# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:02:06 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cc(Br)c(c2ccc(O)cc2)c(c1)c3cocc3
#
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
 0L8  0L8  2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol  ligand  34  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0L8
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
 0L8  C1   C   CR6   0   0.078  -3.0915   0.5217  -0.1960
 0L8  C2   C   CR16  0  -0.283  -2.6410  -0.7900  -0.1678
 0L8  C3   C   CR6   0  -0.159  -1.2789  -1.0474  -0.1217
 0L8  C4   C   CR6   0   0.120  -0.3246  -0.0324  -0.0944
 0L8  C5   C   CR6   0   0.103  -0.7911   1.2939  -0.1192
 0L8  C6   C   CR16  0  -0.355  -2.1595   1.5503  -0.1717
 0L8  C7   C   CR6   0  -0.045   1.1245  -0.3198  -0.0077
 0L8  C8   C   CR16  0  -0.253   1.8166  -0.8678  -1.0824
 0L8  C9   C   CR16  0  -0.378   3.1824  -1.0924  -1.0147
 0L8  C10  C   CR6   0   0.348   3.8837  -0.7731   0.1457
 0L8  C11  C   CR16  0  -0.326   3.2002  -0.2302   1.2315
 0L8  C12  C   CR16  0  -0.248   1.8373  -0.0057   1.1461
 0L8  C13  C   CR5   0  -0.043   0.1324   2.4356  -0.0846
 0L8  O14  O   OH1   0  -0.631   5.2109  -0.9676   0.2698
 0L8  BR1  BR  BR    0  -0.045  -0.7378  -2.8582  -0.0236
 0L8  C16  C   CH2   0  -0.201  -4.5639   0.8104  -0.2976
 0L8  O17  O   OH1   0  -0.665  -4.8770   1.9291   0.4954
 0L8  C14  C   CR15  0  -0.381   1.3587   2.6383  -0.8032
 0L8  C17  C   CR15  0  -0.031  -0.0528   3.5732   0.6353
 0L8  C15  C   CR15  0   0.010   1.7969   3.8690  -0.4626
 0L8  O1   O   O     0  -0.394   0.9486   4.4435   0.4173
 0L8  H1   H   HCR6  0   0.276  -3.3540  -1.6047  -0.1744
 0L8  H2   H   HCR6  0   0.252  -2.4958   2.5780  -0.2184
 0L8  H3   H   HCR6  0   0.257   1.2907  -1.1133  -1.9968
 0L8  H4   H   HCR6  0   0.271   3.6996  -1.5144  -1.8689
 0L8  H5   H   HCR6  0   0.263   3.7390   0.0211   2.1366
 0L8  H6   H   HCR6  0   0.251   1.3216   0.4277   1.9939
 0L8  H7   H   HOH1  0   0.475   5.5781  -1.3225  -0.5476
 0L8  H8   H   HCH2  0   0.226  -4.8108   0.9875  -1.3523
 0L8  H9   H   HCH2  0   0.216  -5.1266  -0.0805   0.0084
 0L8  H10  H   HOH1  0   0.461  -5.7710   2.2085   0.2784
 0L8  H11  H   HCR5  0   0.264   1.8394   1.9600  -1.4882
 0L8  H12  H   HCR5  0   0.285  -0.8176   3.8735   1.3344
 0L8  H13  H   HCR5  0   0.283   2.6589   4.4465  -0.7550

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
 0L8  C16  O17  single    1.407  0.020  1.407
 0L8  C16  C1   single    1.504  0.020  1.504
 0L8  C1   C2   aromatic  1.387  0.020  1.387
 0L8  C1   C6   aromatic  1.388  0.020  1.388
 0L8  C2   C3   aromatic  1.387  0.020  1.387
 0L8  C6   C5   aromatic  1.393  0.020  1.393
 0L8  C3   BR1  single    1.892  0.020  1.892
 0L8  C3   C4   aromatic  1.393  0.020  1.393
 0L8  C5   C13  single    1.469  0.020  1.469
 0L8  C5   C4   aromatic  1.406  0.020  1.406
 0L8  C13  C17  aromatic  1.359  0.020  1.359
 0L8  C13  C14  aromatic  1.436  0.020  1.436
 0L8  C4   C7   single    1.480  0.020  1.480
 0L8  C17  O1   aromatic  1.345  0.020  1.345
 0L8  C14  C15  aromatic  1.350  0.020  1.350
