# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:33:21 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@]1(CCN[C@H]2CCCC[C@H]12)c3ccccc3
#
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
 1U7  1U7  (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol  ligand  38  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1U7
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
 1U7  C01  C  CH1   0  -0.066  -2.2836  -0.3607  -0.0067
 1U7  C02  C  CH2   0  -0.435  -3.3305   0.6921   0.3414
 1U7  C03  C  CH2   0  -0.433  -3.2233   1.9182  -0.5576
 1U7  C04  C  CH2   0  -0.430  -1.8200   2.5111  -0.5125
 1U7  C05  C  CH2   0  -0.418  -0.7714   1.4632  -0.8701
 1U7  C06  C  CH1   0  -0.227  -0.8731   0.2491   0.0527
 1U7  C07  C  CT    0   0.179   0.2116  -0.8153  -0.2162
 1U7  O08  O  OH1   0  -0.674   0.0556  -1.2181  -1.5616
 1U7  C09  C  CR6   0   0.124   1.5962  -0.2204   0.0194
 1U7  C10  C  CR16  0  -0.313   1.9885   0.1768   1.2988
 1U7  C11  C  CR16  0  -0.242   3.2387   0.7326   1.5260
 1U7  C12  C  CR16  0  -0.273   4.1294   0.9058   0.4739
 1U7  C13  C  CR16  0  -0.238   3.7506   0.5198  -0.8028
 1U7  C14  C  CR16  0  -0.321   2.4958  -0.0356  -1.0270
 1U7  C15  C  CH2   0  -0.465  -0.0185  -2.0219   0.7077
 1U7  C16  C  CH2   0  -0.312  -1.4477  -2.5435   0.5997
 1U7  N17  N  NH1   0  -0.582  -2.4525  -1.5252   0.8499
 1U7  H1   H  HCH1  0   0.213  -2.4688  -0.6926  -1.0367
 1U7  H2   H  HCH2  0   0.228  -4.3267   0.2478   0.2704
 1U7  H3   H  HCH2  0   0.207  -3.1949   0.9979   1.3867
 1U7  H4   H  HCH2  0   0.210  -3.4610   1.6337  -1.5883
 1U7  H5   H  HCH2  0   0.228  -3.9639   2.6658  -0.2633
 1U7  H6   H  HCH2  0   0.226  -1.7466   3.3625  -1.1937
 1U7  H7   H  HCH2  0   0.209  -1.6207   2.8980   0.4931
 1U7  H8   H  HCH2  0   0.214  -0.9178   1.1511  -1.9089
 1U7  H9   H  HCH2  0   0.232   0.2292   1.8982  -0.8125
 1U7  H10  H  HCH1  0   0.218  -0.7206   0.5988   1.0841
 1U7  H11  H  HOH1  0   0.447   0.5845  -2.0096  -1.7099
 1U7  H12  H  HCR6  0   0.244   1.3129   0.0606   2.1377
 1U7  H13  H  HCR6  0   0.253   3.5184   1.0303   2.5285
 1U7  H14  H  HCR6  0   0.252   5.1050   1.3406   0.6497
 1U7  H15  H  HCR6  0   0.251   4.4308   0.6530  -1.6345
 1U7  H16  H  HCR6  0   0.243   2.2183  -0.3123  -2.0349
 1U7  H17  H  HCH2  0   0.236   0.7002  -2.8128   0.4635
 1U7  H18  H  HCH2  0   0.231   0.1783  -1.7420   1.7456
 1U7  H19  H  HCH2  0   0.217  -1.6203  -2.9596  -0.3968
 1U7  H20  H  HCH2  0   0.236  -1.5938  -3.3632   1.3062
 1U7  H21  H  HNH1  0   0.330  -2.3825  -1.2268   1.8181

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
 1U7  C04  C03  single    1.524  0.020  1.524
 1U7  C04  C05  single    1.525  0.020  1.525
 1U7  C03  C02  single    1.524  0.020  1.524
 1U7  C02  C01  single    1.525  0.020  1.525
 1U7  C11  C10  aromatic  1.387  0.020  1.387
 1U7  C11  C12  aromatic  1.389  0.020  1.389
