# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:10:28 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
#
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
 7BA  7BA  2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol  ligand  43  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7BA
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
 7BA  C4   C  CR6   0   0.165  -2.8154   0.8657   0.1502
 7BA  C5   C  CR6   0   0.349  -1.5713   0.9998   0.7751
 7BA  C6   C  CR16  0  -0.458  -0.7681  -0.1161   0.9800
 7BA  C7   C  CH3   0  -0.438  -4.9641  -1.6769  -1.2815
 7BA  C8   C  CH3   0  -0.408  -4.4908   2.2730   0.9711
 7BA  C9   C  CH3   0  -0.437   0.0380   2.4596   1.7123
 7BA  C3   C  CR6   0   0.346  -3.2585  -0.3985  -0.2461
 7BA  C7'  C  CH3   0  -0.431   6.1067   1.0350  -0.4869
 7BA  C4'  C  CR6   0   0.286   3.9437   0.0570  -0.5805
 7BA  C3'  C  CR6   0   0.302   2.6852   0.0550  -1.2095
 7BA  C2'  C  CR16  0  -0.382   1.7155  -0.8390  -0.8031
 7BA  O3'  O  OH1   0  -0.634   2.4089   0.9083  -2.2175
 7BA  C5'  C  CR16  0  -0.366   4.2010  -0.8545   0.4299
 7BA  C6'  C  CR16  0  -0.323   3.2161  -1.7544   0.8255
 7BA  C1'  C  CR6   0   0.062   1.9574  -1.7451   0.2354
 7BA  C1B  C  C1    0  -0.256   0.9477  -2.7136   0.6819
 7BA  C1   C  CR6   0   0.100  -1.1995  -1.3711   0.5569
 7BA  C2   C  CR16  0  -0.478  -2.4512  -1.5143  -0.0385
 7BA  O3   O  O2    0  -0.464  -4.4722  -0.4334  -0.8237
 7BA  O4   O  O2    0  -0.481  -3.5824   1.9637  -0.0775
 7BA  O5   O  O2    0  -0.464  -1.2365   2.2506   1.1384
 7BA  H1   H  HCR6  0   0.279   0.1914  -0.0262   1.4691
 7BA  H2   H  HCH3  0   0.261  -5.9304  -1.4766  -1.7378
 7BA  H3   H  HCH3  0   0.229  -4.3076  -2.1252  -2.0315
 7BA  H4   H  HCH3  0   0.228  -5.1046  -2.3890  -0.4642
 7BA  H5   H  HCH3  0   0.221  -5.2392   1.4878   1.1038
 7BA  H6   H  HCH3  0   0.221  -3.9752   2.4302   1.9215
 7BA  H7   H  HCH3  0   0.236  -4.9991   3.1952   0.6945
 7BA  H8   H  HCH3  0   0.229   0.1507   1.9344   2.6643
 7BA  H9   H  HCH3  0   0.224   0.8433   2.1482   1.0410
 7BA  H10  H  HCH3  0   0.261   0.1246   3.5286   1.8908
 7BA  H11  H  HCH3  0   0.263   6.6367   1.8280  -1.0080
 7BA  H12  H  HCH3  0   0.231   6.0708   1.2735   0.5790
 7BA  H13  H  HCH3  0   0.231   6.6512   0.0971  -0.6210
 7BA  H14  H  HCR6  0   0.263   0.7589  -0.8281  -1.3095
 7BA  H15  H  HOH1  0   0.471   3.1741   1.4673  -2.3988
 7BA  H16  H  HCR6  0   0.281   5.1664  -0.8825   0.9176
 7BA  H17  H  HCR6  0   0.252   3.4368  -2.4633   1.6138
 7BA  H18  H  H     0   0.252   1.3468  -3.6798   0.9747
