# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:18:43 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: (2~5~S)-2~3~,2~5~,2~6~-trihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~(2~5~H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1C(=C(c2ccccc2)C(=O)C(=C1c3ccccc3)O)O
#
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
 U07  U07  (2~5~S)-2~3~,2~5~,2~6~-trihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~(2~5~H)-one  ligand  36  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U07
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
 U07  C01  C  CR6   0   0.401  32.4632  32.7039  5.3811
 U07  C02  C  CR6   0  -0.281  33.3627  31.7451  5.0723
 U07  C03  C  CR6   0   0.133  33.0746  30.3045  5.2437
 U07  C04  C  CR16  0  -0.283  33.7257  29.5712  6.2340
 U07  C05  C  CR16  0  -0.242  33.4649  28.2183  6.3971
 U07  C06  C  CR16  0  -0.263  32.5504  27.5800  5.5691
 U07  C07  C  CR16  0  -0.241  31.8985  28.3023  4.5788
 U07  C08  C  CR16  0  -0.284  32.1602  29.6565  4.4174
 U07  C09  C  CR6   0   0.322  34.6732  32.1414  4.6092
 U07  C10  C  CR6   0   0.264  35.0193  33.5863  4.5732
 U07  C11  C  CR6   0  -0.115  34.1269  34.5426  4.8610
 U07  C12  C  CR6   0   0.111  34.4521  35.9798  4.8468
 U07  C13  C  CR16  0  -0.311  33.6608  36.8856  4.1375
 U07  C14  C  CR16  0  -0.237  33.9534  38.2420  4.1447
 U07  C15  C  CR16  0  -0.263  35.0403  38.7180  4.8649
 U07  C16  C  CR16  0  -0.238  35.8315  37.8268  5.5782
 U07  C17  C  CR16  0  -0.289  35.5403  36.4712  5.5702
 U07  C18  C  CR16  0  -0.168  32.6977  34.1702  5.1364
 U07  O01  O  OH1   0  -0.578  31.2800  32.3848  5.8753
 U07  O02  O  O     0  -0.431  35.5391  31.3434  4.2736
 U07  O03  O  OH1   0  -0.613  36.2813  33.8481  4.2171
 U07  O04  O  OH1   0  -0.653  32.1537  34.8538  6.2411
 U07  H3   H  HCR6  0   0.248  34.4362  30.0629  6.8872
 U07  H4   H  HCR6  0   0.254  33.9758  27.6617  7.1722
 U07  H5   H  HCR6  0   0.255  32.3475  26.5243  5.6952
 U07  H6   H  HCR6  0   0.254  31.1865  27.8112  3.9281
 U07  H7   H  HCR6  0   0.248  31.6558  30.2133  3.6374
 U07  H10  H  HCR6  0   0.260  32.8172  36.5327  3.5558
 U07  H11  H  HCR6  0   0.258  33.3311  38.9265  3.5830
 U07  H12  H  HCR6  0   0.257  35.2679  39.7760  4.8731
 U07  H13  H  HCR6  0   0.257  36.6771  38.1886  6.1489
 U07  H14  H  HCR6  0   0.251  36.1541  35.7908  6.1455
 U07  H15  H  HCR6  0   0.292  32.1151  34.3984  4.2276
 U07  H16  H  HOH1  0   0.483  30.8299  33.1869  6.1850
 U07  H17  H  HOH1  0   0.466  36.7138  32.9963  4.0397
 U07  H18  H  HOH1  0   0.477  31.7962  35.6982  5.9480

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
 U07  C14  C13  aromatic  1.388  0.020  1.388
 U07  C14  C15  aromatic  1.388  0.020  1.388
 U07  C13  C12  aromatic  1.396  0.020  1.396
 U07  C15  C16  aromatic  1.389  0.020  1.389
 U07  C07  C08  aromatic  1.389  0.020  1.389
 U07  C07  C06  aromatic  1.388  0.020  1.388
 U07  C08  C03  aromatic  1.392  0.020  1.392
 U07  C12  C11  single    1.474  0.020  1.474
 U07  C12  C17  aromatic  1.396  0.020  1.396
