# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:00:10 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
#
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
 5CC  5CC  4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol  ligand  56  31  .  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_5CC
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
 5CC  C01  C  CH3   0  -0.661  -1.4197   2.9845  -1.2355
 5CC  C02  C  CH2   0  -0.516  -1.3560   2.5655   0.2338
 5CC  C03  C  C     0   0.055  -1.0601   1.0895   0.4042
 5CC  C04  C  CR6   0   0.038   0.3242   0.7440   0.8071
 5CC  C05  C  CR16  0  -0.305   0.5534  -0.1229   1.8771
 5CC  C06  C  CR16  0  -0.231   1.8507  -0.4048   2.2707
 5CC  C07  C  CR16  0  -0.348   2.9393   0.1567   1.6205
 5CC  C08  C  CR6   0   0.397   2.7295   1.0206   0.5427
 5CC  N09  N  NH1   0  -0.805   3.7653   1.6486  -0.1313
 5CC  C10  C  CR6   0   0.362   5.0696   1.2191  -0.3051
 5CC  C11  C  CR16  0  -0.332   5.4525  -0.1226  -0.2055
 5CC  C12  C  CR16  0  -0.246   6.7739  -0.4899  -0.4148
 5CC  C13  C  CR16  0  -0.286   7.7378   0.4541  -0.7421
 5CC  C14  C  CR16  0  -0.244   7.3562   1.7849  -0.8633
 5CC  C15  C  CR16  0  -0.349   6.0436   2.1671  -0.6419
 5CC  C16  C  CR16  0  -0.420   1.4171   1.3119   0.1593
 5CC  C17  C  C     0   0.053  -1.9896   0.1405   0.1767
 5CC  C18  C  CR6   0   0.010  -3.4185   0.4779  -0.0449
 5CC  C19  C  CR16  0  -0.277  -4.1878   1.0715   0.9513
 5CC  C20  C  CR16  0  -0.377  -5.5348   1.3436   0.7604
 5CC  C21  C  CR6   0   0.342  -6.1456   1.0201  -0.4474
 5CC  O22  O  OH1   0  -0.633  -7.4501   1.2603  -0.6913
 5CC  C23  C  CR16  0  -0.327  -5.3927   0.4168  -1.4536
 5CC  C24  C  CR16  0  -0.273  -4.0518   0.1456  -1.2429
 5CC  C25  C  CR6   0   0.015  -1.6813  -1.3054   0.0882
 5CC  C26  C  CR16  0  -0.282  -2.5006  -2.2447   0.7167
 5CC  C27  C  CR16  0  -0.324  -2.2412  -3.6022   0.6412
 5CC  C28  C  CR6   0   0.338  -1.1521  -4.0607  -0.0963
 5CC  O29  O  OH1   0  -0.633  -0.9385  -5.3913  -0.1476
 5CC  C30  C  CR16  0  -0.371  -0.3398  -3.1410  -0.7555
 5CC  C31  C  CR16  0  -0.268  -0.6069  -1.7853  -0.6594
 5CC  H1   H  HCH3  0   0.231  -1.6082   4.0553  -1.3239
 5CC  H2   H  HCH3  0   0.227  -0.4887   2.7660  -1.7594
 5CC  H3   H  HCH3  0   0.230  -2.2211   2.4599  -1.7561
 5CC  H4   H  HCH2  0   0.239  -0.5890   3.1494   0.7454
 5CC  H5   H  HCH2  0   0.255  -2.3001   2.8268   0.7111
 5CC  H7   H  HCR6  0   0.243  -0.2824  -0.5640   2.4035
 5CC  H8   H  HCR6  0   0.251   2.0237  -1.0602   3.1149
 5CC  H9   H  HCR6  0   0.271   3.9391  -0.0550   1.9736
 5CC  H10  H  HNH1  0   0.397   3.5226   2.5069  -0.5993
 5CC  H11  H  HCR6  0   0.272   4.7207  -0.8876   0.0153
 5CC  H12  H  HCR6  0   0.254   7.0445  -1.5351  -0.3325
 5CC  H13  H  HCR6  0   0.249   8.7656   0.1591  -0.9059
 5CC  H14  H  HCR6  0   0.254   8.0886   2.5390  -1.1229
