# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:55:50 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 5C4  5C4  4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol  ligand  53  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5C4
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
 5C4  O01  O  OH1   0  -0.631   7.3168   2.1926   0.2377
 5C4  C02  C  CR6   0   0.342   6.0486   1.7383   0.1966
 5C4  C03  C  CR16  0  -0.370   5.5140   0.9101   1.1814
 5C4  C04  C  CR16  0  -0.278   4.2055   0.4675   1.0785
 5C4  C05  C  CR6   0   0.005   3.3878   0.8457   0.0138
 5C4  C06  C  C     0   0.071   1.9999   0.3379  -0.0895
 5C4  C07  C  CR6   0   0.007   1.8599  -1.1303   0.0632
 5C4  C08  C  CR16  0  -0.268   0.9170  -1.6952   0.9226
 5C4  C09  C  CR16  0  -0.325   0.8003  -3.0661   1.0706
 5C4  C10  C  CR6   0   0.338   1.6372  -3.9173   0.3521
 5C4  O11  O  OH1   0  -0.633   1.4859  -5.2460   0.5257
 5C4  C12  C  CR16  0  -0.371   2.5950  -3.3731  -0.4999
 5C4  C13  C  CR16  0  -0.278   2.7047  -1.9975  -0.6279
 5C4  C14  C  C     0   0.011   0.9430   1.1485  -0.2971
 5C4  C15  C  CR6   0   0.064  -0.4049   0.6005  -0.5931
 5C4  C16  C  CR16  0  -0.302  -0.5912  -0.2591  -1.6758
 5C4  C17  C  CR16  0  -0.232  -1.8573  -0.7461  -1.9563
 5C4  C18  C  CR16  0  -0.345  -2.9514  -0.3977  -1.1787
 5C4  C19  C  CR6   0   0.392  -2.7869   0.4850  -0.1080
 5C4  N20  N  NH1   0  -0.804  -3.8246   0.8508   0.7351
 5C4  C21  C  CR6   0   0.361  -5.1806   0.9080   0.4629
 5C4  C22  C  CR16  0  -0.349  -6.0786   0.8551   1.5360
 5C4  C23  C  CR16  0  -0.244  -7.4430   0.9522   1.3216
 5C4  C24  C  CR16  0  -0.286  -7.9515   1.0886   0.0355
 5C4  C25  C  CR16  0  -0.247  -7.0645   1.1468  -1.0309
 5C4  C26  C  CR16  0  -0.331  -5.6945   1.0679  -0.8281
 5C4  C27  C  CR16  0  -0.415  -1.5082   0.9806   0.1629
 5C4  C28  C  CH3   0  -0.733   1.0178   2.6490  -0.2848
 5C4  C29  C  CR16  0  -0.280   3.9449   1.6677  -0.9663
 5C4  C30  C  CR16  0  -0.327   5.2541   2.1125  -0.8840
 5C4  H1   H  HOH1  0   0.474   7.7696   1.8495   1.0161
 5C4  H2   H  HCR6  0   0.269   6.1200   0.6033   2.0268
 5C4  H3   H  HCR6  0   0.251   3.8130  -0.1838   1.8503
 5C4  H5   H  HCR6  0   0.249   0.2660  -1.0508   1.4987
 5C4  H6   H  HCR6  0   0.259   0.0663  -3.4817   1.7504
 5C4  H7   H  HOH1  0   0.473   2.1369  -5.7283   0.0040
 5C4  H8   H  HCR6  0   0.267   3.2595  -4.0209  -1.0608
 5C4  H9   H  HCR6  0   0.248   3.4617  -1.5925  -1.2884
 5C4  H11  H  HCR6  0   0.242   0.2531  -0.5462  -2.2888
 5C4  H12  H  HCR6  0   0.252  -1.9993  -1.4220  -2.7902
 5C4  H13  H  HCR6  0   0.270  -3.9196  -0.8259  -1.3999
 5C4  H14  H  HNH1  0   0.397  -3.5523   1.1435   1.6596
 5C4  H15  H  HCR6  0   0.260  -5.6980   0.7346   2.5438