 U07  C16  C17  aromatic  1.387  0.020  1.387
 U07  C06  C05  aromatic  1.389  0.020  1.389
 U07  C10  C09  single    1.486  0.020  1.486
 U07  C10  C11  double    1.339  0.020  1.339
 U07  C10  O03  single    1.337  0.020  1.337
 U07  O02  C09  double    1.224  0.020  1.224
 U07  C09  C02  single    1.445  0.020  1.445
 U07  C03  C02  single    1.479  0.020  1.479
 U07  C03  C04  aromatic  1.394  0.020  1.394
 U07  C02  C01  double    1.350  0.020  1.350
 U07  C11  C18  single    1.502  0.020  1.502
 U07  C18  C01  single    1.505  0.020  1.505
 U07  C18  O04  single    1.408  0.020  1.408
 U07  C05  C04  aromatic  1.387  0.020  1.387
 U07  C01  O01  single    1.321  0.020  1.321
 U07  C04  H3   single    0.930  0.020  1.080
 U07  C05  H4   single    0.930  0.020  1.080
 U07  C06  H5   single    0.930  0.020  1.080
 U07  C07  H6   single    0.930  0.020  1.080
 U07  C08  H7   single    0.930  0.020  1.080
 U07  C13  H10  single    0.930  0.020  1.080
 U07  C14  H11  single    0.930  0.020  1.080
 U07  C15  H12  single    0.930  0.020  1.080
 U07  C16  H13  single    0.930  0.020  1.080
 U07  C17  H14  single    0.930  0.020  1.080
 U07  C18  H15  single    0.970  0.020  1.090
 U07  O01  H16  single    0.850  0.020  0.980
 U07  O03  H17  single    0.850  0.020  0.980
 U07  O04  H18  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
 U07  O01  C01  C18  115.83  3.000
 U07  O01  C01  C02  120.70  3.000
 U07  C18  C01  C02  123.41  3.000
 U07  C09  C02  C03  118.74  3.000
 U07  C03  C02  C01  122.36  3.000
 U07  C09  C02  C01  118.85  3.000
 U07  C08  C03  C04  118.92  3.000
 U07  C04  C03  C02  120.26  3.000
 U07  C08  C03  C02  120.82  3.000
 U07  H3   C04  C05  119.68  3.000
 U07  H3   C04  C03  119.74  3.000
 U07  C05  C04  C03  120.59  3.000
 U07  H4   C05  C06  120.08  3.000
 U07  H4   C05  C04  119.80  3.000
 U07  C06  C05  C04  120.12  3.000
 U07  H5   C06  C07  120.17  3.000
 U07  H5   C06  C05  120.14  3.000
 U07  C07  C06  C05  119.69  3.000
 U07  H6   C07  C08  119.77  3.000
 U07  H6   C07  C06  120.11  3.000
 U07  C08  C07  C06  120.12  3.000
 U07  H7   C08  C07  119.82  3.000
 U07  H7   C08  C03  119.61  3.000
 U07  C07  C08  C03  120.57  3.000
 U07  O02  C09  C10  117.54  3.000
 U07  O02  C09  C02  123.39  3.000
 U07  C10  C09  C02  119.04  3.000
 U07  O03  C10  C11  123.11  3.000
 U07  O03  C10  C09  114.62  3.000
 U07  C11  C10  C09  122.27  3.000
 U07  C18  C11  C12  116.96  3.000
 U07  C18  C11  C10  119.75  3.000
 U07  C12  C11  C10  123.18  3.000
 U07  C17  C12  C13  118.46  3.000
 U07  C17  C12  C11  120.69  3.000
 U07  C13  C12  C11  120.83  3.000
 U07  H10  C13  C14  119.03  3.000
 U07  H10  C13  C12  120.17  3.000
 U07  C14  C13  C12  120.79  3.000
 U07  H11  C14  C15  120.18  3.000
 U07  H11  C14  C13  119.62  3.000
 U07  C15  C14  C13  120.20  3.000
 U07  H12  C15  C16  120.24  3.000
 U07  H12  C15  C14  120.25  3.000
 U07  C16  C15  C14  119.51  3.000
 U07  H13  C16  C17  119.59  3.000
 U07  H13  C16  C15  120.09  3.000
 U07  C17  C16  C15  120.31  3.000
