5.0898  -2.9640   5.2566
 G50  O1    O  OH1   0  -0.612   1.3655  -1.6333   3.7172
 G50  O2    O  O     0  -0.492   5.4288  -0.9751   3.4351
 G50  C10   C  CR6   0   0.107   4.6630  -4.0078   6.2546
 G50  C11   C  CR16  0  -0.311   4.7799  -3.7946   7.6228
 G50  C12   C  CR16  0  -0.368   4.3675  -4.7462   8.5474
 G50  C13   C  CR6   0   0.335   3.8113  -5.9436   8.1111
 G50  C14   C  CR16  0  -0.322   3.6944  -6.1810   6.7421
 G50  C15   C  CR16  0  -0.290   4.1161  -5.2217   5.8372
 G50  O3    O  OH1   0  -0.636   3.3804  -6.9032   8.9574
 G50  O4    O  OH1   0  -0.616   0.6058   0.9346  -0.1196
 G50  O5    O  OH1   0  -0.628   5.0096   0.3908   1.4180
 G50  H3    H  HCR6  0   0.279   3.2508   1.2667  -0.1787
 G50  H1    H  HCR6  0   0.281  -0.0853  -0.4879   1.8837
 G50  H4    H  HOH1  0   0.482   1.0504   1.4531  -0.8004
 G50  HA    H  HOH1  0   0.486   0.4042  -1.6914   3.6589
 G50  H5    H  HOH1  0   0.478   5.4791  -0.0348   2.1853
 G50  H8C1  H  HCH2  0   0.281   3.2090  -1.9141   5.2953
 G50  H8C2  H  HCH2  0   0.273   3.3017  -3.1362   4.0584
 G50  H9C1  H  HCH2  0   0.246   5.7676  -3.4081   4.5239
 G50  H9C2  H  HCH2  0   0.247   5.6528  -2.1868   5.7753
 G50  H11   H  HCR6  0   0.251   5.2042  -2.8656   7.9858
 G50  H15   H  HCR6  0   0.248   4.0175  -5.4303   4.7775
 G50  H12   H  HCR6  0   0.267   4.4789  -4.5484   9.6078
 G50  H14   H  HCR6  0   0.260   3.2752  -7.1162   6.3922
 G50  HB    H  HOH1  0   0.472   3.4983  -6.6226   9.8715

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
 G50  C2   C1    aromatic  1.394  0.020  1.394
 G50  C3   C2    aromatic  1.387  0.020  1.387
 G50  C3   C4    aromatic  1.389  0.020  1.389
 G50  C5   C4    aromatic  1.426  0.020  1.426
 G50  C6   C5    aromatic  1.418  0.020  1.418
 G50  C1   C6    aromatic  1.383  0.020  1.383
 G50  C5   C7    single    1.463  0.020  1.463
 G50  C7   C8    single    1.508  0.020  1.508
 G50  C8   C9    single    1.527  0.020  1.527
 G50  C6   O1    single    1.336  0.020  1.336
 G50  C7   O2    double    1.236  0.020  1.236
 G50  C9   C10   single    1.506  0.020  1.506
 G50  C10  C11   aromatic  1.390  0.020  1.390
 G50  C11  C12   aromatic  1.389  0.020  1.389
 G50  C12  C13   aromatic  1.391  0.020  1.391
 G50  C13  C14   aromatic  1.394  0.020  1.394
 G50  C10  C15   aromatic  1.395  0.020  1.395
 G50  C14  C15   aromatic  1.385  0.020  1.385
 G50  C13  O3    single    1.350  0.020  1.350
 G50  C2   O4    single    1.336  0.020  1.336
 G50  C4   O5    single    1.325  0.020  1.325
 G50  C3   H3    single    0.930  0.020  1.080
 G50  C1   H1    single    0.930  0.020  1.080
 G50  O4   H4    single    0.850  0.020  0.980
 G50  O1   HA    single    0.850  0.020  0.980
 G50  O5   H5    single    0.850  0.020  0.980
 G50  C8   H8C1  single    0.970  0.020  1.090
 G50  C8   H8C2  single    0.970  0.020  1.090
 G50  C9   H9C1  single    0.970  0.020  1.090
 G50  C9   H9C2  single    0.970  0.020  1.090
 G50  C11  H11   single    0.930  0.020  1.080
 G50  C15  H15   single    0.930  0.020  1.080
 G50  C12  H12   single    0.930  0.020  1.080
 G50  C14  H14   single    0.930  0.020  1.080
 G50  O3   HB    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
 G50  H1    C1   C6    120.37  3.000
 G50  H1    C1   C2    119.89  3.000
 G50  C6    C1   C2    119.73  3.000
 G50  O4    C2   C3    122.17  3.000
 G50  O4    C2   C1    116.99  3.000
 G50  C3    C2   C1    120.83  3.000
 G50  H3    C3   C4    119.43  3.000
 G50  H3    C3   C2    121.15  3.000
 G50  C4    C3   C2    119.42  3.000
 G50  O5    C4   C5    121.40  3.000
 G50  O5    C4   C3    116.85  3.000
 G50  C5    C4   C3    121.75  3.000
 G50  C7    C5   C6    125.26  3.000
 G50  C7    C5   C4    118.32  3.000
 G50  C6    C5   C4    116.42  3.000
 G50  O1    C6   C5    118.44  3.000
 G50  O1    C6   C1    119.76  3.000
 G50  C5    C6   C1    121.79  3.000
 G50  O2    C7   C8    117.88  3.000
 G50  O2    C7   C5    119.48  3.000