 7BA  H19  H  H     0   0.253  -0.9410  -3.4608   1.0517
 7BA  H20  H  HCR6  0   0.277  -2.7767  -2.5003  -0.3420
 7BA  C1A  C  C1    0  -0.268  -0.3813  -2.5738   0.7715
 7BA  O4'  O  O2    0  -0.487   4.8124   0.9751  -1.0531

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
 7BA  C9   O5   single    1.413  0.020  1.413
 7BA  O5   C5   single    1.345  0.020  1.345
 7BA  C8   O4   single    1.421  0.020  1.421
 7BA  C5   C4   aromatic  1.399  0.020  1.399
 7BA  C5   C6   aromatic  1.390  0.020  1.390
 7BA  O4   C4   single    1.359  0.020  1.359
 7BA  C4   C3   aromatic  1.397  0.020  1.397
 7BA  C6   C1   aromatic  1.393  0.020  1.393
 7BA  C3   O3   single    1.345  0.020  1.345
 7BA  C3   C2   aromatic  1.393  0.020  1.393
 7BA  C1   C2   aromatic  1.393  0.020  1.393
 7BA  C1   C1A  single    1.470  0.020  1.470
 7BA  O3   C7   single    1.413  0.020  1.413
 7BA  C1A  C1B  double    1.339  0.020  1.339
 7BA  C1B  C1'  single    1.469  0.020  1.469
 7BA  C6'  C1'  aromatic  1.390  0.020  1.390
 7BA  C6'  C5'  aromatic  1.392  0.020  1.392
 7BA  C1'  C2'  aromatic  1.399  0.020  1.399
 7BA  C5'  C4'  aromatic  1.385  0.020  1.385
 7BA  C2'  C3'  aromatic  1.380  0.020  1.380
 7BA  C4'  C3'  aromatic  1.407  0.020  1.407
 7BA  C4'  O4'  single    1.349  0.020  1.349
 7BA  C3'  O3'  single    1.349  0.020  1.349
 7BA  O4'  C7'  single    1.414  0.020  1.414
 7BA  C6   H1   single    0.930  0.020  1.080
 7BA  C7   H2   single    0.970  0.020  1.090
 7BA  C7   H3   single    0.970  0.020  1.090
 7BA  C7   H4   single    0.970  0.020  1.090
 7BA  C8   H5   single    0.970  0.020  1.090
 7BA  C8   H6   single    0.970  0.020  1.090
 7BA  C8   H7   single    0.970  0.020  1.090
 7BA  C9   H8   single    0.970  0.020  1.090
 7BA  C9   H9   single    0.970  0.020  1.090
 7BA  C9   H10  single    0.970  0.020  1.090
 7BA  C7'  H11  single    0.970  0.020  1.090
 7BA  C7'  H12  single    0.970  0.020  1.090
 7BA  C7'  H13  single    0.970  0.020  1.090
 7BA  C2'  H14  single    0.930  0.020  1.080
 7BA  O3'  H15  single    0.850  0.020  0.980
 7BA  C5'  H16  single    0.930  0.020  1.080
 7BA  C6'  H17  single    0.930  0.020  1.080
 7BA  C1B  H18  single    0.930  0.020  1.080
 7BA  C1A  H19  single    0.930  0.020  1.080
 7BA  C2   H20  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
 7BA  O4   C4   C3   120.32  3.000
 7BA  C3   C4   C5   119.71  3.000
 7BA  O4   C4   C5   119.97  3.000
 7BA  O5   C5   C6   124.26  3.000
 7BA  C6   C5   C4   120.19  3.000
 7BA  O5   C5   C4   115.55  3.000
 7BA  H1   C6   C1   119.17  3.000
 7BA  H1   C6   C5   120.86  3.000
 7BA  C1   C6   C5   119.97  3.000