 1U7  C05  C06  single    1.528  0.020  1.528
 1U7  C10  C09  aromatic  1.396  0.020  1.396
 1U7  C06  C01  single    1.538  0.020  1.538
 1U7  C06  C07  single    1.543  0.020  1.543
 1U7  C12  C13  aromatic  1.387  0.020  1.387
 1U7  C01  N17  single    1.456  0.020  1.456
 1U7  N17  C16  single    1.452  0.020  1.452
 1U7  C09  C07  single    1.525  0.020  1.525
 1U7  C09  C14  aromatic  1.392  0.020  1.392
 1U7  C13  C14  aromatic  1.390  0.020  1.390
 1U7  C07  C15  single    1.537  0.020  1.537
 1U7  C07  O08  single    1.413  0.020  1.413
 1U7  C15  C16  single    1.525  0.020  1.525
 1U7  C01  H1   single    0.970  0.020  1.090
 1U7  C02  H2   single    0.970  0.020  1.090
 1U7  C02  H3   single    0.970  0.020  1.090
 1U7  C03  H4   single    0.970  0.020  1.090
 1U7  C03  H5   single    0.970  0.020  1.090
 1U7  C04  H6   single    0.970  0.020  1.090
 1U7  C04  H7   single    0.970  0.020  1.090
 1U7  C05  H8   single    0.970  0.020  1.090
 1U7  C05  H9   single    0.970  0.020  1.090
 1U7  C06  H10  single    0.970  0.020  1.090
 1U7  O08  H11  single    0.850  0.020  0.980
 1U7  C10  H12  single    0.930  0.020  1.080
 1U7  C11  H13  single    0.930  0.020  1.080
 1U7  C12  H14  single    0.930  0.020  1.080
 1U7  C13  H15  single    0.930  0.020  1.080
 1U7  C14  H16  single    0.930  0.020  1.080
 1U7  C15  H17  single    0.970  0.020  1.090
 1U7  C15  H18  single    0.970  0.020  1.090
 1U7  C16  H19  single    0.970  0.020  1.090
 1U7  C16  H20  single    0.970  0.020  1.090
 1U7  N17  H21  single    0.890  0.020  1.040

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
 1U7  H1   C01  N17  106.90  3.000
 1U7  H1   C01  C06  108.12  3.000
 1U7  N17  C01  C06  113.64  3.000
 1U7  H1   C01  C02  107.88  3.000
 1U7  N17  C01  C02  109.77  3.000
 1U7  C06  C01  C02  110.31  3.000
 1U7  H3   C02  H2   106.72  3.000
 1U7  H3   C02  C03  109.20  3.000
 1U7  H2   C02  C03  110.66  3.000
 1U7  H3   C02  C01  108.96  3.000
 1U7  H2   C02  C01  109.28  3.000
 1U7  C03  C02  C01  111.86  3.000
 1U7  H5   C03  H4   106.50  3.000
 1U7  H5   C03  C04  110.48  3.000
 1U7  H4   C03  C04  109.19  3.000
 1U7  H5   C03  C02  110.12  3.000
 1U7  H4   C03  C02  109.32  3.000
 1U7  C04  C03  C02  111.12  3.000
 1U7  H7   C04  H6   106.54  3.000
 1U7  H7   C04  C05  109.44  3.000
 1U7  H6   C04  C05  110.06  3.000
 1U7  H7   C04  C03  109.39  3.000
 1U7  H6   C04  C03  110.27  3.000
 1U7  C05  C04  C03  111.03  3.000
 1U7  H9   C05  H8   106.62  3.000
 1U7  H9   C05  C06  110.20  3.000
 1U7  H8   C05  C06  109.74  3.000
 1U7  H9   C05  C04  110.11  3.000
 1U7  H8   C05  C04  109.06  3.000
 1U7  C06  C05  C04  111.01  3.000
 1U7  H10  C06  C07  106.58  3.000
 1U7  H10  C06  C05  107.73  3.000
 1U7  C07  C06  C05  113.32  3.000
 1U7  H10  C06  C01  106.83  3.000
 1U7  C07  C06  C01  111.37  3.000
 1U7  C05  C06  C01  110.65  3.000
 1U7  C15  C07  C09  110.44  3.000