 5CC  H15  H  HCR6  0   0.260   5.7643   3.2108  -0.7280
 5CC  H16  H  HCR6  0   0.256   1.2607   1.9870  -0.6746
 5CC  H18  H  HCR6  0   0.256  -3.7343   1.3169   1.9039
 5CC  H19  H  HCR6  0   0.269  -6.1076   1.8027   1.5584
 5CC  H20  H  HOH1  0   0.474  -7.8710   1.6410   0.0878
 5CC  H21  H  HCR6  0   0.261  -5.8616   0.1557  -2.3943
 5CC  H22  H  HCR6  0   0.248  -3.4843  -0.3357  -2.0306
 5CC  H23  H  HCR6  0   0.247  -3.3588  -1.9099   1.2867
 5CC  H24  H  HCR6  0   0.260  -2.8847  -4.3099   1.1491
 5CC  H25  H  HOH1  0   0.473  -0.1681  -5.5850  -0.6929
 5CC  H26  H  HCR6  0   0.267   0.5009  -3.4819  -1.3499
 5CC  H27  H  HCR6  0   0.252   0.0325  -1.0904  -1.1885

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
 5CC  O29  C28  single    1.349  0.020  1.349
 5CC  C28  C27  aromatic  1.393  0.020  1.393
 5CC  C28  C30  aromatic  1.393  0.020  1.393
 5CC  C27  C26  aromatic  1.384  0.020  1.384
 5CC  C30  C31  aromatic  1.385  0.020  1.385
 5CC  C26  C25  aromatic  1.396  0.020  1.396
 5CC  C31  C25  aromatic  1.394  0.020  1.394
 5CC  C25  C17  single    1.481  0.020  1.481
 5CC  C19  C20  aromatic  1.387  0.020  1.387
 5CC  C19  C18  aromatic  1.392  0.020  1.392
 5CC  C20  C21  aromatic  1.392  0.020  1.392
 5CC  C17  C18  single    1.485  0.020  1.485
 5CC  C17  C03  double    1.348  0.020  1.348
 5CC  C18  C24  aromatic  1.395  0.020  1.395
 5CC  C21  O22  single    1.349  0.020  1.349
 5CC  C21  C23  aromatic  1.394  0.020  1.394
 5CC  C24  C23  aromatic  1.384  0.020  1.384
 5CC  C01  C02  single    1.529  0.020  1.529
 5CC  C03  C02  single    1.515  0.020  1.515
 5CC  C03  C04  single    1.483  0.020  1.483
 5CC  C04  C16  aromatic  1.392  0.020  1.392
 5CC  C04  C05  aromatic  1.396  0.020  1.396
 5CC  C16  C08  aromatic  1.398  0.020  1.398
 5CC  C05  C06  aromatic  1.385  0.020  1.385
 5CC  C08  N09  single    1.386  0.020  1.386
 5CC  C08  C07  aromatic  1.397  0.020  1.397
 5CC  N09  C10  single    1.384  0.020  1.384
 5CC  C06  C07  aromatic  1.387  0.020  1.387
 5CC  C10  C15  aromatic  1.400  0.020  1.400
 5CC  C10  C11  aromatic  1.399  0.020  1.399
 5CC  C15  C14  aromatic  1.385  0.020  1.385
 5CC  C11  C12  aromatic  1.387  0.020  1.387
 5CC  C14  C13  aromatic  1.390  0.020  1.390
 5CC  C12  C13  aromatic  1.388  0.020  1.388
 5CC  C01  H1   single    0.970  0.020  1.090
 5CC  C01  H2   single    0.970  0.020  1.090
 5CC  C01  H3   single    0.970  0.020  1.090
 5CC  C02  H4   single    0.970  0.020  1.090
 5CC  C02  H5   single    0.970  0.020  1.090
 5CC  C05  H7   single    0.930  0.020  1.080
 5CC  C06  H8   single    0.930  0.020  1.080
 5CC  C07  H9   single    0.930  0.020  1.080
 5CC  N09  H10  single    0.860  0.020  1.020
 5CC  C11  H11  single    0.930  0.020  1.080
 5CC  C12  H12  single    0.930  0.020  1.080
 5CC  C13  H13  single    0.930  0.020  1.080
 5CC  C14  H14  single    0.930  0.020  1.080