 5C4  H16  H  HCR6  0   0.255  -8.1152   0.9105   2.1693
 5C4  H17  H  HCR6  0   0.250  -9.0185   1.1529  -0.1304
 5C4  H18  H  HCR6  0   0.254  -7.4376   1.2715  -2.0397
 5C4  H19  H  HCR6  0   0.272  -5.0292   1.1537  -1.6763
 5C4  H20  H  HCR6  0   0.256  -1.3801   1.6628   0.9963
 5C4  H21  H  HCH3  0   0.245   0.8495   3.0587  -1.2837
 5C4  H22  H  HCH3  0   0.248   0.2331   3.0632   0.3514
 5C4  H23  H  HCH3  0   0.248   1.9711   3.0235   0.0797
 5C4  H24  H  HCR6  0   0.254   3.3501   1.9599  -1.8232
 5C4  H25  H  HCR6  0   0.262   5.6662   2.7416  -1.6632

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
 5C4  O01  C02  single    1.348  0.020  1.348
 5C4  C03  C02  aromatic  1.393  0.020  1.393
 5C4  C03  C04  aromatic  1.385  0.020  1.385
 5C4  C02  C30  aromatic  1.392  0.020  1.392
 5C4  C04  C05  aromatic  1.395  0.020  1.395
 5C4  C30  C29  aromatic  1.385  0.020  1.385
 5C4  C05  C29  aromatic  1.395  0.020  1.395
 5C4  C05  C06  single    1.481  0.020  1.481
 5C4  C06  C07  single    1.483  0.020  1.483
 5C4  C06  C14  double    1.348  0.020  1.348
 5C4  C07  C13  aromatic  1.394  0.020  1.394
 5C4  C07  C08  aromatic  1.395  0.020  1.395
 5C4  C13  C12  aromatic  1.386  0.020  1.386
 5C4  C08  C09  aromatic  1.384  0.020  1.384
 5C4  C12  C10  aromatic  1.393  0.020  1.393
 5C4  C09  C10  aromatic  1.393  0.020  1.393
 5C4  C10  O11  single    1.348  0.020  1.348
 5C4  C28  C14  single    1.502  0.020  1.502
 5C4  C14  C15  single    1.485  0.020  1.485
 5C4  C15  C27  aromatic  1.390  0.020  1.390
 5C4  C15  C16  aromatic  1.395  0.020  1.395
 5C4  C27  C19  aromatic  1.398  0.020  1.398
 5C4  C16  C17  aromatic  1.385  0.020  1.385
 5C4  C19  N20  single    1.386  0.020  1.386
 5C4  C19  C18  aromatic  1.397  0.020  1.397
 5C4  C17  C18  aromatic  1.387  0.020  1.387
 5C4  N20  C21  single    1.384  0.020  1.384
 5C4  C26  C21  aromatic  1.399  0.020  1.399
 5C4  C26  C25  aromatic  1.387  0.020  1.387
 5C4  C21  C22  aromatic  1.400  0.020  1.400
 5C4  C25  C24  aromatic  1.388  0.020  1.388
 5C4  C22  C23  aromatic  1.385  0.020  1.385
 5C4  C24  C23  aromatic  1.390  0.020  1.390
 5C4  O01  H1   single    0.850  0.020  0.980
 5C4  C03  H2   single    0.930  0.020  1.080
 5C4  C04  H3   single    0.930  0.020  1.080
 5C4  C08  H5   single    0.930  0.020  1.080
 5C4  C09  H6   single    0.930  0.020  1.080
 5C4  O11  H7   single    0.850  0.020  0.980
 5C4  C12  H8   single    0.930  0.020  1.080
 5C4  C13  H9   single    0.930  0.020  1.080
 5C4  C16  H11  single    0.930  0.020  1.080
 5C4  C17  H12  single    0.930  0.020  1.080
 5C4  C18  H13  single    0.930  0.020  1.080
 5C4  N20  H14  single    0.860  0.020  1.020
 5C4  C22  H15  single    0.930  0.020  1.080
