# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 15:36:52 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
#
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
 P0T  P0T  (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol  ligand  53  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P0T
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
 P0T  C10  C  C     0   0.194  -1.9123   2.3602  -0.2056
 P0T  C11  C  CR6   0   0.329   0.0512   0.2896   1.7094
 P0T  C12  C  CR6   0   0.336  -0.1075  -1.1572  -0.1836
 P0T  C14  C  CH3   0  -0.734  -2.6769   3.2317   0.7474
 P0T  C03  C  CH1   0  -0.301  -2.4944   1.0076  -0.5359
 P0T  C04  C  CH1   0  -0.371  -2.2322  -0.0066   0.6038
 P0T  C05  C  CH2   0  -0.441  -3.9904   1.0615  -0.8428
 P0T  C06  C  CH2   0  -0.488  -4.5017  -0.2905  -1.3159
 P0T  C07  C  C1    0  -0.323  -3.0580  -1.2620   0.4458
 P0T  C08  C  CR6   0  -0.070  -0.7529  -0.3116   0.7341
 P0T  C09  C  C     0   0.100  -4.0687  -1.4113  -0.4155
 P0T  C15  C  CR6   0   0.163   2.0392  -0.7699   0.8438
 P0T  C16  C  CR16  0  -0.438   1.4247   0.0628   1.7653
 P0T  C17  C  CR16  0  -0.422   1.2618  -1.3860  -0.1284
 P0T  C18  C  CH2   0  -0.509   3.5265  -0.9848   0.8712
 P0T  C19  C  C2    0  -0.573  -0.7587   2.7559  -0.7387
 P0T  C20  C  CH2   0  -0.407   4.2554  -0.1556  -0.1876
 P0T  C21  C  CH2   0  -0.411   5.7627  -0.3747  -0.1693
 P0T  C22  C  CH2   0  -0.419   6.4990   0.4330  -1.2310
 P0T  C23  C  CH3   0  -0.662   8.0038   0.2012  -1.2145
 P0T  O02  O  OH1   0  -0.642  -0.7725  -1.7783  -1.1842
 P0T  H1   H  HCH3  0   0.241  -4.8253  -3.0585  -1.5577
 P0T  H2   H  HCH3  0   0.243  -4.4217  -3.4731   0.1131
 P0T  H3   H  HCH3  0   0.242  -5.8798  -2.5427  -0.2578
 P0T  H4   H  HCH3  0   0.247  -3.6223   3.5596   0.3106
 P0T  H5   H  HCH3  0   0.223  -2.9376   2.7080   1.6699
 P0T  H6   H  HCH3  0   0.248  -2.1097   4.1205   1.0196
 P0T  H7   H  HCH1  0   0.241  -1.9838   0.6377  -1.4319
 P0T  H8   H  HCH1  0   0.247  -2.5975   0.4447   1.5356
 P0T  H9   H  HCH2  0   0.232  -4.5436   1.3622   0.0519
 P0T  H10  H  HCH2  0   0.245  -4.1873   1.8219  -1.6020
 P0T  H11  H  HCH2  0   0.249  -5.5942  -0.2796  -1.3706
 P0T  H12  H  HCH2  0   0.247  -4.1618  -0.4959  -2.3377
 P0T  H13  H  H     0   0.258  -2.8032  -2.0823   1.1120
 P0T  H16  H  HCR6  0   0.241   2.0062   0.5470   2.5413
 P0T  H17  H  HCR6  0   0.240   1.7150  -2.0531  -0.8534
 P0T  H18  H  HCH2  0   0.234   3.9179  -0.7309   1.8598
 P0T  H19  H  HCH2  0   0.234   3.7495  -2.0435   0.7092
 P0T  H20  H  H     0   0.226  -0.3171   3.7149  -0.4951
 P0T  H21  H  H     0   0.228  -0.2099   2.1300  -1.4314
 P0T  H22  H  HCH2  0   0.218   3.8615  -0.4072  -1.1776
 P0T  H23  H  HCH2  0   0.219   4.0343   0.9047  -0.0291
 P0T  H24  H  HCH2  0   0.209   6.1560  -0.1169   0.8202
 P0T  H25  H  HCH2  0   0.209   5.9764  -1.4398  -0.3129
 P0T  H26  H  HCH2  0   0.211   6.1020   0.1773  -2.2183