 5CC  C15  H15  single    0.930  0.020  1.080
 5CC  C16  H16  single    0.930  0.020  1.080
 5CC  C19  H18  single    0.930  0.020  1.080
 5CC  C20  H19  single    0.930  0.020  1.080
 5CC  O22  H20  single    0.850  0.020  0.980
 5CC  C23  H21  single    0.930  0.020  1.080
 5CC  C24  H22  single    0.930  0.020  1.080
 5CC  C26  H23  single    0.930  0.020  1.080
 5CC  C27  H24  single    0.930  0.020  1.080
 5CC  O29  H25  single    0.850  0.020  0.980
 5CC  C30  H26  single    0.930  0.020  1.080
 5CC  C31  H27  single    0.930  0.020  1.080

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
 5CC  H3   C01  H2   107.56  3.000
 5CC  H3   C01  H1   107.86  3.000
 5CC  H2   C01  H1   107.78  3.000
 5CC  H3   C01  C02  110.96  3.000
 5CC  H2   C01  C02  111.78  3.000
 5CC  H1   C01  C02  110.74  3.000
 5CC  H5   C02  H4   105.97  3.000
 5CC  H5   C02  C03  110.70  3.000
 5CC  H4   C02  C03  109.35  3.000
 5CC  H5   C02  C01  108.61  3.000
 5CC  H4   C02  C01  109.46  3.000
 5CC  C03  C02  C01  112.53  3.000
 5CC  C17  C03  C04  121.72  3.000
 5CC  C04  C03  C02  116.10  3.000
 5CC  C17  C03  C02  122.17  3.000
 5CC  C16  C04  C05  118.77  3.000
 5CC  C05  C04  C03  120.42  3.000
 5CC  C16  C04  C03  120.78  3.000
 5CC  H7   C05  C06  120.17  3.000
 5CC  H7   C05  C04  119.96  3.000
 5CC  C06  C05  C04  119.87  3.000
 5CC  H8   C06  C07  119.03  3.000
 5CC  H8   C06  C05  119.64  3.000
 5CC  C07  C06  C05  121.32  3.000
 5CC  H9   C07  C08  120.78  3.000
 5CC  H9   C07  C06  119.57  3.000
 5CC  C08  C07  C06  119.62  3.000
 5CC  C16  C08  N09  118.28  3.000
 5CC  N09  C08  C07  122.89  3.000
 5CC  C16  C08  C07  118.77  3.000
 5CC  H10  N09  C10  115.67  3.000
 5CC  H10  N09  C08  115.59  3.000
 5CC  C10  N09  C08  128.65  3.000
 5CC  C15  C10  C11  118.43  3.000
 5CC  C11  C10  N09  123.14  3.000
 5CC  C15  C10  N09  118.39  3.000
 5CC  H11  C11  C12  119.21  3.000
 5CC  H11  C11  C10  120.52  3.000
 5CC  C12  C11  C10  120.26  3.000
 5CC  H12  C12  C13  120.05  3.000
 5CC  H12  C12  C11  118.83  3.000
 5CC  C13  C12  C11  121.12  3.000
 5CC  H13  C13  C14  120.58  3.000
 5CC  H13  C13  C12  120.66  3.000
 5CC  C14  C13  C12  118.75  3.000
 5CC  H14  C14  C15  119.16  3.000
 5CC  H14  C14  C13  120.13  3.000
 5CC  C15  C14  C13  120.70  3.000
 5CC  H15  C15  C14  119.82  3.000
 5CC  H15  C15  C10  119.45  3.000
 5CC  C14  C15  C10  120.72  3.000
 5CC  H16  C16  C08  118.43  3.000
 5CC  H16  C16  C04  119.92  3.000
 5CC  C08  C16  C04  121.64  3.000
 5CC  C25  C17  C18  114.41  3.000
 5CC  C18  C17  C03  121.93  3.000
 5CC  C25  C17  C03  123.64  3.000
 5CC  C24  C18  C19  117.73  3.000
 5CC  C24  C18  C17  120.72  3.000
 5CC  C19  C18  C17  121.47  3.000
 5CC  H18  C19  C20  118.88  3.000
 5CC  H18  C19  C18  119.65  3.000
 5CC  C20  C19  C18  121.46  3.000
 5CC  H19  C20  C21  120.36  3.000
 5CC  H19  C20  C19  119.65  3.000
 5CC  C21  C20  C19  119.99  3.000