 7BA  H4   C7   H3   108.85  3.000
 7BA  H4   C7   H2   108.64  3.000
 7BA  H3   C7   H2   108.75  3.000
 7BA  H4   C7   O3   112.07  3.000
 7BA  H3   C7   O3   111.97  3.000
 7BA  H2   C7   O3   106.45  3.000
 7BA  H7   C8   H6   108.63  3.000
 7BA  H7   C8   H5   108.65  3.000
 7BA  H6   C8   H5   108.72  3.000
 7BA  H7   C8   O4   107.17  3.000
 7BA  H6   C8   O4   111.80  3.000
 7BA  H5   C8   O4   111.77  3.000
 7BA  H10  C9   H9   108.79  3.000
 7BA  H10  C9   H8   108.74  3.000
 7BA  H9   C9   H8   108.78  3.000
 7BA  H10  C9   O5   106.49  3.000
 7BA  H9   C9   O5   111.88  3.000
 7BA  H8   C9   O5   112.06  3.000
 7BA  O3   C3   C2   124.50  3.000
 7BA  C2   C3   C4   119.93  3.000
 7BA  O3   C3   C4   115.57  3.000
 7BA  H13  C7'  H12  108.87  3.000
 7BA  H13  C7'  H11  108.93  3.000
 7BA  H12  C7'  H11  108.93  3.000
 7BA  H13  C7'  O4'  111.75  3.000
 7BA  H12  C7'  O4'  111.70  3.000
 7BA  H11  C7'  O4'  106.58  3.000
 7BA  C5'  C4'  C3'  119.44  3.000
 7BA  C3'  C4'  O4'  114.85  3.000
 7BA  C5'  C4'  O4'  125.71  3.000
 7BA  O3'  C3'  C2'  119.06  3.000
 7BA  O3'  C3'  C4'  121.08  3.000
 7BA  C2'  C3'  C4'  119.85  3.000
 7BA  H14  C2'  C1'  120.44  3.000
 7BA  H14  C2'  C3'  118.46  3.000
 7BA  C1'  C2'  C3'  121.10  3.000
 7BA  H15  O3'  C3'  110.15  3.000
 7BA  H16  C5'  C6'  119.12  3.000
 7BA  H16  C5'  C4'  120.78  3.000
 7BA  C6'  C5'  C4'  120.10  3.000
 7BA  H17  C6'  C1'  119.86  3.000
 7BA  H17  C6'  C5'  119.08  3.000
 7BA  C1'  C6'  C5'  121.05  3.000
 7BA  C1B  C1'  C6'  119.28  3.000
 7BA  C6'  C1'  C2'  118.41  3.000
 7BA  C1B  C1'  C2'  122.26  3.000
 7BA  H18  C1B  C1A  116.08  3.000
 7BA  H18  C1B  C1'  114.60  3.000
 7BA  C1A  C1B  C1'  129.32  3.000
 7BA  C2   C1   C1A  118.57  3.000
 7BA  C1A  C1   C6   121.35  3.000
 7BA  C2   C1   C6   120.04  3.000
 7BA  H20  C2   C1   118.94  3.000
 7BA  H20  C2   C3   120.93  3.000
 7BA  C1   C2   C3   120.14  3.000
 7BA  C3   O3   C7   118.44  3.000
 7BA  C8   O4   C4   114.40  3.000
 7BA  C9   O5   C5   118.15  3.000
 7BA  H19  C1A  C1   114.78  3.000
 7BA  H19  C1A  C1B  116.33  3.000
 7BA  C1   C1A  C1B  128.89  3.000
 7BA  C4'  O4'  C7'  118.55  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
 7BA  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 7BA  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 7BA  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 7BA  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 7BA  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 7BA  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 7BA  CONST_07  C1'  C6'  C5'  C4'     0.00   0.0  0
