# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 16:36:02 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)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
 53Q  53Q  2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine  ligand  57  29  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_53Q
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
 53Q  C5   C   CH2   0  -0.211   3.7941  -0.4274   1.4438
 53Q  C6   C   CR6   0   0.385   1.6605  -0.8792   0.4884
 53Q  C7   C   CR16  0  -0.364   1.0073   0.0250   1.3238
 53Q  C8   C   CR16  0  -0.264  -0.3519   0.2528   1.1647
 53Q  C9   C   CR6   0  -0.009  -1.0912  -0.3979   0.1829
 53Q  C10  C   CR16  0  -0.269  -0.4273  -1.3210  -0.6296
 53Q  C11  C   CR16  0  -0.335   0.9258  -1.5552  -0.4896
 53Q  C12  C   C     0   0.143  -2.5413  -0.1599   0.0123
 53Q  C13  C   C     0  -0.138  -3.0413   1.0848  -0.0119
 53Q  C14  C   CR6   0   0.089  -2.2676   2.3379  -0.0681
 53Q  C15  C   CR16  0  -0.265  -1.2925   2.5053  -1.0504
 53Q  CL   CL  CL    0  -0.108  -4.7696   1.3397   0.0234
 53Q  C19  C   CR16  0  -0.279  -2.5040   3.3737   0.8350
 53Q  C18  C   CR16  0  -0.243  -1.7601   4.5422   0.7726
 53Q  C17  C   CR16  0  -0.262  -0.7830   4.6979  -0.2025
 53Q  C16  C   CR16  0  -0.239  -0.5552   3.6774  -1.1165
 53Q  C20  C   CR6   0   0.038  -3.3858  -1.3709  -0.1046
 53Q  C25  C   CR16  0  -0.284  -3.3232  -2.3577   0.8784
 53Q  C24  C   CR16  0  -0.242  -4.0910  -3.5083   0.7725
 53Q  C23  C   CR16  0  -0.263  -4.9151  -3.6976  -0.3296
 53Q  C22  C   CR16  0  -0.244  -4.9670  -2.7292  -1.3239
 53Q  C21  C   CR16  0  -0.278  -4.2098  -1.5722  -1.2107
 53Q  O    O   O2    0  -0.469   2.9703  -1.1697   0.5568
 53Q  H1   H   HCH2  0   0.227   3.7002   0.6474   1.2520
 53Q  H2   H   HCH2  0   0.238   3.4812  -0.6120   2.4773
 53Q  H4   H   HCR6  0   0.278   1.5322   0.5537   2.1073
 53Q  H5   H   HCR6  0   0.257  -0.8399   0.9487   1.8347
 53Q  H6   H   HCR6  0   0.253  -0.9751  -1.8545  -1.3966
 53Q  H7   H   HCR6  0   0.263   1.4279  -2.2635  -1.1372
 53Q  H8   H   HCR6  0   0.258  -1.1146   1.7153  -1.7684
 53Q  H9   H   HCR6  0   0.257  -3.2653   3.2639   1.5970
 53Q  H10  H   HCR6  0   0.259  -1.9460   5.3342   1.4864
 53Q  H11  H   HCR6  0   0.259  -0.2072   5.6129  -0.2535
 53Q  H12  H   HCR6  0   0.259   0.1952   3.7945  -1.8874
 53Q  H13  H   HCR6  0   0.252  -2.6723  -2.2220   1.7335
 53Q  H14  H   HCR6  0   0.258  -4.0413  -4.2603   1.5491
 53Q  H15  H   HCR6  0   0.258  -5.5084  -4.5986  -0.4165
 53Q  H16  H   HCR6  0   0.257  -5.5962  -2.8756  -2.1924
 53Q  H17  H   HCR6  0   0.255  -4.2497  -0.8262  -1.9940
 53Q  C4   C   CH2   0  -0.297   5.2415  -0.8485   1.2946
 53Q  N1   N   NT    0  -0.416   5.9514  -0.2344   0.1871
 53Q  C3   C   CH2   0  -0.273   7.3874  -0.4176   0.3447
