# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:06:08 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc(cc1)C(=C(/CCCl)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
 T0R  T0R  2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine  ligand  57  29  .  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_T0R
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
 T0R  C11  C   CR16  0  -0.370   2.0677  -0.4805   0.6917
 T0R  C14  C   CR16  0  -0.282  -1.8554   2.5962   0.5942
 T0R  CL   CL  CL    0  -0.179  -5.8897  -0.2964   1.5339
 T0R  C9   C   CH2   0  -0.447  -4.1010  -0.3507   1.3103
 T0R  C4   C   CH2   0  -0.525  -3.7536  -0.7331  -0.1189
 T0R  C2   C   C     0   0.051  -2.2499  -0.8017  -0.2989
 T0R  C6   C   CR6   0   0.025  -1.6672  -2.1605  -0.3965
 T0R  C16  C   CR16  0  -0.310  -2.0105  -3.1639   0.5106
 T0R  C22  C   CR16  0  -0.238  -1.4786  -4.4406   0.3952
 T0R  C24  C   CR16  0  -0.271  -0.6068  -4.7436  -0.6418
 T0R  C21  C   CR16  0  -0.238  -0.2761  -3.7597  -1.5654
 T0R  C15  C   CR16  0  -0.276  -0.8010  -2.4829  -1.4429
 T0R  C1   C   C     0   0.060  -1.4899   0.3103  -0.3459
 T0R  C5   C   CR6   0   0.016  -2.0875   1.6693  -0.4221
 T0R  C20  C   CR16  0  -0.243  -2.3881   3.8747   0.5207
 T0R  C23  C   CR16  0  -0.263  -3.1451   4.2528  -0.5816
 T0R  C19  C   CR16  0  -0.246  -3.3643   3.3448  -1.6086
 T0R  C13  C   CR16  0  -0.289  -2.8384   2.0623  -1.5285
 T0R  C3   C   CR6   0   0.009  -0.0110   0.2891  -0.2990
 T0R  C8   C   CR16  0  -0.272   0.7397   1.0640  -1.1871
 T0R  C12  C   CR16  0  -0.337   2.1202   1.0502  -1.1631
 T0R  C10  C   CR6   0   0.376   2.8013   0.2706  -0.2248
 T0R  C7   C   CR16  0  -0.265   0.6807  -0.4636   0.6441
 T0R  O    O   O2    0  -0.464   4.1442   0.3148  -0.2753
 T0R  C18  C   CH2   0  -0.212   4.8917  -0.4722   0.6349
 T0R  C17  C   CH2   0  -0.293   6.3610  -0.3122   0.3131
 T0R  N    N   NT    0  -0.400   6.8466   1.0488   0.4040
 T0R  C26  C   CH3   0  -0.528   6.8300   1.5614   1.7564
 T0R  C25  C   CH3   0  -0.519   8.1682   1.1624  -0.1737
 T0R  H1   H   HCR6  0   0.276   2.5529  -1.0791   1.4505
 T0R  H2   H   HCR6  0   0.251  -1.2566   2.3103   1.4509
 T0R  H3   H   HCH2  0   0.290  -3.7228   0.6367   1.5635
 T0R  H4   H   HCH2  0   0.288  -3.7168  -1.0674   2.0328
 T0R  H5   H   HCH2  0   0.267  -4.2023  -1.6982  -0.3559
 T0R  H6   H   HCH2  0   0.279  -4.1999  -0.0063  -0.7967
 T0R  H7   H   HCR6  0   0.250  -2.6880  -2.9516   1.3288
 T0R  H8   H   HCR6  0   0.255  -1.7488  -5.2003   1.1174
 T0R  H9   H   HCR6  0   0.254  -0.1955  -5.7404  -0.7348
 T0R  H10  H   HCR6  0   0.253   0.3884  -3.9885  -2.3889
 T0R  H11  H   HCR6  0   0.250  -0.5441  -1.7253  -2.1718
 T0R  H12  H   HCR6  0   0.257  -2.2085   4.5796   1.3223