 0L8  O1   C15  aromatic  1.351  0.020  1.351
 0L8  C7   C8   aromatic  1.391  0.020  1.391
 0L8  C7   C12  aromatic  1.392  0.020  1.392
 0L8  C8   C9   aromatic  1.386  0.020  1.386
 0L8  C12  C11  aromatic  1.384  0.020  1.384
 0L8  C9   C10  aromatic  1.393  0.020  1.393
 0L8  C11  C10  aromatic  1.393  0.020  1.393
 0L8  C10  O14  single    1.347  0.020  1.347
 0L8  C2   H1   single    0.930  0.020  1.080
 0L8  C6   H2   single    0.930  0.020  1.080
 0L8  C8   H3   single    0.930  0.020  1.080
 0L8  C9   H4   single    0.930  0.020  1.080
 0L8  C11  H5   single    0.930  0.020  1.080
 0L8  C12  H6   single    0.930  0.020  1.080
 0L8  O14  H7   single    0.850  0.020  0.980
 0L8  C16  H8   single    0.970  0.020  1.090
 0L8  C16  H9   single    0.970  0.020  1.090
 0L8  O17  H10  single    0.850  0.020  0.980
 0L8  C14  H11  single    0.930  0.020  1.080
 0L8  C17  H12  single    0.930  0.020  1.080
 0L8  C15  H13  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
 0L8  C16  C1   C6   121.08  3.000
 0L8  C6   C1   C2   118.83  3.000
 0L8  C16  C1   C2   120.06  3.000
 0L8  H1   C2   C3   120.49  3.000
 0L8  H1   C2   C1   119.83  3.000
 0L8  C3   C2   C1   119.68  3.000
 0L8  BR1  C3   C4   120.01  3.000
 0L8  C4   C3   C2   122.55  3.000
 0L8  BR1  C3   C2   117.39  3.000
 0L8  C7   C4   C5   120.60  3.000
 0L8  C7   C4   C3   122.02  3.000
 0L8  C5   C4   C3   117.36  3.000
 0L8  C13  C5   C6   118.39  3.000
 0L8  C13  C5   C4   121.61  3.000
 0L8  C6   C5   C4   120.00  3.000
 0L8  H2   C6   C5   118.79  3.000
 0L8  H2   C6   C1   119.61  3.000
 0L8  C5   C6   C1   121.58  3.000
 0L8  C12  C7   C8   118.33  3.000
 0L8  C12  C7   C4   120.41  3.000
 0L8  C8   C7   C4   121.23  3.000
 0L8  H3   C8   C9   118.89  3.000
 0L8  H3   C8   C7   120.01  3.000
 0L8  C9   C8   C7   121.10  3.000
 0L8  H4   C9   C10  120.36  3.000
 0L8  H4   C9   C8   119.66  3.000
 0L8  C10  C9   C8   119.99  3.000
 0L8  O14  C10  C11  117.89  3.000
 0L8  O14  C10  C9   122.67  3.000
 0L8  C11  C10  C9   119.44  3.000
 0L8  H5   C11  C12  120.26  3.000
 0L8  H5   C11  C10  119.85  3.000
 0L8  C12  C11  C10  119.89  3.000
 0L8  H6   C12  C11  119.05  3.000
 0L8  H6   C12  C7   119.69  3.000
 0L8  C11  C12  C7   121.25  3.000
 0L8  C17  C13  C14  105.27  3.000
 0L8  C14  C13  C5   129.42  3.000
 0L8  C17  C13  C5   125.27  3.000
 0L8  H7   O14  C10  110.50  3.000
 0L8  H9   C16  H8   106.48  3.000
 0L8  H9   C16  O17  111.99  3.000
 0L8  H8   C16  O17  111.30  3.000
 0L8  H9   C16  C1   109.11  3.000
 0L8  H8   C16  C1   108.43  3.000
 0L8  O17  C16  C1   109.42  3.000
 0L8  H10  O17  C16  108.11  3.000
 0L8  H11  C14  C15  126.13  3.000
 0L8  H11  C14  C13  127.63  3.000
 0L8  C15  C14  C13  106.24  3.000
 0L8  H12  C17  O1   116.93  3.000
 0L8  H12  C17  C13  132.30  3.000
 0L8  O1   C17  C13  110.76  3.000
 0L8  H13  C15  O1   116.81  3.000
 0L8  H13  C15  C14  132.80  3.000
 0L8  O1   C15  C14  110.38  3.000
 0L8  C15  O1   C17  107.34  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