 53Q  C2   C   CH3   0  -0.687   8.2204   0.3703  -0.6528
 53Q  C26  C   CH2   0  -0.316   5.4579  -0.5965  -1.1351
 53Q  C27  C   CH3   0  -0.684   5.5788  -2.0670  -1.5290
 53Q  H3   H   HCH2  0   0.244   5.7376  -0.5204   2.2118
 53Q  H18  H   HCH2  0   0.207   5.3017  -1.9491   1.3036
 53Q  H19  H   HCH2  0   0.227   7.6460  -0.0778   1.3511
 53Q  H20  H   HCH2  0   0.190   7.6849  -1.4779   0.3016
 53Q  H21  H   HCH3  0   0.235   9.2711   0.3304  -0.3647
 53Q  H22  H   HCH3  0   0.225   8.1504  -0.0240  -1.6669
 53Q  H23  H   HCH3  0   0.223   7.9165   1.4179  -0.6739
 53Q  H24  H   HCH2  0   0.241   4.4148  -0.2900  -1.2144
 53Q  H25  H   HCH2  0   0.232   5.9890   0.0133  -1.8685
 53Q  H26  H   HCH3  0   0.220   6.6104  -2.4203  -1.4843
 53Q  H27  H   HCH3  0   0.224   4.9753  -2.7121  -0.8902
 53Q  H28  H   HCH3  0   0.228   5.2306  -2.2054  -2.5534

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
 53Q  C5   O    single    1.420  0.020  1.420
 53Q  O    C6   single    1.343  0.020  1.343
 53Q  C6   C11  aromatic  1.398  0.020  1.398
 53Q  C6   C7   aromatic  1.394  0.020  1.394
 53Q  C11  C10  aromatic  1.380  0.020  1.380
 53Q  C7   C8   aromatic  1.387  0.020  1.387
 53Q  C10  C9   aromatic  1.398  0.020  1.398
 53Q  C8   C9   aromatic  1.391  0.020  1.391
 53Q  C24  C25  aromatic  1.387  0.020  1.387
 53Q  C24  C23  aromatic  1.389  0.020  1.389
 53Q  C25  C20  aromatic  1.394  0.020  1.394
 53Q  C9   C12  single    1.479  0.020  1.479
 53Q  C23  C22  aromatic  1.389  0.020  1.389
 53Q  C20  C12  single    1.481  0.020  1.481
 53Q  C20  C21  aromatic  1.394  0.020  1.394
 53Q  C12  C13  double    1.342  0.020  1.342
 53Q  C22  C21  aromatic  1.387  0.020  1.387
 53Q  C13  C14  single    1.474  0.020  1.474
 53Q  C13  CL   single    1.747  0.020  1.747
 53Q  C15  C14  aromatic  1.394  0.020  1.394
 53Q  C15  C16  aromatic  1.386  0.020  1.386
 53Q  C14  C19  aromatic  1.394  0.020  1.394
 53Q  C16  C17  aromatic  1.389  0.020  1.389
 53Q  C19  C18  aromatic  1.387  0.020  1.387
 53Q  C17  C18  aromatic  1.389  0.020  1.389
 53Q  C5   H1   single    0.970  0.020  1.090
 53Q  C5   H2   single    0.970  0.020  1.090
 53Q  C7   H4   single    0.930  0.020  1.080
 53Q  C8   H5   single    0.930  0.020  1.080
 53Q  C10  H6   single    0.930  0.020  1.080
 53Q  C11  H7   single    0.930  0.020  1.080
 53Q  C15  H8   single    0.930  0.020  1.080
 53Q  C19  H9   single    0.930  0.020  1.080
 53Q  C18  H10  single    0.930  0.020  1.080
 53Q  C17  H11  single    0.930  0.020  1.080
 53Q  C16  H12  single    0.930  0.020  1.080
 53Q  C25  H13  single    0.930  0.020  1.080
 53Q  C24  H14  single    0.930  0.020  1.080
 53Q  C23  H15  single    0.930  0.020  1.080
 53Q  C22  H16  single    0.930  0.020  1.080