 T0R  H13  H   HCR6  0   0.256  -3.5560   5.2523  -0.6417
 T0R  H14  H   HCR6  0   0.256  -3.9406   3.6358  -2.4774
 T0R  H15  H   HCR6  0   0.257  -3.0015   1.3601  -2.3373
 T0R  H16  H   HCR6  0   0.249   0.2355   1.6797  -1.9223
 T0R  H17  H   HCR6  0   0.259   2.6851   1.6425  -1.8725
 T0R  H18  H   HCR6  0   0.253   0.1304  -1.0482   1.3701
 T0R  H19  H   HCH2  0   0.229   4.6711  -0.1789   1.6665
 T0R  H20  H   HCH2  0   0.238   4.6306  -1.5319   0.5379
 T0R  H21  H   HCH2  0   0.203   6.9127  -1.0001   0.9778
 T0R  H22  H   HCH2  0   0.241   6.5316  -0.6695  -0.7061
 T0R  H24  H   HCH3  0   0.236   7.2023   2.5865   1.7640
 T0R  H25  H   HCH3  0   0.237   5.8160   1.5859   2.1563
 T0R  H26  H   HCH3  0   0.192   7.4507   0.9735   2.4516
 T0R  H27  H   HCH3  0   0.233   8.1537   0.8344  -1.2142
 T0R  H28  H   HCH3  0   0.232   8.4924   2.2041  -0.1572
 T0R  H29  H   HCH3  0   0.191   8.9310   0.5684   0.3546

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
 T0R  C19  C23  aromatic  1.388  0.020  1.388
 T0R  C19  C13  aromatic  1.388  0.020  1.388
 T0R  C23  C20  aromatic  1.390  0.020  1.390
 T0R  C26  N    single    1.446  0.020  1.446
 T0R  C13  C5   aromatic  1.394  0.020  1.394
 T0R  N    C25  single    1.447  0.020  1.447
 T0R  N    C17  single    1.448  0.020  1.448
 T0R  C20  C14  aromatic  1.387  0.020  1.387
 T0R  C18  C17  single    1.513  0.020  1.513
 T0R  C18  O    single    1.417  0.020  1.417
 T0R  O    C10  single    1.345  0.020  1.345
 T0R  C5   C14  aromatic  1.395  0.020  1.395
 T0R  C5   C1   single    1.487  0.020  1.487
 T0R  C10  C12  aromatic  1.397  0.020  1.397
 T0R  C10  C11  aromatic  1.394  0.020  1.394
 T0R  C12  C8   aromatic  1.381  0.020  1.381
 T0R  C11  C7   aromatic  1.388  0.020  1.388
 T0R  C8   C3   aromatic  1.397  0.020  1.397
 T0R  C7   C3   aromatic  1.391  0.020  1.391
 T0R  C3   C1   single    1.480  0.020  1.480
 T0R  C1   C2   double    1.348  0.020  1.348
 T0R  C2   C4   single    1.516  0.020  1.516
 T0R  C2   C6   single    1.482  0.020  1.482
 T0R  C4   C9   single    1.520  0.020  1.520
 T0R  C6   C16  aromatic  1.395  0.020  1.395
 T0R  C6   C15  aromatic  1.396  0.020  1.396
 T0R  C16  C22  aromatic  1.388  0.020  1.388
 T0R  C9   CL   single    1.803  0.020  1.803
 T0R  C15  C21  aromatic  1.386  0.020  1.386
 T0R  C22  C24  aromatic  1.388  0.020  1.388
 T0R  C21  C24  aromatic  1.389  0.020  1.389
 T0R  C11  H1   single    0.930  0.020  1.080
 T0R  C14  H2   single    0.930  0.020  1.080
 T0R  C9   H3   single    0.970  0.020  1.090
 T0R  C9   H4   single    0.970  0.020  1.090
 T0R  C4   H5   single    0.970  0.020  1.090
 T0R  C4   H6   single    0.970  0.020  1.090
 T0R  C16  H7   single    0.930  0.020  1.080
 T0R  C22  H8   single    0.930  0.020  1.080