 P0T  H27  H  HCH2  0   0.211   6.2897   1.4973  -1.0864
 P0T  H28  H  HCH3  0   0.226   8.5076   0.7913  -1.9809
 P0T  H29  H  HCH3  0   0.216   8.4366   0.4734  -0.2499
 P0T  H30  H  HCH3  0   0.216   8.2427  -0.8482  -1.3973
 P0T  H31  H  HOH1  0   0.465  -1.3934   1.1611   2.6393
 P0T  H32  H  HOH1  0   0.471  -1.7268  -1.7853  -1.0090
 P0T  O01  O  OH1   0  -0.633  -0.4325   1.1284   2.6527
 P0T  C13  C  CH3   0  -0.714  -4.8320  -2.6933  -0.5279

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
 P0T  C13  C09  single    1.496  0.020  1.496
 P0T  C23  C22  single    1.523  0.020  1.523
 P0T  C22  C21  single    1.524  0.020  1.524
 P0T  C09  C06  single    1.502  0.020  1.502
 P0T  C09  C07  double    1.336  0.020  1.336
 P0T  O01  C11  single    1.352  0.020  1.352
 P0T  C06  C05  single    1.521  0.020  1.521
 P0T  C07  C04  single    1.511  0.020  1.511
 P0T  C21  C20  single    1.523  0.020  1.523
 P0T  C20  C18  single    1.530  0.020  1.530
 P0T  C16  C11  aromatic  1.393  0.020  1.393
 P0T  C16  C15  aromatic  1.386  0.020  1.386
 P0T  C11  C08  aromatic  1.400  0.020  1.400
 P0T  C18  C15  single    1.503  0.020  1.503
 P0T  C15  C17  aromatic  1.389  0.020  1.389
 P0T  C08  C04  single    1.516  0.020  1.516
 P0T  C08  C12  aromatic  1.405  0.020  1.405
 P0T  C04  C03  single    1.548  0.020  1.548
 P0T  C17  C12  aromatic  1.389  0.020  1.389
 P0T  C05  C03  single    1.528  0.020  1.528
 P0T  C12  O02  single    1.352  0.020  1.352
 P0T  C03  C10  single    1.509  0.020  1.509
 P0T  C10  C19  double    1.331  0.020  1.331
 P0T  C10  C14  single    1.501  0.020  1.501
 P0T  C13  H1   single    0.970  0.020  1.090
 P0T  C13  H2   single    0.970  0.020  1.090
 P0T  C13  H3   single    0.970  0.020  1.090
 P0T  C14  H4   single    0.970  0.020  1.090
 P0T  C14  H5   single    0.970  0.020  1.090
 P0T  C14  H6   single    0.970  0.020  1.090
 P0T  C03  H7   single    0.970  0.020  1.090
 P0T  C04  H8   single    0.970  0.020  1.090
 P0T  C05  H9   single    0.970  0.020  1.090
 P0T  C05  H10  single    0.970  0.020  1.090
 P0T  C06  H11  single    0.970  0.020  1.090
 P0T  C06  H12  single    0.970  0.020  1.090
 P0T  C07  H13  single    0.930  0.020  1.080
 P0T  C16  H16  single    0.930  0.020  1.080
 P0T  C17  H17  single    0.930  0.020  1.080
 P0T  C18  H18  single    0.970  0.020  1.090
 P0T  C18  H19  single    0.970  0.020  1.090
 P0T  C19  H20  single    0.930  0.020  1.080
 P0T  C19  H21  single    0.930  0.020  1.080
 P0T  C20  H22  single    0.970  0.020  1.090
 P0T  C20  H23  single    0.970  0.020  1.090
 P0T  C21  H24  single    0.970  0.020  1.090
 P0T  C21  H25  single    0.970  0.020  1.090
 P0T  C22  H26  single    0.970  0.020  1.090
 P0T  C22  H27  single    0.970  0.020  1.090
 P0T  C23  H28  single    0.970  0.020  1.090
 P0T  C23  H29  single    0.970  0.020  1.090