 5C4  C23  H16  single    0.930  0.020  1.080
 5C4  C24  H17  single    0.930  0.020  1.080
 5C4  C25  H18  single    0.930  0.020  1.080
 5C4  C26  H19  single    0.930  0.020  1.080
 5C4  C27  H20  single    0.930  0.020  1.080
 5C4  C28  H21  single    0.970  0.020  1.090
 5C4  C28  H22  single    0.970  0.020  1.090
 5C4  C28  H23  single    0.970  0.020  1.090
 5C4  C29  H24  single    0.930  0.020  1.080
 5C4  C30  H25  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
 5C4  H1   O01  C02  110.29  3.000
 5C4  C30  C02  C03  119.29  3.000
 5C4  C30  C02  O01  118.03  3.000
 5C4  C03  C02  O01  122.67  3.000
 5C4  H2   C03  C04  119.69  3.000
 5C4  H2   C03  C02  120.32  3.000
 5C4  C04  C03  C02  119.99  3.000
 5C4  H3   C04  C05  119.63  3.000
 5C4  H3   C04  C03  118.78  3.000
 5C4  C05  C04  C03  121.59  3.000
 5C4  C29  C05  C06  121.80  3.000
 5C4  C06  C05  C04  120.64  3.000
 5C4  C29  C05  C04  117.51  3.000
 5C4  C14  C06  C07  122.50  3.000
 5C4  C14  C06  C05  122.63  3.000
 5C4  C07  C06  C05  114.87  3.000
 5C4  C13  C07  C08  117.58  3.000
 5C4  C08  C07  C06  121.88  3.000
 5C4  C13  C07  C06  120.51  3.000
 5C4  H5   C08  C09  118.83  3.000
 5C4  H5   C08  C07  119.57  3.000
 5C4  C09  C08  C07  121.60  3.000
 5C4  H6   C09  C10  119.75  3.000
 5C4  H6   C09  C08  120.29  3.000
 5C4  C10  C09  C08  119.96  3.000
 5C4  C12  C10  O11  122.75  3.000
 5C4  O11  C10  C09  117.92  3.000
 5C4  C12  C10  C09  119.33  3.000
 5C4  H7   O11  C10  110.34  3.000
 5C4  H8   C12  C13  119.78  3.000
 5C4  H8   C12  C10  120.29  3.000
 5C4  C13  C12  C10  119.92  3.000
 5C4  H9   C13  C12  118.86  3.000
 5C4  H9   C13  C07  119.55  3.000
 5C4  C12  C13  C07  121.59  3.000
 5C4  C28  C14  C15  114.54  3.000
 5C4  C15  C14  C06  121.36  3.000
 5C4  C28  C14  C06  124.08  3.000
 5C4  C27  C15  C16  118.98  3.000
 5C4  C16  C15  C14  120.23  3.000
 5C4  C27  C15  C14  120.73  3.000
 5C4  H11  C16  C17  120.34  3.000
 5C4  H11  C16  C15  119.93  3.000
 5C4  C17  C16  C15  119.73  3.000
 5C4  H12  C17  C18  119.02  3.000
 5C4  H12  C17  C16  119.69  3.000
 5C4  C18  C17  C16  121.28  3.000
 5C4  H13  C18  C19  120.81  3.000
 5C4  H13  C18  C17  119.48  3.000
 5C4  C19  C18  C17  119.70  3.000
 5C4  C27  C19  N20  118.25  3.000
 5C4  N20  C19  C18  123.00  3.000
 5C4  C27  C19  C18  118.69  3.000
 5C4  H14  N20  C21  115.68  3.000
 5C4  H14  N20  C19  115.64  3.000
 5C4  C21  N20  C19  128.65  3.000
 5C4  C26  C21  C22  118.43  3.000
 5C4  C22  C21  N20  118.42  3.000
 5C4  C26  C21  N20  123.10  3.000
 5C4  H15  C22  C23  119.85  3.000
 5C4  H15  C22  C21  119.45  3.000
 5C4  C23  C22  C21  120.70  3.000
 5C4  H16  C23  C24  120.07  3.000
 5C4  H16  C23  C22  119.21  3.000
 5C4  C24  C23  C22  120.72  3.000