 T0R  C24  H9   single    0.930  0.020  1.080
 T0R  C21  H10  single    0.930  0.020  1.080
 T0R  C15  H11  single    0.930  0.020  1.080
 T0R  C20  H12  single    0.930  0.020  1.080
 T0R  C23  H13  single    0.930  0.020  1.080
 T0R  C19  H14  single    0.930  0.020  1.080
 T0R  C13  H15  single    0.930  0.020  1.080
 T0R  C8   H16  single    0.930  0.020  1.080
 T0R  C12  H17  single    0.930  0.020  1.080
 T0R  C7   H18  single    0.930  0.020  1.080
 T0R  C18  H19  single    0.970  0.020  1.090
 T0R  C18  H20  single    0.970  0.020  1.090
 T0R  C17  H21  single    0.970  0.020  1.090
 T0R  C17  H22  single    0.970  0.020  1.090
 T0R  C26  H24  single    0.970  0.020  1.090
 T0R  C26  H25  single    0.970  0.020  1.090
 T0R  C26  H26  single    0.970  0.020  1.090
 T0R  C25  H27  single    0.970  0.020  1.090
 T0R  C25  H28  single    0.970  0.020  1.090
 T0R  C25  H29  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
 T0R  H1   C11  C7   118.64  3.000
 T0R  H1   C11  C10  121.56  3.000
 T0R  C7   C11  C10  119.80  3.000
 T0R  H2   C14  C20  119.82  3.000
 T0R  H2   C14  C5   119.51  3.000
 T0R  C20  C14  C5   120.66  3.000
 T0R  H4   C9   H3   108.72  3.000
 T0R  H4   C9   C4   112.21  3.000
 T0R  H3   C9   C4   111.60  3.000
 T0R  H4   C9   CL   106.73  3.000
 T0R  H3   C9   CL   106.78  3.000
 T0R  C4   C9   CL   110.54  3.000
 T0R  H6   C4   H5   106.66  3.000
 T0R  H6   C4   C2   111.26  3.000
 T0R  H5   C4   C2   110.02  3.000
 T0R  H6   C4   C9   108.88  3.000
 T0R  H5   C4   C9   109.46  3.000
 T0R  C2   C4   C9   110.48  3.000
 T0R  C1   C2   C6   122.18  3.000
 T0R  C6   C2   C4   116.06  3.000
 T0R  C1   C2   C4   121.75  3.000
 T0R  C15  C6   C16  118.28  3.000
 T0R  C15  C6   C2   120.34  3.000
 T0R  C16  C6   C2   121.32  3.000
 T0R  H7   C16  C22  118.86  3.000
 T0R  H7   C16  C6   120.26  3.000
 T0R  C22  C16  C6   120.87  3.000
 T0R  H8   C22  C24  120.13  3.000
 T0R  H8   C22  C16  119.63  3.000
 T0R  C24  C22  C16  120.23  3.000
 T0R  H9   C24  C21  120.31  3.000
 T0R  H9   C24  C22  120.25  3.000
 T0R  C21  C24  C22  119.44  3.000
 T0R  H10  C21  C15  119.64  3.000
 T0R  H10  C21  C24  120.13  3.000
 T0R  C15  C21  C24  120.23  3.000
 T0R  H11  C15  C21  119.70  3.000
 T0R  H11  C15  C6   119.37  3.000
 T0R  C21  C15  C6   120.93  3.000
 T0R  C3   C1   C5   114.61  3.000
 T0R  C3   C1   C2   123.41  3.000
 T0R  C5   C1   C2   121.96  3.000
 T0R  C13  C5   C1   121.00  3.000
 T0R  C1   C5   C14  120.21  3.000
 T0R  C13  C5   C14  118.73  3.000
 T0R  H12  C20  C23  120.04  3.000
 T0R  H12  C20  C14  119.82  3.000
 T0R  C23  C20  C14  120.14  3.000
 T0R  H13  C23  C19  120.20  3.000
 T0R  H13  C23  C20  120.14  3.000
 T0R  C19  C23  C20  119.66  3.000
 T0R  H14  C19  C13  119.75  3.000