 5CC  C23  C21  O22  117.97  3.000
 5CC  C23  C21  C20  119.34  3.000
 5CC  O22  C21  C20  122.69  3.000
 5CC  H20  O22  C21  110.28  3.000
 5CC  H21  C23  C24  120.29  3.000
 5CC  H21  C23  C21  119.83  3.000
 5CC  C24  C23  C21  119.88  3.000
 5CC  H22  C24  C23  118.93  3.000
 5CC  H22  C24  C18  119.49  3.000
 5CC  C23  C24  C18  121.58  3.000
 5CC  C31  C25  C26  117.53  3.000
 5CC  C31  C25  C17  121.91  3.000
 5CC  C26  C25  C17  120.52  3.000
 5CC  H23  C26  C27  118.71  3.000
 5CC  H23  C26  C25  119.60  3.000
 5CC  C27  C26  C25  121.69  3.000
 5CC  H24  C27  C28  119.86  3.000
 5CC  H24  C27  C26  120.26  3.000
 5CC  C28  C27  C26  119.88  3.000
 5CC  C30  C28  O29  122.76  3.000
 5CC  C30  C28  C27  119.29  3.000
 5CC  O29  C28  C27  117.95  3.000
 5CC  H25  O29  C28  110.28  3.000
 5CC  H26  C30  C31  119.68  3.000
 5CC  H26  C30  C28  120.26  3.000
 5CC  C31  C30  C28  120.07  3.000
 5CC  H27  C31  C30  118.72  3.000
 5CC  H27  C31  C25  119.76  3.000
 5CC  C30  C31  C25  121.51  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
 5CC  CONST_01  C07  C08  C16  C04     0.00   0.0  0
 5CC  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 5CC  CONST_03  C08  C16  C04  C05     0.00   0.0  0
 5CC  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 5CC  CONST_05  C16  C04  C05  C06     0.00   0.0  0
 5CC  CONST_06  C16  C08  C07  C06     0.00   0.0  0
 5CC  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 5CC  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 5CC  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 5CC  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 5CC  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 5CC  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 5CC  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 5CC  CONST_14  C21  C23  C24  C18     0.00   0.0  0
 5CC  CONST_15  C23  C21  C20  C19     0.00   0.0  0
 5CC  CONST_16  C23  C24  C18  C19     0.00   0.0  0
 5CC  CONST_17  C24  C18  C19  C20     0.00   0.0  0
 5CC  CONST_18  C24  C23  C21  C20     0.00   0.0  0
 5CC  CONST_19  C28  C27  C26  C25     0.00   0.0  0
 5CC  CONST_20  C28  C30  C31  C25     0.00   0.0  0
 5CC  CONST_21  C30  C28  C27  C26     0.00   0.0  0
 5CC  CONST_22  C30  C31  C25  C26     0.00   0.0  0
 5CC  CONST_23  C31  C30  C28  C27     0.00   0.0  0
 5CC  CONST_24  C31  C25  C26  C27     0.00   0.0  0
 5CC  CONST_25  C08  C16  C04  C03   180.00   0.0  0
 5CC  CONST_26  C06  C05  C04  C03   180.00   0.0  0
 5CC  CONST_27  N09  C08  C16  C04   180.00   0.0  0
 5CC  CONST_28  N09  C08  C07  C06   180.00   0.0  0
 5CC  CONST_29  C14  C15  C10  N09   180.00   0.0  0
 5CC  CONST_30  C12  C11  C10  N09   180.00   0.0  0
 5CC  CONST_31  C27  C26  C25  C17   180.00   0.0  0
 5CC  CONST_32  C30  C31  C25  C17   180.00   0.0  0
 5CC  CONST_33  C20  C19  C18  C17   180.00   0.0  0
 5CC  CONST_34  C23  C24  C18  C17   180.00   0.0  0