 7BA  CONST_08  C1'  C2'  C3'  C4'     0.00   0.0  0
 7BA  CONST_09  C6'  C1'  C2'  C3'     0.00   0.0  0
 7BA  CONST_10  C6'  C5'  C4'  C3'     0.00   0.0  0
 7BA  CONST_11  C5'  C6'  C1'  C2'     0.00   0.0  0
 7BA  CONST_12  C5'  C4'  C3'  C2'     0.00   0.0  0
 7BA  CONST_13  O3   C3   C4   C5    180.00   0.0  0
 7BA  CONST_14  C1A  C1   C6   C5    180.00   0.0  0
 7BA  CONST_15  O4   C4   C5   C6    180.00   0.0  0
 7BA  CONST_16  O5   C5   C4   C3    180.00   0.0  0
 7BA  CONST_17  C1A  C1   C2   C3    180.00   0.0  0
 7BA  CONST_18  C6'  C5'  C4'  O4'   180.00   0.0  0
 7BA  CONST_19  C2'  C3'  C4'  O4'   180.00   0.0  0
 7BA  CONST_20  C1B  C1'  C2'  C3'   180.00   0.0  0
 7BA  CONST_21  C1'  C2'  C3'  O3'   180.00   0.0  0
 7BA  CONST_22  C5'  C4'  C3'  O3'   180.00   0.0  0
 7BA  CONST_23  C1B  C1'  C6'  C5'   180.00   0.0  0
 7BA  CONST_24  O5   C5   C6   C1    180.00   0.0  0
 7BA  CONST_25  O3   C3   C2   C1    180.00   0.0  0
 7BA  CONST_26  O4   C4   C3   C2    180.00   0.0  0
 7BA  CONST_27  H1   C6   C5   C4    180.00   0.0  0
 7BA  CONST_28  H20  C2   C3   C4    180.00   0.0  0
 7BA  CONST_29  H17  C6'  C5'  C4'   180.00   0.0  0
 7BA  CONST_30  H14  C2'  C3'  C4'   180.00   0.0  0
 7BA  CONST_31  H16  C5'  C4'  C3'   180.00   0.0  0
 7BA  Var_01    C1   C1A  C1B  C1'    -5.81   0.0  2
 7BA  Var_02    C1B  C1A  C1   C6    -38.59  30.0  2
 7BA  Var_03    C2   C3   O3   C7     -1.37  30.0  2
 7BA  Var_04    C3   C4   O4   C8     89.63  30.0  2
 7BA  Var_05    C5'  C4'  O4'  C7'     0.03  30.0  2
 7BA  Var_06    C1A  C1B  C1'  C2'   -36.22  30.0  3
 7BA  Var_07    H5   C8   O4   C4    -64.23  30.0  3
 7BA  Var_08    H8   C9   O5   C5    -63.62  30.0  3
 7BA  Var_09    H2   C7   O3   C3   -178.14  30.0  3
 7BA  Var_10    H11  C7'  O4'  C4'   179.75  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
 7BA  plan-1  C4   0.020
 7BA  plan-1  C5   0.020
 7BA  plan-1  C6   0.020
 7BA  plan-1  C3   0.020
 7BA  plan-1  C1   0.020
 7BA  plan-1  C2   0.020
 7BA  plan-1  O3   0.020
 7BA  plan-1  O4   0.020
 7BA  plan-1  O5   0.020
 7BA  plan-1  H1   0.020
 7BA  plan-1  H20  0.020
 7BA  plan-1  C1A  0.020
 7BA  plan-2  C4'  0.020
 7BA  plan-2  C3'  0.020
 7BA  plan-2  C2'  0.020
 7BA  plan-2  O3'  0.020
 7BA  plan-2  C5'  0.020
 7BA  plan-2  C6'  0.020
 7BA  plan-2  C1'  0.020
 7BA  plan-2  C1B  0.020
 7BA  plan-2  H14  0.020
 7BA  plan-2  H16  0.020
 7BA  plan-2  H17  0.020
 7BA  plan-2  O4'  0.020
 7BA  plan-3  C1'  0.020
 7BA  plan-3  C1B  0.020
 7BA  plan-3  C1   0.020
 7BA  plan-3  H18  0.020
 7BA  plan-3  H19  0.020
 7BA  plan-3  C1A  0.020