 T0R  H14  C19  C23  120.13  3.000
 T0R  C13  C19  C23  120.11  3.000
 T0R  H15  C13  C19  119.91  3.000
 T0R  H15  C13  C5   119.41  3.000
 T0R  C19  C13  C5   120.68  3.000
 T0R  C7   C3   C8   117.64  3.000
 T0R  C7   C3   C1   121.75  3.000
 T0R  C8   C3   C1   120.58  3.000
 T0R  H16  C8   C12  118.86  3.000
 T0R  H16  C8   C3   119.77  3.000
 T0R  C12  C8   C3   121.37  3.000
 T0R  H17  C12  C10  119.39  3.000
 T0R  H17  C12  C8   120.30  3.000
 T0R  C10  C12  C8   120.30  3.000
 T0R  O    C10  C12  116.31  3.000
 T0R  C12  C10  C11  119.06  3.000
 T0R  O    C10  C11  124.63  3.000
 T0R  H18  C7   C3   119.62  3.000
 T0R  H18  C7   C11  118.59  3.000
 T0R  C3   C7   C11  121.79  3.000
 T0R  C18  O    C10  118.99  3.000
 T0R  H20  C18  H19  107.13  3.000
 T0R  H20  C18  C17  108.36  3.000
 T0R  H19  C18  C17  111.58  3.000
 T0R  H20  C18  O    110.77  3.000
 T0R  H19  C18  O    110.51  3.000
 T0R  C17  C18  O    108.49  3.000
 T0R  H22  C17  H21  106.23  3.000
 T0R  H22  C17  N    108.26  3.000
 T0R  H21  C17  N    112.35  3.000
 T0R  H22  C17  C18  108.38  3.000
 T0R  H21  C17  C18  106.94  3.000
 T0R  N    C17  C18  114.32  3.000
 T0R  C25  N    C26  110.86  3.000
 T0R  C25  N    C17  110.80  3.000
 T0R  C26  N    C17  112.83  3.000
 T0R  H26  C26  H25  107.73  3.000
 T0R  H26  C26  H24  107.74  3.000
 T0R  H25  C26  H24  107.09  3.000
 T0R  H26  C26  N    113.23  3.000
 T0R  H25  C26  N    111.20  3.000
 T0R  H24  C26  N    109.61  3.000
 T0R  H29  C25  H28  107.57  3.000
 T0R  H29  C25  H27  107.72  3.000
 T0R  H28  C25  H27  107.78  3.000
 T0R  H29  C25  N    113.49  3.000
 T0R  H28  C25  N    109.89  3.000
 T0R  H27  C25  N    110.19  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
 T0R  CONST_01  C8   C12  C10  C11     0.00   0.0  0
 T0R  CONST_02  C8   C3   C7   C11     0.00   0.0  0
 T0R  CONST_03  C19  C23  C20  C14     0.00   0.0  0
 T0R  CONST_04  C19  C13  C5   C14     0.00   0.0  0
 T0R  CONST_05  C24  C22  C16  C6      0.00   0.0  0
 T0R  CONST_06  C24  C21  C15  C6      0.00   0.0  0
 T0R  CONST_07  C21  C15  C6   C16     0.00   0.0  0
 T0R  CONST_08  C21  C24  C22  C16     0.00   0.0  0
 T0R  CONST_09  C15  C6   C16  C22     0.00   0.0  0
 T0R  CONST_10  C15  C21  C24  C22     0.00   0.0  0
 T0R  CONST_11  C23  C19  C13  C5      0.00   0.0  0
 T0R  CONST_12  C23  C20  C14  C5      0.00   0.0  0
 T0R  CONST_13  C13  C19  C23  C20     0.00   0.0  0
 T0R  CONST_14  C13  C5   C14  C20     0.00   0.0  0
 T0R  CONST_15  C10  C12  C8   C3      0.00   0.0  0
 T0R  CONST_16  C10  C11  C7   C3      0.00   0.0  0
 T0R  CONST_17  C7   C11  C10  C12     0.00   0.0  0
 T0R  CONST_18  C7   C3   C8   C12     0.00   0.0  0
 T0R  CONST_19  C1   C3   C7   C11   180.00   0.0  0