 53Q  C21  H17  single    0.930  0.020  1.080
 53Q  C5   C4   single    1.515  0.020  1.515
 53Q  C4   N1   single    1.452  0.020  1.452
 53Q  N1   C3   single    1.456  0.020  1.456
 53Q  C3   C2   single    1.520  0.020  1.520
 53Q  N1   C26  single    1.457  0.020  1.457
 53Q  C26  C27  single    1.527  0.020  1.527
 53Q  C4   H3   single    0.970  0.020  1.090
 53Q  C4   H18  single    0.970  0.020  1.090
 53Q  C3   H19  single    0.970  0.020  1.090
 53Q  C3   H20  single    0.970  0.020  1.090
 53Q  C2   H21  single    0.970  0.020  1.090
 53Q  C2   H22  single    0.970  0.020  1.090
 53Q  C2   H23  single    0.970  0.020  1.090
 53Q  C26  H24  single    0.970  0.020  1.090
 53Q  C26  H25  single    0.970  0.020  1.090
 53Q  C27  H26  single    0.970  0.020  1.090
 53Q  C27  H27  single    0.970  0.020  1.090
 53Q  C27  H28  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
 53Q  C4   C5   H2   108.60  3.000
 53Q  C4   C5   H1   109.71  3.000
 53Q  H2   C5   H1   107.82  3.000
 53Q  C4   C5   O    110.33  3.000
 53Q  H2   C5   O    109.60  3.000
 53Q  H1   C5   O    110.71  3.000
 53Q  O    C6   C11  116.33  3.000
 53Q  C11  C6   C7   119.14  3.000
 53Q  O    C6   C7   124.53  3.000
 53Q  H4   C7   C8   118.58  3.000
 53Q  H4   C7   C6   121.61  3.000
 53Q  C8   C7   C6   119.80  3.000
 53Q  H5   C8   C9   119.88  3.000
 53Q  H5   C8   C7   118.45  3.000
 53Q  C9   C8   C7   121.67  3.000
 53Q  C12  C9   C10  120.32  3.000
 53Q  C12  C9   C8   121.82  3.000
 53Q  C10  C9   C8   117.84  3.000
 53Q  H6   C10  C11  118.96  3.000
 53Q  H6   C10  C9   119.79  3.000
 53Q  C11  C10  C9   121.25  3.000
 53Q  H7   C11  C10  120.31  3.000
 53Q  H7   C11  C6   119.41  3.000
 53Q  C10  C11  C6   120.28  3.000
 53Q  C20  C12  C13  123.00  3.000
 53Q  C13  C12  C9   121.11  3.000
 53Q  C20  C12  C9   115.88  3.000
 53Q  CL   C13  C14  113.33  3.000
 53Q  CL   C13  C12  120.24  3.000
 53Q  C14  C13  C12  126.43  3.000
 53Q  C19  C14  C15  119.06  3.000
 53Q  C19  C14  C13  121.19  3.000
 53Q  C15  C14  C13  119.74  3.000
 53Q  H8   C15  C16  119.87  3.000
 53Q  H8   C15  C14  119.66  3.000
 53Q  C16  C15  C14  120.47  3.000
 53Q  H9   C19  C18  119.63  3.000
 53Q  H9   C19  C14  119.98  3.000
 53Q  C18  C19  C14  120.39  3.000
 53Q  H10  C18  C17  120.12  3.000
 53Q  H10  C18  C19  119.66  3.000
 53Q  C17  C18  C19  120.23  3.000
 53Q  H11  C17  C16  120.20  3.000
 53Q  H11  C17  C18  120.13  3.000
 53Q  C16  C17  C18  119.67  3.000
 53Q  H12  C16  C17  120.20  3.000
 53Q  H12  C16  C15  119.62  3.000
 53Q  C17  C16  C15  120.18  3.000
 53Q  C21  C20  C25  118.94  3.000
 53Q  C21  C20  C12  121.18  3.000
 53Q  C25  C20  C12  119.83  3.000
 53Q  H13  C25  C24  119.78  3.000
 53Q  H13  C25  C20  119.67  3.000
 53Q  C24  C25  C20  120.55  3.000