 1U7  C15  C07  O08  109.39  3.000
 1U7  C09  C07  O08  111.01  3.000
 1U7  O08  C07  C06  106.55  3.000
 1U7  C15  C07  C06  109.35  3.000
 1U7  C09  C07  C06  110.01  3.000
 1U7  H11  O08  C07  108.67  3.000
 1U7  C14  C09  C10  118.00  3.000
 1U7  C14  C09  C07  121.48  3.000
 1U7  C10  C09  C07  120.51  3.000
 1U7  H12  C10  C11  118.57  3.000
 1U7  H12  C10  C09  120.27  3.000
 1U7  C11  C10  C09  121.16  3.000
 1U7  H13  C11  C12  120.09  3.000
 1U7  H13  C11  C10  119.66  3.000
 1U7  C12  C11  C10  120.25  3.000
 1U7  H14  C12  C13  120.51  3.000
 1U7  H14  C12  C11  120.32  3.000
 1U7  C13  C12  C11  119.17  3.000
 1U7  H15  C13  C14  119.49  3.000
 1U7  H15  C13  C12  120.09  3.000
 1U7  C14  C13  C12  120.42  3.000
 1U7  H16  C14  C13  118.95  3.000
 1U7  H16  C14  C09  120.05  3.000
 1U7  C13  C14  C09  121.00  3.000
 1U7  H18  C15  H17  106.16  3.000
 1U7  H18  C15  C16  108.88  3.000
 1U7  H17  C15  C16  110.60  3.000
 1U7  H18  C15  C07  110.05  3.000
 1U7  H17  C15  C07  109.53  3.000
 1U7  C16  C15  C07  111.48  3.000
 1U7  H20  C16  H19  106.43  3.000
 1U7  H20  C16  N17  108.80  3.000
 1U7  H19  C16  N17  108.34  3.000
 1U7  H20  C16  C15  109.65  3.000
 1U7  H19  C16  C15  110.03  3.000
 1U7  N17  C16  C15  113.35  3.000
 1U7  H21  N17  C16  108.82  3.000
 1U7  H21  N17  C01  108.54  3.000
 1U7  C16  N17  C01  112.29  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
 1U7  CONST_01  C12  C11  C10  C09    0.00   0.0  0
 1U7  CONST_02  C12  C13  C14  C09    0.00   0.0  0
 1U7  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 1U7  CONST_04  C13  C14  C09  C10    0.00   0.0  0
 1U7  CONST_05  C14  C09  C10  C11    0.00   0.0  0
 1U7  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 1U7  CONST_07  C11  C10  C09  C07  180.00   0.0  0
 1U7  CONST_08  C13  C14  C09  C07  180.00   0.0  0
 1U7  CONST_09  H12  C10  C09  C07    0.00   0.0  0
 1U7  CONST_10  H16  C14  C09  C07    0.00   0.0  0
 1U7  CONST_11  H13  C11  C10  C09  180.00   0.0  0
 1U7  CONST_12  H15  C13  C14  C09  180.00   0.0  0
 1U7  CONST_13  H14  C12  C11  C10  180.00   0.0  0
 1U7  Var_01    C04  C03  C02  C01  -55.45  30.0  1
 1U7  Var_02    C15  C16  N17  C01   54.69  30.0  1
 1U7  Var_03    C05  C04  C03  C02   55.32  30.0  1
 1U7  Var_04    C06  C05  C04  C03  -56.49  30.0  1
 1U7  Var_05    N17  C16  C15  C07  -55.13  30.0  1

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
 1U7  chir_01  C01  C02  C06  N17  negativ
 1U7  chir_02  C06  C05  C01  C07  negativ
 1U7  chir_03  C07  C15  C09  C06  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
 1U7  plan-1  C07  0.020
 1U7  plan-1  C09  0.020
 1U7  plan-1  C10  0.020
 1U7  plan-1  C11  0.020
 1U7  plan-1  C12  0.020
 1U7  plan-1  C13  0.020
 1U7  plan-1  C14  0.020
 1U7  plan-1  H12  0.020
 1U7  plan-1  H13  0.020
 1U7  plan-1  H14  0.020
 1U7  plan-1  H15  0.020
 1U7  plan-1  H16  0.020

