# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:11:21 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(C)c1O)c2ccc(cc2)N3CCOCC3
#
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
 31L  31L  3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol  ligand  43  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_31L
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
 31L  C10  C  CR6   0   0.117   1.7856   0.2389   0.0300
 31L  C11  C  CR16  0  -0.391   2.4534   1.4319  -0.2252
 31L  C12  C  CR6   0   0.063   0.3126   0.1803   0.0538
 31L  C14  C  CR16  0  -0.321  -1.8365   1.2010   0.5443
 31L  C15  C  CR6   0   0.361  -2.5367   0.0764   0.0793
 31L  C16  C  CR16  0  -0.345  -1.7680  -0.9928  -0.3986
 31L  C20  C  CH2   0  -0.189  -6.1086   1.1335   0.1518
 31L  C22  C  CH2   0  -0.185  -6.0448  -1.1718   0.0788
 31L  C23  C  CH2   0  -0.327  -4.5846  -1.1746  -0.3339
 31L  C03  C  CR6   0   0.015   3.8443   1.5080  -0.2619
 31L  C04  C  CR6   0   0.229   4.5826   0.3521  -0.0405
 31L  O05  O  OH1   0  -0.626   5.9307   0.4224  -0.0805
 31L  C06  C  CR6   0   0.332   3.9275  -0.8604   0.2212
 31L  O07  O  O2    0  -0.493   4.7521  -1.9102   0.4342
 31L  C08  C  CH3   0  -0.432   4.1834  -3.1701   0.7267
 31L  C09  C  CR16  0  -0.478   2.5446  -0.9134   0.2583
 31L  C13  C  CR16  0  -0.304  -0.4559   1.2467   0.5274
 31L  C17  C  CR16  0  -0.306  -0.3827  -0.9370  -0.4019
 31L  N18  N  NT    0  -0.521  -3.9268   0.0325   0.1288
 31L  C19  C  CH2   0  -0.321  -4.6538   1.2340  -0.2613
 31L  O21  O  O2    0  -0.482  -6.7201  -0.0217  -0.3732
 31L  H1   H  HCR6  0   0.241   1.8854   2.3328  -0.4252
 31L  H2   H  HCR6  0   0.261  -2.3682   2.0483   0.9546
 31L  H3   H  HCR6  0   0.267  -2.2366  -1.8809  -0.7975
 31L  H4   H  HCH2  0   0.206  -6.1791   1.1401   1.2487
 31L  H5   H  HCH2  0   0.243  -6.6546   1.9991  -0.2258
 31L  H6   H  HCH2  0   0.243  -6.5445  -2.0409  -0.3512
 31L  H7   H  HCH2  0   0.205  -6.1126  -1.2498   1.1731
 31L  H8   H  HCH2  0   0.256  -4.1172  -2.0487   0.1217
 31L  H9   H  HCH2  0   0.220  -4.5046  -1.2906  -1.4255
 31L  H10  H  HCH3  0   0.243   5.2299   3.0792   0.2552
 31L  H11  H  HCH3  0   0.244   5.1298   2.7555  -1.4662
 31L  H12  H  HCH3  0   0.243   3.8223   3.6133  -0.6580
 31L  H13  H  HOH1  0   0.471   6.3117  -0.4424   0.1143
 31L  H14  H  HCH3  0   0.230   3.5561  -3.5325  -0.0919
 31L  H15  H  HCH3  0   0.263   5.0121  -3.8594   0.8667
 31L  H16  H  HCH3  0   0.230   3.5887  -3.1433   1.6434
 31L  H17  H  HCR6  0   0.275   2.0429  -1.8441   0.4895
 31L  H18  H  HCR6  0   0.248   0.0327   2.1296   0.9212
 31L  H19  H  HCR6  0   0.246   0.1605  -1.7827  -0.8060
 31L  H20  H  HCH2  0   0.223  -4.5846   1.3941  -1.3472
 31L  H21  H  HCH2  0   0.258  -4.2339   2.1140   0.2218
 31L  C01  C  CH3   0  -0.712   4.5430   2.8046  -0.5470

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
 31L  C20  C19  single    1.516  0.020  1.516
 31L  C20  O21  single    1.409  0.020  1.409
 31L  C19  N18  single    1.458  0.020  1.458
 31L  O21  C22  single    1.408  0.020  1.408
 31L  N18  C23  single    1.450  0.020  1.450
 31L  N18  C15  single    1.392  0.020  1.392
 31L  C22  C23  single    1.517  0.020  1.517
 31L  C14  C15  aromatic  1.404  0.020  1.404
 31L  C14  C13  aromatic  1.381  0.020  1.381
 31L  C15  C16  aromatic  1.401  0.020  1.401
 31L  C13  C12  aromatic  1.397  0.020  1.397
 31L  C16  C17  aromatic  1.386  0.020  1.386
 31L  C12  C17  aromatic  1.393  0.020  1.393
 31L  C12  C10  single    1.474  0.020  1.474