 5C4  H17  C24  C25  120.65  3.000
 5C4  H17  C24  C23  120.58  3.000
 5C4  C25  C24  C23  118.76  3.000
 5C4  H18  C25  C26  118.88  3.000
 5C4  H18  C25  C24  120.03  3.000
 5C4  C26  C25  C24  121.08  3.000
 5C4  H19  C26  C25  119.23  3.000
 5C4  H19  C26  C21  120.47  3.000
 5C4  C25  C26  C21  120.29  3.000
 5C4  H20  C27  C19  118.68  3.000
 5C4  H20  C27  C15  119.74  3.000
 5C4  C19  C27  C15  121.57  3.000
 5C4  H23  C28  H22  107.71  3.000
 5C4  H23  C28  H21  108.20  3.000
 5C4  H22  C28  H21  106.24  3.000
 5C4  H23  C28  C14  112.98  3.000
 5C4  H22  C28  C14  110.36  3.000
 5C4  H21  C28  C14  111.06  3.000
 5C4  H24  C29  C30  118.65  3.000
 5C4  H24  C29  C05  119.69  3.000
 5C4  C30  C29  C05  121.66  3.000
 5C4  H25  C30  C29  120.22  3.000
 5C4  H25  C30  C02  119.83  3.000
 5C4  C29  C30  C02  119.95  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
 5C4  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 5C4  CONST_02  C05  C29  C30  C02    0.00   0.0  0
 5C4  CONST_03  C29  C30  C02  C03    0.00   0.0  0
 5C4  CONST_04  C29  C05  C04  C03    0.00   0.0  0
 5C4  CONST_05  C30  C02  C03  C04    0.00   0.0  0
 5C4  CONST_06  C30  C29  C05  C04    0.00   0.0  0
 5C4  CONST_07  C10  C12  C13  C07    0.00   0.0  0
 5C4  CONST_08  C10  C09  C08  C07    0.00   0.0  0
 5C4  CONST_09  C12  C13  C07  C08    0.00   0.0  0
 5C4  CONST_10  C12  C10  C09  C08    0.00   0.0  0
 5C4  CONST_11  C13  C07  C08  C09    0.00   0.0  0
 5C4  CONST_12  C13  C12  C10  C09    0.00   0.0  0
 5C4  CONST_13  C18  C19  C27  C15    0.00   0.0  0
 5C4  CONST_14  C18  C17  C16  C15    0.00   0.0  0
 5C4  CONST_15  C19  C27  C15  C16    0.00   0.0  0
 5C4  CONST_16  C19  C18  C17  C16    0.00   0.0  0
 5C4  CONST_17  C27  C15  C16  C17    0.00   0.0  0
 5C4  CONST_18  C27  C19  C18  C17    0.00   0.0  0
 5C4  CONST_19  C24  C25  C26  C21    0.00   0.0  0
 5C4  CONST_20  C24  C23  C22  C21    0.00   0.0  0
 5C4  CONST_21  C25  C26  C21  C22    0.00   0.0  0
 5C4  CONST_22  C25  C24  C23  C22    0.00   0.0  0
 5C4  CONST_23  C26  C21  C22  C23    0.00   0.0  0
 5C4  CONST_24  C26  C25  C24  C23    0.00   0.0  0
 5C4  CONST_25  C04  C03  C02  O01  180.00   0.0  0
 5C4  CONST_26  C29  C30  C02  O01  180.00   0.0  0
 5C4  CONST_27  C06  C05  C04  C03  180.00   0.0  0
 5C4  CONST_28  C30  C29  C05  C06  180.00   0.0  0
 5C4  CONST_29  C12  C13  C07  C06  180.00   0.0  0
 5C4  CONST_30  C09  C08  C07  C06  180.00   0.0  0
 5C4  CONST_31  O11  C10  C09  C08  180.00   0.0  0
 5C4  CONST_32  C13  C12  C10  O11  180.00   0.0  0
 5C4  CONST_33  C19  C27  C15  C14  180.00   0.0  0
 5C4  CONST_34  C17  C16  C15  C14  180.00   0.0  0
 5C4  CONST_35  N20  C19  C27  C15  180.00   0.0  0
 5C4  CONST_36  N20  C19  C18  C17  180.00   0.0  0