 G50  C8    C7   C5    122.60  3.000
 G50  H8C2  C8   H8C1  105.70  3.000
 G50  H8C2  C8   C9    109.93  3.000
 G50  H8C1  C8   C9    109.50  3.000
 G50  H8C2  C8   C7    108.62  3.000
 G50  H8C1  C8   C7    109.13  3.000
 G50  C9    C8   C7    113.64  3.000
 G50  H9C2  C9   H9C1  106.75  3.000
 G50  H9C2  C9   C10   108.96  3.000
 G50  H9C1  C9   C10   109.79  3.000
 G50  H9C2  C9   C8    110.05  3.000
 G50  H9C1  C9   C8    110.19  3.000
 G50  C10   C9   C8    111.00  3.000
 G50  HA    O1   C6    110.44  3.000
 G50  C15   C10  C11   117.45  3.000
 G50  C15   C10  C9    121.05  3.000
 G50  C11   C10  C9    121.49  3.000
 G50  H11   C11  C12   118.70  3.000
 G50  H11   C11  C10   119.62  3.000
 G50  C12   C11  C10   121.68  3.000
 G50  H12   C12  C13   120.33  3.000
 G50  H12   C12  C11   119.69  3.000
 G50  C13   C12  C11   119.98  3.000
 G50  O3    C13  C14   117.88  3.000
 G50  O3    C13  C12   122.89  3.000
 G50  C14   C13  C12   119.22  3.000
 G50  H14   C14  C15   120.33  3.000
 G50  H14   C14  C13   119.79  3.000
 G50  C15   C14  C13   119.88  3.000
 G50  H15   C15  C14   118.53  3.000
 G50  H15   C15  C10   119.69  3.000
 G50  C14   C15  C10   121.78  3.000
 G50  HB    O3   C13   110.41  3.000
 G50  H4    O4   C2    110.77  3.000
 G50  H5    O5   C4    106.53  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
 G50  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 G50  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 G50  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 G50  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 G50  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 G50  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 G50  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 G50  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 G50  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 G50  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 G50  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 G50  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 G50  CONST_13  C7   C5   C6   C1    180.00   0.0  0
 G50  CONST_14  O1   C6   C1   C2    180.00   0.0  0
 G50  CONST_15  O5   C4   C3   C2    180.00   0.0  0
 G50  CONST_16  C7   C5   C4   C3    180.00   0.0  0
 G50  CONST_17  O4   C2   C3   C4    180.00   0.0  0
 G50  CONST_18  O1   C6   C5   C4    180.00   0.0  0
 G50  CONST_19  O5   C4   C5   C6    180.00   0.0  0
 G50  CONST_20  O4   C2   C1   C6    180.00   0.0  0
 G50  CONST_21  C12  C11  C10  C9    180.00   0.0  0
 G50  CONST_22  C14  C15  C10  C9    180.00   0.0  0
 G50  CONST_23  O3   C13  C12  C11   180.00   0.0  0
 G50  CONST_24  O3   C13  C14  C15   180.00   0.0  0
 G50  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 G50  CONST_26  H1   C1   C2   C3    180.00   0.0  0
 G50  CONST_27  H12  C12  C11  C10   180.00   0.0  0
 G50  CONST_28  H14  C14  C15  C10   180.00   0.0  0
 G50  CONST_29  H15  C15  C10  C11   180.00   0.0  0
 G50  CONST_30  H11  C11  C12  C13   180.00   0.0  0
 G50  Var_01    C8   C7   C5   C4   -170.61  30.0  2
 G50  Var_02    C11  C10  C9   C8   -109.96  30.0  2
 G50  Var_03    C9   C8   C7   C5    172.41  30.0  3
 G50  Var_04    C10  C9   C8   C7   -179.64  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
 G50  plan-1  C1   0.020
 G50  plan-1  C2   0.020
 G50  plan-1  C3   0.020
 G50  plan-1  C4   0.020
 G50  plan-1  C5   0.020
 G50  plan-1  C6   0.020
 G50  plan-1  C7   0.020
 G50  plan-1  O1   0.020
 G50  plan-1  O4   0.020
 G50  plan-1  O5   0.020
 G50  plan-1  H3   0.020
 G50  plan-1  H1   0.020
 G50  plan-2  C9   0.020
 G50  plan-2  C10  0.020
 G50  plan-2  C11  0.020
 G50  plan-2  C12  0.020
 G50  plan-2  C13  0.020
 G50  plan-2  C14  0.020
 G50  plan-2  C15  0.020
 G50  plan-2  O3   0.020
 G50  plan-2  H11  0.020
 G50  plan-2  H15  0.020
 G50  plan-2  H12  0.020
 G50  plan-2  H14  0.020
 G50  plan-3  C5   0.020
 G50  plan-3  C7   0.020
 G50  plan-3  C8   0.020
 G50  plan-3  O2   0.020