 P0T  C23  H30  single    0.970  0.020  1.090
 P0T  O01  H31  single    0.850  0.020  0.980
 P0T  O02  H32  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
 P0T  C19  C10  C03  120.87  3.000
 P0T  C19  C10  C14  121.55  3.000
 P0T  C03  C10  C14  117.58  3.000
 P0T  O01  C11  C16  115.20  3.000
 P0T  C16  C11  C08  121.63  3.000
 P0T  O01  C11  C08  123.18  3.000
 P0T  O02  C12  C17  116.00  3.000
 P0T  O02  C12  C08  122.26  3.000
 P0T  C17  C12  C08  121.73  3.000
 P0T  H6   C14  H5   107.72  3.000
 P0T  H6   C14  H4   107.81  3.000
 P0T  H5   C14  H4   105.98  3.000
 P0T  H6   C14  C10  111.56  3.000
 P0T  H5   C14  C10  112.30  3.000
 P0T  H4   C14  C10  111.19  3.000
 P0T  H7   C03  C05  107.69  3.000
 P0T  H7   C03  C04  107.57  3.000
 P0T  C05  C03  C04  109.68  3.000
 P0T  H7   C03  C10  107.57  3.000
 P0T  C05  C03  C10  112.95  3.000
 P0T  C04  C03  C10  111.15  3.000
 P0T  H8   C04  C08  109.54  3.000
 P0T  H8   C04  C07  104.39  3.000
 P0T  C08  C04  C07  112.03  3.000
 P0T  H8   C04  C03  107.40  3.000
 P0T  C08  C04  C03  111.12  3.000
 P0T  C07  C04  C03  112.01  3.000
 P0T  H10  C05  H9   106.61  3.000
 P0T  H10  C05  C06  110.00  3.000
 P0T  H9   C05  C06  109.19  3.000
 P0T  H10  C05  C03  109.92  3.000
 P0T  H9   C05  C03  109.91  3.000
 P0T  C06  C05  C03  111.12  3.000
 P0T  H12  C06  H11  105.37  3.000
 P0T  H12  C06  C09  109.24  3.000
 P0T  H11  C06  C09  108.99  3.000
 P0T  H12  C06  C05  110.63  3.000
 P0T  H11  C06  C05  110.03  3.000
 P0T  C09  C06  C05  112.34  3.000
 P0T  H13  C07  C09  119.21  3.000
 P0T  H13  C07  C04  115.77  3.000
 P0T  C09  C07  C04  125.00  3.000
 P0T  C04  C08  C12  120.88  3.000
 P0T  C12  C08  C11  116.73  3.000
 P0T  C04  C08  C11  122.28  3.000
 P0T  C07  C09  C06  121.42  3.000
 P0T  C07  C09  C13  122.01  3.000
 P0T  C06  C09  C13  116.57  3.000
 P0T  C18  C15  C17  120.21  3.000
 P0T  C17  C15  C16  118.93  3.000
 P0T  C18  C15  C16  120.84  3.000
 P0T  H16  C16  C15  120.44  3.000
 P0T  H16  C16  C11  119.01  3.000
 P0T  C15  C16  C11  120.55  3.000
 P0T  H17  C17  C15  120.46  3.000
 P0T  H17  C17  C12  119.12  3.000
 P0T  C15  C17  C12  120.42  3.000
 P0T  H19  C18  H18  106.60  3.000
 P0T  H19  C18  C20  108.96  3.000
 P0T  H18  C18  C20  109.23  3.000
 P0T  H19  C18  C15  109.72  3.000
 P0T  H18  C18  C15  109.73  3.000
 P0T  C20  C18  C15  112.42  3.000
 P0T  H21  C19  H20  116.67  3.000
 P0T  H21  C19  C10  121.57  3.000
 P0T  H20  C19  C10  121.76  3.000
 P0T  H23  C20  H22  106.31  3.000
 P0T  H23  C20  C21  109.72  3.000
 P0T  H22  C20  C21  109.50  3.000
 P0T  H23  C20  C18  109.19  3.000
 P0T  H22  C20  C18  109.26  3.000
 P0T  C21  C20  C18  112.66  3.000
 P0T  H25  C21  H24  106.08  3.000
 P0T  H25  C21  C22  109.25  3.000
 P0T  H24  C21  C22  109.34  3.000
 P0T  H25  C21  C20  109.34  3.000
 P0T  H24  C21  C20  109.40  3.000
 P0T  C22  C21  C20  113.18  3.000
 P0T  H27  C22  H26  106.09  3.000