 5C4  CONST_37  C25  C26  C21  N20  180.00   0.0  0
 5C4  CONST_38  C23  C22  C21  N20  180.00   0.0  0
 5C4  CONST_39  H3   C04  C03  C02  180.00   0.0  0
 5C4  CONST_40  H24  C29  C30  C02  180.00   0.0  0
 5C4  CONST_41  H25  C30  C02  C03  180.00   0.0  0
 5C4  CONST_42  H2   C03  C04  C05  180.00   0.0  0
 5C4  CONST_43  H8   C12  C13  C07  180.00   0.0  0
 5C4  CONST_44  H6   C09  C08  C07  180.00   0.0  0
 5C4  CONST_45  H9   C13  C07  C08  180.00   0.0  0
 5C4  CONST_46  H5   C08  C09  C10  180.00   0.0  0
 5C4  CONST_47  H12  C17  C16  C15  180.00   0.0  0
 5C4  CONST_48  H20  C27  C15  C16  180.00   0.0  0
 5C4  CONST_49  H13  C18  C17  C16  180.00   0.0  0
 5C4  CONST_50  H11  C16  C17  C18  180.00   0.0  0
 5C4  CONST_51  H18  C25  C26  C21  180.00   0.0  0
 5C4  CONST_52  H16  C23  C22  C21  180.00   0.0  0
 5C4  CONST_53  H19  C26  C21  C22  180.00   0.0  0
 5C4  CONST_54  H17  C24  C23  C22  180.00   0.0  0
 5C4  CONST_55  H15  C22  C23  C24  180.00   0.0  0
 5C4  Var_01    C07  C06  C05  C04  -49.58  30.0  2
 5C4  Var_02    C13  C07  C06  C05  -46.96  30.0  2
 5C4  Var_03    C21  N20  C19  C18  -27.66  30.0  2
 5C4  Var_04    C26  C21  N20  C19  -24.06  30.0  2
 5C4  Var_05    C15  C14  C06  C05  170.96   0.0  2
 5C4  Var_06    C27  C15  C14  C06  126.53  30.0  2
 5C4  Var_07    H21  C28  C14  C15  -66.90  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
 5C4  plan-1  O01  0.020
 5C4  plan-1  C02  0.020
 5C4  plan-1  C03  0.020
 5C4  plan-1  C04  0.020
 5C4  plan-1  C05  0.020
 5C4  plan-1  C06  0.020
 5C4  plan-1  C29  0.020
 5C4  plan-1  C30  0.020
 5C4  plan-1  H2   0.020
 5C4  plan-1  H3   0.020
 5C4  plan-1  H24  0.020
 5C4  plan-1  H25  0.020
 5C4  plan-2  C06  0.020
 5C4  plan-2  C07  0.020
 5C4  plan-2  C08  0.020
 5C4  plan-2  C09  0.020
 5C4  plan-2  C10  0.020
 5C4  plan-2  O11  0.020
 5C4  plan-2  C12  0.020
 5C4  plan-2  C13  0.020
 5C4  plan-2  H5   0.020
 5C4  plan-2  H6   0.020
 5C4  plan-2  H8   0.020
 5C4  plan-2  H9   0.020
 5C4  plan-3  C14  0.020
 5C4  plan-3  C15  0.020
 5C4  plan-3  C16  0.020
 5C4  plan-3  C17  0.020
 5C4  plan-3  C18  0.020
 5C4  plan-3  C19  0.020
 5C4  plan-3  N20  0.020
 5C4  plan-3  C27  0.020
 5C4  plan-3  H11  0.020
 5C4  plan-3  H12  0.020
 5C4  plan-3  H13  0.020
 5C4  plan-3  H20  0.020
 5C4  plan-4  N20  0.020
 5C4  plan-4  C21  0.020
 5C4  plan-4  C22  0.020
 5C4  plan-4  C23  0.020
 5C4  plan-4  C24  0.020
 5C4  plan-4  C25  0.020
 5C4  plan-4  C26  0.020
 5C4  plan-4  H15  0.020
 5C4  plan-4  H16  0.020
 5C4  plan-4  H17  0.020
 5C4  plan-4  H18  0.020
 5C4  plan-4  H19  0.020
 5C4  plan-5  C05  0.020
 5C4  plan-5  C06  0.020
 5C4  plan-5  C07  0.020
 5C4  plan-5  C14  0.020
 5C4  plan-5  C15  0.020
 5C4  plan-5  C28  0.020