 0L8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 0L8  CONST_02  C13  C5   C6   C1   180.00   0.0  0
 0L8  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 0L8  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 0L8  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 0L8  CONST_06  C7   C4   C3   C2   180.00   0.0  0
 0L8  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 0L8  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 0L8  CONST_09  C13  C5   C4   C3   180.00   0.0  0
 0L8  CONST_14  C9   C8   C7   C4   180.00   0.0  0
 0L8  CONST_15  C11  C12  C7   C4   180.00   0.0  0
 0L8  CONST_16  O1   C17  C13  C5   180.00   0.0  0
 0L8  CONST_17  C15  C14  C13  C5   180.00   0.0  0
 0L8  CONST_22  C7   C4   C5   C6   180.00   0.0  0
 0L8  CONST_23  C13  C5   C4   C7     0.00   0.0  0
 0L8  CONST_24  C10  C9   C8   C7     0.00   0.0  0
 0L8  CONST_25  C10  C11  C12  C7     0.00   0.0  0
 0L8  CONST_26  C11  C12  C7   C8     0.00   0.0  0
 0L8  CONST_27  C11  C10  C9   C8     0.00   0.0  0
 0L8  CONST_28  C12  C7   C8   C9     0.00   0.0  0
 0L8  CONST_29  C12  C11  C10  C9     0.00   0.0  0
 0L8  CONST_30  C15  O1   C17  C13    0.00   0.0  0
 0L8  CONST_31  O1   C15  C14  C13    0.00   0.0  0
 0L8  CONST_32  O1   C17  C13  C14    0.00   0.0  0
 0L8  CONST_33  C17  O1   C15  C14    0.00   0.0  0
 0L8  CONST_34  C15  C14  C13  C17    0.00   0.0  0
 0L8  CONST_35  BR1  C3   C2   C1   180.00   0.0  0
 0L8  CONST_36  C16  C1   C2   C3   180.00   0.0  0
 0L8  CONST_37  C16  C1   C6   C5   180.00   0.0  0
 0L8  CONST_38  BR1  C3   C4   C5   180.00   0.0  0
 0L8  CONST_39  BR1  C3   C4   C7     0.00   0.0  0
 0L8  CONST_40  O14  C10  C9   C8   180.00   0.0  0
 0L8  CONST_41  O14  C10  C11  C12  180.00   0.0  0
 0L8  CONST_42  H2   C6   C1   C2   180.00   0.0  0
 0L8  CONST_43  H1   C2   C3   C4   180.00   0.0  0
 0L8  CONST_44  H3   C8   C7   C4     0.00   0.0  0
 0L8  CONST_45  H6   C12  C7   C4     0.00   0.0  0
 0L8  CONST_46  H12  C17  C13  C5     0.00   0.0  0
 0L8  CONST_47  H11  C14  C13  C5     0.00   0.0  0
 0L8  CONST_48  H4   C9   C8   C7   180.00   0.0  0
 0L8  CONST_49  H5   C11  C12  C7   180.00   0.0  0
 0L8  CONST_50  H13  C15  C14  C13  180.00   0.0  0
 0L8  Var_01    O17  C16  C1   C2   142.36  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
 0L8  plan-1  C5   0.020
 0L8  plan-1  C13  0.020
 0L8  plan-1  C14  0.020
 0L8  plan-1  C17  0.020
 0L8  plan-1  C15  0.020
 0L8  plan-1  O1   0.020
 0L8  plan-1  H11  0.020
 0L8  plan-1  H12  0.020
 0L8  plan-1  H13  0.020
 0L8  plan-2  C1   0.020
 0L8  plan-2  C2   0.020
 0L8  plan-2  C3   0.020
 0L8  plan-2  C4   0.020
 0L8  plan-2  C5   0.020
 0L8  plan-2  C6   0.020
 0L8  plan-2  C7   0.020
 0L8  plan-2  C13  0.020
 0L8  plan-2  BR1  0.020
 0L8  plan-2  C16  0.020
 0L8  plan-2  H1   0.020
 0L8  plan-2  H2   0.020
 0L8  plan-3  C4   0.020
 0L8  plan-3  C7   0.020
 0L8  plan-3  C8   0.020
 0L8  plan-3  C9   0.020
 0L8  plan-3  C10  0.020
 0L8  plan-3  C11  0.020
 0L8  plan-3  C12  0.020
 0L8  plan-3  O14  0.020
 0L8  plan-3  H3   0.020
 0L8  plan-3  H4   0.020
 0L8  plan-3  H5   0.020
 0L8  plan-3  H6   0.020