 P0T  H27  C22  C23  109.61  3.000
 P0T  H26  C22  C23  109.44  3.000
 P0T  H27  C22  C21  109.33  3.000
 P0T  H26  C22  C21  109.23  3.000
 P0T  C23  C22  C21  112.91  3.000
 P0T  H30  C23  H29  107.51  3.000
 P0T  H30  C23  H28  107.54  3.000
 P0T  H29  C23  H28  107.63  3.000
 P0T  H30  C23  C22  111.15  3.000
 P0T  H29  C23  C22  111.31  3.000
 P0T  H28  C23  C22  111.50  3.000
 P0T  H32  O02  C12  110.69  3.000
 P0T  H31  O01  C11  111.65  3.000
 P0T  H3   C13  H2   108.32  3.000
 P0T  H3   C13  H1   106.56  3.000
 P0T  H2   C13  H1   108.24  3.000
 P0T  H3   C13  C09  110.65  3.000
 P0T  H2   C13  C09  112.14  3.000
 P0T  H1   C13  C09  110.73  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
 P0T  CONST_01  C17  C15  C16  C11     0.00   0.0  0
 P0T  CONST_02  C17  C12  C08  C11     0.00   0.0  0
 P0T  CONST_03  C16  C11  C08  C12     0.00   0.0  0
 P0T  CONST_04  C16  C15  C17  C12     0.00   0.0  0
 P0T  CONST_05  C15  C16  C11  C08     0.00   0.0  0
 P0T  CONST_06  C15  C17  C12  C08     0.00   0.0  0
 P0T  CONST_07  C16  C11  C08  C04   180.00   0.0  0
 P0T  CONST_08  C17  C12  C08  C04   180.00   0.0  0
 P0T  CONST_09  C18  C15  C16  C11   180.00   0.0  0
 P0T  CONST_10  O02  C12  C08  C11   180.00   0.0  0
 P0T  CONST_11  O01  C11  C08  C12   180.00   0.0  0
 P0T  CONST_12  C18  C15  C17  C12   180.00   0.0  0
 P0T  CONST_13  O01  C11  C08  C04     0.00   0.0  0
 P0T  CONST_14  O02  C12  C08  C04     0.00   0.0  0
 P0T  CONST_15  O01  C11  C16  C15   180.00   0.0  0
 P0T  CONST_16  O02  C12  C17  C15   180.00   0.0  0
 P0T  CONST_17  H16  C16  C11  C08   180.00   0.0  0
 P0T  CONST_18  H17  C17  C12  C08   180.00   0.0  0
 P0T  Var_01    C09  C06  C05  C03    49.00  30.0  1
 P0T  Var_02    C06  C09  C07  C04    -1.21  30.0  1
 P0T  Var_03    C07  C09  C06  C05   -17.65  30.0  1
 P0T  Var_04    C20  C18  C15  C16  -100.92  30.0  2
 P0T  Var_05    H1   C13  C09  C06    55.62  30.0  3
 P0T  Var_06    C21  C20  C18  C15  -179.71  30.0  2
 P0T  Var_07    H20  C19  C10  C03  -178.66   0.0  2
 P0T  Var_08    H4   C14  C10  C03   -67.24  30.0  3
 P0T  Var_09    C22  C21  C20  C18   179.29  30.0  1
 P0T  Var_10    C23  C22  C21  C20  -179.55  30.0  1
 P0T  Var_11    H28  C23  C22  C21  -179.87  30.0  3

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
 P0T  chir_01  C03  C04  C05  C10  negativ
 P0T  chir_02  C04  C03  C08  C07  positiv

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
 P0T  plan-1  C11  0.020
 P0T  plan-1  C12  0.020
 P0T  plan-1  C04  0.020
 P0T  plan-1  C08  0.020
 P0T  plan-1  C15  0.020
 P0T  plan-1  C16  0.020
 P0T  plan-1  C17  0.020
 P0T  plan-1  C18  0.020
 P0T  plan-1  O02  0.020
 P0T  plan-1  H16  0.020
 P0T  plan-1  H17  0.020
 P0T  plan-1  O01  0.020
 P0T  plan-2  C10  0.020
 P0T  plan-2  C14  0.020
 P0T  plan-2  C03  0.020
 P0T  plan-2  C19  0.020
 P0T  plan-2  H20  0.020
 P0T  plan-2  H21  0.020