 U07  H14  C17  C16  119.51  3.000
 U07  H14  C17  C12  119.76  3.000
 U07  C16  C17  C12  120.72  3.000
 U07  H15  C18  O04  109.98  3.000
 U07  H15  C18  C11  107.46  3.000
 U07  O04  C18  C11  113.01  3.000
 U07  H15  C18  C01  104.66  3.000
 U07  O04  C18  C01  106.57  3.000
 U07  C11  C18  C01  114.81  3.000
 U07  H16  O01  C01  109.57  3.000
 U07  H17  O03  C10  107.28  3.000
 U07  H18  O04  C18  109.30  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
 U07  CONST_01  C06  C07  C08  C03     0.00   0.0  0
 U07  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 U07  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 U07  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 U07  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 U07  CONST_06  C08  C03  C04  C05     0.00   0.0  0
 U07  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 U07  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 U07  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 U07  CONST_10  C16  C17  C12  C13     0.00   0.0  0
 U07  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 U07  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 U07  CONST_13  C07  C08  C03  C02   180.00   0.0  0
 U07  CONST_14  C05  C04  C03  C02   180.00   0.0  0
 U07  CONST_15  C14  C13  C12  C11   180.00   0.0  0
 U07  CONST_16  C16  C17  C12  C11   180.00   0.0  0
 U07  CONST_17  H7   C08  C03  C02     0.00   0.0  0
 U07  CONST_18  H3   C04  C03  C02     0.00   0.0  0
 U07  CONST_19  H6   C07  C08  C03   180.00   0.0  0
 U07  CONST_20  H4   C05  C04  C03   180.00   0.0  0
 U07  CONST_21  H5   C06  C05  C04   180.00   0.0  0
 U07  CONST_22  H10  C13  C12  C11     0.00   0.0  0
 U07  CONST_23  H14  C17  C12  C11     0.00   0.0  0
 U07  CONST_24  H11  C14  C13  C12   180.00   0.0  0
 U07  CONST_25  H13  C16  C17  C12   180.00   0.0  0
 U07  CONST_26  H12  C15  C14  C13   180.00   0.0  0
 U07  Var_01    C10  C09  C02  C01     4.01  30.0  1
 U07  Var_02    C08  C03  C02  C01    70.21  30.0  3
 U07  Var_03    C11  C10  C09  C02    -5.05  30.0  1
 U07  Var_04    C18  C01  C02  C03  -176.05  30.0  1
 U07  Var_05    C12  C11  C10  C09   179.27  30.0  1
 U07  Var_06    C13  C12  C11  C10   128.88  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 U07  chir_01  C18  C11  C01  O04  negativ

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
 U07  plan-1  C02  0.020
 U07  plan-1  C03  0.020
 U07  plan-1  C04  0.020
 U07  plan-1  C05  0.020
 U07  plan-1  C06  0.020
 U07  plan-1  C07  0.020
 U07  plan-1  C08  0.020
 U07  plan-1  H3   0.020
 U07  plan-1  H4   0.020
 U07  plan-1  H5   0.020
 U07  plan-1  H6   0.020
 U07  plan-1  H7   0.020
 U07  plan-2  C11  0.020
 U07  plan-2  C12  0.020
 U07  plan-2  C13  0.020
 U07  plan-2  C14  0.020
 U07  plan-2  C15  0.020
 U07  plan-2  C16  0.020
 U07  plan-2  C17  0.020
 U07  plan-2  H10  0.020
 U07  plan-2  H11  0.020
 U07  plan-2  H12  0.020
 U07  plan-2  H13  0.020
 U07  plan-2  H14  0.020
 U07  plan-3  C02  0.020
 U07  plan-3  C09  0.020
 U07  plan-3  C10  0.020
 U07  plan-3  O02  0.020