 53Q  H14  C24  C23  120.13  3.000
 53Q  H14  C24  C25  119.75  3.000
 53Q  C23  C24  C25  120.12  3.000
 53Q  H15  C23  C22  120.16  3.000
 53Q  H15  C23  C24  120.16  3.000
 53Q  C22  C23  C24  119.68  3.000
 53Q  H16  C22  C21  119.71  3.000
 53Q  H16  C22  C23  120.12  3.000
 53Q  C21  C22  C23  120.17  3.000
 53Q  H17  C21  C22  119.70  3.000
 53Q  H17  C21  C20  119.77  3.000
 53Q  C22  C21  C20  120.52  3.000
 53Q  C6   O    C5   118.97  3.000
 53Q  H18  C4   H3   105.55  3.000
 53Q  H18  C4   N1   113.70  3.000
 53Q  H3   C4   N1   106.92  3.000
 53Q  H18  C4   C5   109.21  3.000
 53Q  H3   C4   C5   105.52  3.000
 53Q  N1   C4   C5   115.13  3.000
 53Q  C26  N1   C3   113.64  3.000
 53Q  C26  N1   C4   114.93  3.000
 53Q  C3   N1   C4   110.27  3.000
 53Q  H20  C3   H19  105.73  3.000
 53Q  H20  C3   C2   108.98  3.000
 53Q  H19  C3   C2   108.27  3.000
 53Q  H20  C3   N1   112.52  3.000
 53Q  H19  C3   N1   107.08  3.000
 53Q  C2   C3   N1   113.85  3.000
 53Q  H23  C2   H22  108.14  3.000
 53Q  H23  C2   H21  107.98  3.000
 53Q  H22  C2   H21  107.12  3.000
 53Q  H23  C2   C3   110.97  3.000
 53Q  H22  C2   C3   112.82  3.000
 53Q  H21  C2   C3   109.63  3.000
 53Q  H25  C26  H24  105.05  3.000
 53Q  H25  C26  C27  109.04  3.000
 53Q  H24  C26  C27  109.13  3.000
 53Q  H25  C26  N1   107.82  3.000
 53Q  H24  C26  N1   108.67  3.000
 53Q  C27  C26  N1   116.52  3.000
 53Q  H28  C27  H27  107.37  3.000
 53Q  H28  C27  H26  107.40  3.000
 53Q  H27  C27  H26  107.92  3.000
 53Q  H28  C27  C26  109.83  3.000
 53Q  H27  C27  C26  112.02  3.000
 53Q  H26  C27  C26  112.09  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
 53Q  CONST_01  C9   C10  C11  C6      0.00   0.0  0
 53Q  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 53Q  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 53Q  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 53Q  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 53Q  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 53Q  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 53Q  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 53Q  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 53Q  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 53Q  CONST_11  C16  C15  C14  C19     0.00   0.0  0
 53Q  CONST_12  C16  C17  C18  C19     0.00   0.0  0
 53Q  CONST_13  C23  C24  C25  C20     0.00   0.0  0
 53Q  CONST_14  C23  C22  C21  C20     0.00   0.0  0
 53Q  CONST_15  C22  C23  C24  C25     0.00   0.0  0
 53Q  CONST_16  C22  C21  C20  C25     0.00   0.0  0
 53Q  CONST_17  C21  C20  C25  C24     0.00   0.0  0
 53Q  CONST_18  C21  C22  C23  C24     0.00   0.0  0
 53Q  CONST_19  C12  C9   C8   C7    180.00   0.0  0
 53Q  CONST_20  O    C6   C7   C8    180.00   0.0  0