 31L  C11  C10  aromatic  1.391  0.020  1.391
 31L  C11  C03  aromatic  1.393  0.020  1.393
 31L  C10  C09  aromatic  1.399  0.020  1.399
 31L  C01  C03  single    1.500  0.020  1.500
 31L  C03  C04  aromatic  1.389  0.020  1.389
 31L  C09  C06  aromatic  1.384  0.020  1.384
 31L  C04  C06  aromatic  1.403  0.020  1.403
 31L  C04  O05  single    1.351  0.020  1.351
 31L  C06  O07  single    1.352  0.020  1.352
 31L  O07  C08  single    1.413  0.020  1.413
 31L  C11  H1   single    0.930  0.020  1.080
 31L  C14  H2   single    0.930  0.020  1.080
 31L  C16  H3   single    0.930  0.020  1.080
 31L  C20  H4   single    0.970  0.020  1.090
 31L  C20  H5   single    0.970  0.020  1.090
 31L  C22  H6   single    0.970  0.020  1.090
 31L  C22  H7   single    0.970  0.020  1.090
 31L  C23  H8   single    0.970  0.020  1.090
 31L  C23  H9   single    0.970  0.020  1.090
 31L  C01  H10  single    0.970  0.020  1.090
 31L  C01  H11  single    0.970  0.020  1.090
 31L  C01  H12  single    0.970  0.020  1.090
 31L  O05  H13  single    0.850  0.020  0.980
 31L  C08  H14  single    0.970  0.020  1.090
 31L  C08  H15  single    0.970  0.020  1.090
 31L  C08  H16  single    0.970  0.020  1.090
 31L  C09  H17  single    0.930  0.020  1.080
 31L  C13  H18  single    0.930  0.020  1.080
 31L  C17  H19  single    0.930  0.020  1.080
 31L  C19  H20  single    0.970  0.020  1.090
 31L  C19  H21  single    0.970  0.020  1.090

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
 31L  C09  C10  C12  120.45  3.000
 31L  C09  C10  C11  118.43  3.000
 31L  C12  C10  C11  121.12  3.000
 31L  H1   C11  C03  118.23  3.000
 31L  H1   C11  C10  119.69  3.000
 31L  C03  C11  C10  122.07  3.000
 31L  C17  C12  C13  116.66  3.000
 31L  C17  C12  C10  121.69  3.000
 31L  C13  C12  C10  121.64  3.000
 31L  H2   C14  C13  118.04  3.000
 31L  H2   C14  C15  120.54  3.000
 31L  C13  C14  C15  121.39  3.000
 31L  N18  C15  C16  122.42  3.000
 31L  C16  C15  C14  116.79  3.000
 31L  N18  C15  C14  120.77  3.000
 31L  H3   C16  C17  117.75  3.000
 31L  H3   C16  C15  121.02  3.000
 31L  C17  C16  C15  121.22  3.000
 31L  H5   C20  H4   107.97  3.000
 31L  H5   C20  O21  107.73  3.000
 31L  H4   C20  O21  110.42  3.000
 31L  H5   C20  C19  109.48  3.000
 31L  H4   C20  C19  109.46  3.000
 31L  O21  C20  C19  111.68  3.000
 31L  H7   C22  H6   107.92  3.000
 31L  H7   C22  O21  110.36  3.000
 31L  H6   C22  O21  107.73  3.000
 31L  H7   C22  C23  109.27  3.000
 31L  H6   C22  C23  109.40  3.000
 31L  O21  C22  C23  112.07  3.000
 31L  H9   C23  H8   107.37  3.000
 31L  H9   C23  N18  111.79  3.000
 31L  H8   C23  N18  109.84  3.000
 31L  H9   C23  C22  109.86  3.000
 31L  H8   C23  C22  107.47  3.000
 31L  N18  C23  C22  110.37  3.000
 31L  C04  C03  C01  120.13  3.000
 31L  C04  C03  C11  118.73  3.000
 31L  C01  C03  C11  121.14  3.000
 31L  C06  C04  O05  121.11  3.000
 31L  O05  C04  C03  118.84  3.000
 31L  C06  C04  C03  120.05  3.000
 31L  H13  O05  C04  109.97  3.000
 31L  C09  C06  O07  125.13  3.000
 31L  O07  C06  C04  114.57  3.000
 31L  C09  C06  C04  120.30  3.000
 31L  C08  O07  C06  118.66  3.000
 31L  H16  C08  H15  108.81  3.000
 31L  H16  C08  H14  108.90  3.000
 31L  H15  C08  H14  108.89  3.000
 31L  H16  C08  O07  111.76  3.000
 31L  H15  C08  O07  106.57  3.000
 31L  H14  C08  O07  111.81  3.000
 31L  H17  C09  C06  120.11  3.000
 31L  H17  C09  C10  119.46  3.000
 31L  C06  C09  C10  120.41  3.000
 31L  H18  C13  C14  118.25  3.000
 31L  H18  C13  C12  119.82  3.000