 5CC  CONST_35  O22  C21  C20  C19   180.00   0.0  0
 5CC  CONST_36  C24  C23  C21  O22   180.00   0.0  0
 5CC  CONST_37  O29  C28  C27  C26   180.00   0.0  0
 5CC  CONST_38  C31  C30  C28  O29   180.00   0.0  0
 5CC  CONST_39  H8   C06  C05  C04   180.00   0.0  0
 5CC  CONST_40  H16  C16  C04  C05   180.00   0.0  0
 5CC  CONST_41  H9   C07  C06  C05   180.00   0.0  0
 5CC  CONST_42  H7   C05  C06  C07   180.00   0.0  0
 5CC  CONST_43  H14  C14  C15  C10   180.00   0.0  0
 5CC  CONST_44  H12  C12  C11  C10   180.00   0.0  0
 5CC  CONST_45  H15  C15  C10  C11   180.00   0.0  0
 5CC  CONST_46  H13  C13  C12  C11   180.00   0.0  0
 5CC  CONST_47  H11  C11  C12  C13   180.00   0.0  0
 5CC  CONST_48  H19  C20  C19  C18   180.00   0.0  0
 5CC  CONST_49  H21  C23  C24  C18   180.00   0.0  0
 5CC  CONST_50  H22  C24  C18  C19   180.00   0.0  0
 5CC  CONST_51  H18  C19  C20  C21   180.00   0.0  0
 5CC  CONST_52  H24  C27  C26  C25   180.00   0.0  0
 5CC  CONST_53  H26  C30  C31  C25   180.00   0.0  0
 5CC  CONST_54  H27  C31  C25  C26   180.00   0.0  0
 5CC  CONST_55  H23  C26  C27  C28   180.00   0.0  0
 5CC  Var_01    C10  N09  C08  C07    28.62  30.0  2
 5CC  Var_02    C15  C10  N09  C08  -160.20  30.0  2
 5CC  Var_03    C26  C25  C17  C18   -45.02  30.0  2
 5CC  Var_04    C25  C17  C18  C19   117.49  30.0  3
 5CC  Var_05    C16  C04  C03  C02   -47.45  30.0  2
 5CC  Var_06    C04  C03  C02  C01   103.62  30.0  2
 5CC  Var_07    H1   C01  C02  C03  -178.54  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
 5CC  plan-1  C03  0.020
 5CC  plan-1  C04  0.020
 5CC  plan-1  C05  0.020
 5CC  plan-1  C06  0.020
 5CC  plan-1  C07  0.020
 5CC  plan-1  C08  0.020
 5CC  plan-1  N09  0.020
 5CC  plan-1  C16  0.020
 5CC  plan-1  H7   0.020
 5CC  plan-1  H8   0.020
 5CC  plan-1  H9   0.020
 5CC  plan-1  H16  0.020
 5CC  plan-2  N09  0.020
 5CC  plan-2  C10  0.020
 5CC  plan-2  C11  0.020
 5CC  plan-2  C12  0.020
 5CC  plan-2  C13  0.020
 5CC  plan-2  C14  0.020
 5CC  plan-2  C15  0.020
 5CC  plan-2  H11  0.020
 5CC  plan-2  H12  0.020
 5CC  plan-2  H13  0.020
 5CC  plan-2  H14  0.020
 5CC  plan-2  H15  0.020
 5CC  plan-3  C17  0.020
 5CC  plan-3  C18  0.020
 5CC  plan-3  C19  0.020
 5CC  plan-3  C20  0.020
 5CC  plan-3  C21  0.020
 5CC  plan-3  O22  0.020
 5CC  plan-3  C23  0.020
 5CC  plan-3  C24  0.020
 5CC  plan-3  H18  0.020
 5CC  plan-3  H19  0.020
 5CC  plan-3  H21  0.020
 5CC  plan-3  H22  0.020
 5CC  plan-4  C17  0.020
 5CC  plan-4  C25  0.020
 5CC  plan-4  C26  0.020
 5CC  plan-4  C27  0.020
 5CC  plan-4  C28  0.020
 5CC  plan-4  O29  0.020
 5CC  plan-4  C30  0.020
 5CC  plan-4  C31  0.020
 5CC  plan-4  H23  0.020
 5CC  plan-4  H24  0.020
 5CC  plan-4  H26  0.020
 5CC  plan-4  H27  0.020
 5CC  plan-5  C02  0.020
 5CC  plan-5  C03  0.020
 5CC  plan-5  C04  0.020
 5CC  plan-5  C17  0.020
 5CC  plan-5  C18  0.020
 5CC  plan-5  C25  0.020