 53Q  CONST_21  O    C6   C11  C10   180.00   0.0  0
 53Q  CONST_22  C12  C9   C10  C11   180.00   0.0  0
 53Q  CONST_23  C24  C25  C20  C12   180.00   0.0  0
 53Q  CONST_24  C22  C21  C20  C12   180.00   0.0  0
 53Q  CONST_25  C16  C15  C14  C13   180.00   0.0  0
 53Q  CONST_26  C18  C19  C14  C13   180.00   0.0  0
 53Q  CONST_27  H6   C10  C11  C6    180.00   0.0  0
 53Q  CONST_28  H5   C8   C7   C6    180.00   0.0  0
 53Q  CONST_29  H7   C11  C6   C7    180.00   0.0  0
 53Q  CONST_30  H4   C7   C8   C9    180.00   0.0  0
 53Q  CONST_31  H12  C16  C15  C14   180.00   0.0  0
 53Q  CONST_32  H10  C18  C19  C14   180.00   0.0  0
 53Q  CONST_33  H9   C19  C14  C15   180.00   0.0  0
 53Q  CONST_34  H11  C17  C16  C15   180.00   0.0  0
 53Q  CONST_35  H8   C15  C14  C19   180.00   0.0  0
 53Q  CONST_36  H14  C24  C25  C20   180.00   0.0  0
 53Q  CONST_37  H16  C22  C21  C20   180.00   0.0  0
 53Q  CONST_38  H15  C23  C24  C25   180.00   0.0  0
 53Q  CONST_39  H17  C21  C20  C25   180.00   0.0  0
 53Q  CONST_40  H13  C25  C24  C23   180.00   0.0  0
 53Q  Var_01    C20  C12  C9   C8   -131.98  30.0  2
 53Q  Var_02    C25  C20  C12  C9     54.22  30.0  3
 53Q  Var_03    C14  C13  C12  C9      9.06   0.0  2
 53Q  Var_04    C11  C6   O    C5    174.20  30.0  2
 53Q  Var_05    C15  C14  C13  C12    51.89  30.0  2
 53Q  Var_06    C4   C5   O    C6   -176.09  30.0  1
 53Q  Var_07    C3   N1   C4   C5    164.77  30.0  3
 53Q  Var_08    N1   C4   C5   O      81.93  30.0  3
 53Q  Var_09    C2   C3   N1   C4   -171.24  30.0  3
 53Q  Var_10    C27  C26  N1   C4    -63.65  30.0  3
 53Q  Var_11    H21  C2   C3   N1    169.77  30.0  3
 53Q  Var_12    H26  C27  C26  N1    -57.56  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
 53Q  plan-1  C6   0.020
 53Q  plan-1  C7   0.020
 53Q  plan-1  C8   0.020
 53Q  plan-1  C9   0.020
 53Q  plan-1  C10  0.020
 53Q  plan-1  C11  0.020
 53Q  plan-1  C12  0.020
 53Q  plan-1  O    0.020
 53Q  plan-1  H4   0.020
 53Q  plan-1  H5   0.020
 53Q  plan-1  H6   0.020
 53Q  plan-1  H7   0.020
 53Q  plan-2  C13  0.020
 53Q  plan-2  C14  0.020
 53Q  plan-2  C15  0.020
 53Q  plan-2  C19  0.020
 53Q  plan-2  C18  0.020
 53Q  plan-2  C17  0.020
 53Q  plan-2  C16  0.020
 53Q  plan-2  H8   0.020
 53Q  plan-2  H9   0.020
 53Q  plan-2  H10  0.020
 53Q  plan-2  H11  0.020
 53Q  plan-2  H12  0.020
 53Q  plan-3  C12  0.020
 53Q  plan-3  C20  0.020
 53Q  plan-3  C25  0.020
 53Q  plan-3  C24  0.020
 53Q  plan-3  C23  0.020
 53Q  plan-3  C22  0.020
 53Q  plan-3  C21  0.020
 53Q  plan-3  H13  0.020
 53Q  plan-3  H14  0.020
 53Q  plan-3  H15  0.020
 53Q  plan-3  H16  0.020
 53Q  plan-3  H17  0.020
 53Q  plan-4  C9   0.020
 53Q  plan-4  C12  0.020
 53Q  plan-4  C13  0.020
 53Q  plan-4  C14  0.020
 53Q  plan-4  CL   0.020
 53Q  plan-4  C20  0.020