 31L  C14  C13  C12  121.90  3.000
 31L  H19  C17  C16  118.06  3.000
 31L  H19  C17  C12  119.87  3.000
 31L  C16  C17  C12  122.03  3.000
 31L  C19  N18  C23  111.99  3.000
 31L  C23  N18  C15  117.90  3.000
 31L  C19  N18  C15  117.56  3.000
 31L  H21  C19  H20  107.24  3.000
 31L  H21  C19  N18  110.81  3.000
 31L  H20  C19  N18  110.67  3.000
 31L  H21  C19  C20  107.64  3.000
 31L  H20  C19  C20  109.83  3.000
 31L  N18  C19  C20  110.56  3.000
 31L  C22  O21  C20  110.00  3.000
 31L  H12  C01  H11  107.66  3.000
 31L  H12  C01  H10  107.73  3.000
 31L  H11  C01  H10  106.98  3.000
 31L  H12  C01  C03  110.67  3.000
 31L  H11  C01  C03  111.81  3.000
 31L  H10  C01  C03  111.77  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
 31L  CONST_01  C14  C13  C12  C10   180.00   0.0  0
 31L  CONST_02  C16  C17  C12  C10   180.00   0.0  0
 31L  CONST_03  C04  C03  C11  C10     0.00   0.0  0
 31L  CONST_04  C04  C06  C09  C10     0.00   0.0  0
 31L  CONST_07  C06  C09  C10  C11     0.00   0.0  0
 31L  CONST_08  C06  C04  C03  C11     0.00   0.0  0
 31L  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 31L  CONST_10  C15  C16  C17  C12     0.00   0.0  0
 31L  CONST_11  C03  C11  C10  C12   180.00   0.0  0
 31L  CONST_12  C06  C09  C10  C12   180.00   0.0  0
 31L  CONST_13  C17  C16  C15  C14     0.00   0.0  0
 31L  CONST_14  C17  C12  C13  C14     0.00   0.0  0
 31L  CONST_15  C13  C14  C15  C16     0.00   0.0  0
 31L  CONST_16  C13  C12  C17  C16     0.00   0.0  0
 31L  CONST_17  C09  C10  C11  C03     0.00   0.0  0
 31L  CONST_18  C09  C06  C04  C03     0.00   0.0  0
 31L  CONST_21  N18  C15  C14  C13   180.00   0.0  0
 31L  CONST_22  N18  C15  C16  C17   180.00   0.0  0
 31L  CONST_23  C01  C03  C11  C10   180.00   0.0  0
 31L  CONST_24  O07  C06  C09  C10   180.00   0.0  0
 31L  CONST_25  O05  C04  C03  C11   180.00   0.0  0
 31L  CONST_26  C06  C04  C03  C01   180.00   0.0  0
 31L  CONST_27  O07  C06  C04  C03   180.00   0.0  0
 31L  CONST_28  C09  C06  C04  O05   180.00   0.0  0
 31L  CONST_29  H18  C13  C12  C10     0.00   0.0  0
 31L  CONST_30  H19  C17  C12  C10     0.00   0.0  0
 31L  CONST_31  H17  C09  C10  C11   180.00   0.0  0
 31L  CONST_32  H2   C14  C13  C12   180.00   0.0  0
 31L  CONST_33  H3   C16  C17  C12   180.00   0.0  0
 31L  CONST_34  H1   C11  C10  C12     0.00   0.0  0
 31L  Var_01    C19  N18  C15  C14    42.72  30.0  3
 31L  Var_02    C20  C19  N18  C15  -166.78  30.0  1
 31L  Var_03    C22  C23  N18  C15   167.21  30.0  1
 31L  Var_04    C23  C22  O21  C20   -59.39  30.0  1
 31L  Var_05    C19  C20  O21  C22    59.36  30.0  1
 31L  Var_06    O21  C20  C19  N18   -55.76  30.0  1
 31L  Var_07    O21  C22  C23  N18    55.62  30.0  1
 31L  Var_08    C09  C06  O07  C08    -0.36  30.0  2
 31L  Var_09    H10  C01  C03  C11   122.83  30.0  2
 31L  Var_10    H14  C08  O07  C06    61.49  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
 31L  plan-1  C10  0.020
 31L  plan-1  C11  0.020
 31L  plan-1  C12  0.020
 31L  plan-1  C03  0.020
 31L  plan-1  C04  0.020
 31L  plan-1  O05  0.020
 31L  plan-1  C06  0.020
 31L  plan-1  O07  0.020
 31L  plan-1  C09  0.020
 31L  plan-1  H1   0.020
 31L  plan-1  H17  0.020
 31L  plan-1  C01  0.020
 31L  plan-2  C10  0.020
 31L  plan-2  C12  0.020
 31L  plan-2  C14  0.020
 31L  plan-2  C15  0.020
 31L  plan-2  C16  0.020
 31L  plan-2  C13  0.020
 31L  plan-2  C17  0.020
 31L  plan-2  N18  0.020
 31L  plan-2  H2   0.020
 31L  plan-2  H3   0.020
 31L  plan-2  H18  0.020
 31L  plan-2  H19  0.020