 T0R  CONST_20  C22  C16  C6   C2    180.00   0.0  0
 T0R  CONST_21  C21  C15  C6   C2    180.00   0.0  0
 T0R  CONST_22  C19  C13  C5   C1    180.00   0.0  0
 T0R  CONST_23  C20  C14  C5   C1    180.00   0.0  0
 T0R  CONST_24  C12  C8   C3   C1    180.00   0.0  0
 T0R  CONST_25  O    C10  C12  C8    180.00   0.0  0
 T0R  CONST_26  O    C10  C11  C7    180.00   0.0  0
 T0R  CONST_27  H17  C12  C10  C11   180.00   0.0  0
 T0R  CONST_28  H13  C23  C20  C14   180.00   0.0  0
 T0R  CONST_29  H15  C13  C5   C14   180.00   0.0  0
 T0R  CONST_30  H8   C22  C16  C6    180.00   0.0  0
 T0R  CONST_31  H10  C21  C15  C6    180.00   0.0  0
 T0R  CONST_32  H11  C15  C6   C16   180.00   0.0  0
 T0R  CONST_33  H9   C24  C22  C16   180.00   0.0  0
 T0R  CONST_34  H7   C16  C22  C24   180.00   0.0  0
 T0R  CONST_35  H14  C19  C13  C5    180.00   0.0  0
 T0R  CONST_36  H12  C20  C14  C5    180.00   0.0  0
 T0R  CONST_37  H2   C14  C20  C23   180.00   0.0  0
 T0R  CONST_38  H1   C11  C7   C3    180.00   0.0  0
 T0R  CONST_39  H18  C7   C3   C8    180.00   0.0  0
 T0R  CONST_40  H16  C8   C12  C10   180.00   0.0  0
 T0R  Var_01    C3   C1   C5   C14   -60.28  30.0  2
 T0R  Var_02    C8   C3   C1   C5    -46.83  30.0  2
 T0R  Var_03    C5   C1   C2   C6    172.05   0.0  2
 T0R  Var_04    C16  C6   C2   C4    -47.64  30.0  2
 T0R  Var_05    C6   C2   C4   C9    105.79  30.0  3
 T0R  Var_06    C17  C18  O    C10   176.41  30.0  1
 T0R  Var_07    C2   C4   C9   CL   -179.02  30.0  3
 T0R  Var_08    N    C17  C18  O      59.74  30.0  3
 T0R  Var_09    C26  N    C17  C18    66.68  30.0  2
 T0R  Var_10    H24  C26  N    C17  -179.86  30.0  3
 T0R  Var_11    H27  C25  N    C17    57.65  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
 T0R  plan-1  C2   0.020
 T0R  plan-1  C6   0.020
 T0R  plan-1  C16  0.020
 T0R  plan-1  C22  0.020
 T0R  plan-1  C24  0.020
 T0R  plan-1  C21  0.020
 T0R  plan-1  C15  0.020
 T0R  plan-1  H7   0.020
 T0R  plan-1  H8   0.020
 T0R  plan-1  H9   0.020
 T0R  plan-1  H10  0.020
 T0R  plan-1  H11  0.020
 T0R  plan-2  C14  0.020
 T0R  plan-2  C1   0.020
 T0R  plan-2  C5   0.020
 T0R  plan-2  C20  0.020
 T0R  plan-2  C23  0.020
 T0R  plan-2  C19  0.020
 T0R  plan-2  C13  0.020
 T0R  plan-2  H2   0.020
 T0R  plan-2  H12  0.020
 T0R  plan-2  H13  0.020
 T0R  plan-2  H14  0.020
 T0R  plan-2  H15  0.020
 T0R  plan-3  C11  0.020
 T0R  plan-3  C1   0.020
 T0R  plan-3  C3   0.020
 T0R  plan-3  C8   0.020
 T0R  plan-3  C12  0.020
 T0R  plan-3  C10  0.020
 T0R  plan-3  C7   0.020
 T0R  plan-3  O    0.020
 T0R  plan-3  H1   0.020
 T0R  plan-3  H16  0.020
 T0R  plan-3  H17  0.020
 T0R  plan-3  H18  0.020
 T0R  plan-4  C4   0.020
 T0R  plan-4  C2   0.020
 T0R  plan-4  C6   0.020
 T0R  plan-4  C1   0.020
 T0R  plan-4  C5   0.020
 T0R  plan-4  C3   0.020

