# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 05:20:13 2020
#   Inital geometry file: a 168 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC
#
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
 AC7  AC7  'None                     '  ligand  63  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AC7
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
 AC7  C1    C  CR16  0  -0.278  50.0219  -28.8230  38.2528
 AC7  O1    O  O2    0  -0.468  50.8918  -30.2388  35.0035
 AC7  C2    C  CR6   0  -0.132  50.7644  -29.1013  37.1078
 AC7  C3    C  CR6   0   0.370  50.2017  -29.8859  36.1018
 AC7  C4    C  CR6   0  -0.048  48.9068  -30.3866  36.2853
 AC7  C5    C  CR16  0  -0.278  48.1665  -30.0741  37.4204
 AC7  C6    C  CR6   0  -0.008  48.7121  -29.2636  38.4067
 AC7  C7    C  C     0   0.599  52.1429  -28.5526  36.9647
 AC7  C8    C  C     0   0.080  47.9089  -28.8829  39.5932
 AC7  C9    C  C1    0  -0.225  47.6654  -27.6023  39.9021
 AC7  C10   C  CR6   0   0.390  46.4303  -32.1179  42.0224
 AC7  C11   C  CR6   0  -0.069  45.6890  -30.9419  41.8486
 AC7  C12   C  CR16  0  -0.310  46.1554  -29.8917  41.0679
 AC7  C13   C  CR6   0   0.105  47.3801  -29.9897  40.4176
 AC7  C14   C  CR16  0  -0.311  48.1053  -31.1679  40.5774
 AC7  C15   C  CR6   0  -0.119  47.6722  -32.2154  41.3851
 AC7  C16   C  C     0   0.577  48.6165  -33.3570  41.5479
 AC7  C17   C  CH2   0  -0.508  48.0805  -26.3982  39.1240
 AC7  C18   C  CH2   0  -0.435  49.0140  -25.4844  39.9244
 AC7  C19   C  CH2   0  -0.578  49.5873  -24.3586  39.0745
 AC7  C20   C  C     0   0.593  50.6294  -24.8449  38.0976
 AC7  C21   C  CH3   0  -0.424  51.6689  -24.4471  36.0269
 AC7  C22   C  CH3   0  -0.415  50.6405  -29.4583  33.8312
 AC7  C23   C  CH3   0  -0.422  45.6412  -34.3629  42.2623
 AC7  C24   C  CH3   0  -0.423  54.0596  -27.9164  38.1598
 AC7  C25   C  CH3   0  -0.430  49.3754  -35.0489  42.9914
 AC7  O35   O  O     0  -0.430  52.6175  -28.1664  35.9275
 AC7  O36   O  O     0  -0.434  49.4139  -33.6754  40.7012
 AC7  O37   O  O     0  -0.439  51.3560  -25.7885  38.2902
 AC7  N69   N  NS    0  -0.240  47.8948  -31.9521  34.5052
 AC7  N74   N  NS    0  -0.244  43.3706  -30.7557  42.9593
 AC7  C77   C  CSP   0   0.062  48.3542  -31.2509  35.2951
 AC7  C82   C  CSP   0   0.070  44.4088  -30.8506  42.4696
 AC7  H1    H  HCR6  0   0.285  50.4668  -28.2270  39.0374
 AC7  H5    H  HCR6  0   0.290  47.1614  -30.4626  37.5241
 AC7  H9    H  H     0   0.257  47.1053  -27.3947  40.8100
 AC7  H12   H  HCR6  0   0.291  45.5377  -29.0114  40.9488
 AC7  H14   H  HCR6  0   0.279  49.0654  -31.2672  40.0871
 AC7  H17   H  HCH2  0   0.258  47.1813  -25.8305  38.8613
 AC7  H17A  H  HCH2  0   0.249  48.5466  -26.6871  38.1808
 AC7  H18   H  HCH2  0   0.241  49.8303  -26.0652  40.3575
 AC7  H18A  H  HCH2  0   0.249  48.4645  -25.0536  40.7634
 AC7  H19   H  HCH2  0   0.294  50.0805  -23.6221  39.7178
 AC7  H19A  H  HCH2  0   0.264  48.7981  -23.8214  38.5456
 AC7  H21   H  HCH3  0   0.238  51.5193  -25.4611  35.6572
 AC7  H21A  H  HCH3  0   0.249  51.5431  -23.7406  35.2119
 AC7  H21B  H  HCH3  0   0.237  52.6783  -24.3618  36.4289
 AC7  H22   H  HCH3  0   0.229  49.5963  -29.5275  33.5187
 AC7  H22A  H  HCH3  0   0.240  50.9024  -28.4131  33.9921
 AC7  H22B  H  HCH3  0   0.250  51.2688  -29.8706  33.0462
 AC7  H23   H  HCH3  0   0.250  46.0900  -35.1075  42.9154
 AC7  H23A  H  HCH3  0   0.258  44.5635  -34.5192  42.2251
 AC7  H23B  H  HCH3  0   0.235  46.0403  -34.4790  41.2540
 AC7  H24   H  HCH3  0   0.240  54.7745  -28.4367  37.5232
 AC7  H24A  H  HCH3  0   0.242  53.9921  -26.8731  37.8554
 AC7  H24B  H  HCH3  0   0.252  54.3876  -27.9735  39.1933
 AC7  H25   H  HCH3  0   0.246  49.2004  -35.8574  42.2825
 AC7  H25A  H  HCH3  0   0.248  50.4239  -34.7557  42.9566
 AC7  H25B  H  HCH3  0   0.258  49.1250  -35.3841  43.9929
 AC7  O2    O  O2    0  -0.465  45.8836  -33.0587  42.7969
 AC7  O3    O  O2    0  -0.451  50.6867  -24.0972  37.0039
 AC7  O5    O  O2    0  -0.448  52.7771  -28.5431  38.1222
 AC7  O7    O  O2    0  -0.444  48.5178  -33.9348  42.7282

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
 AC7  C2   C1    aromatic  1.393  0.020  1.393
 AC7  C1   C6    aromatic  1.390  0.020  1.390
 AC7  C1   H1    single    0.930  0.020  1.080
 AC7  C22  O1    single    1.431  0.020  1.431
 AC7  O1   C3    single    1.344  0.020  1.344
 AC7  C3   C2    aromatic  1.394  0.020  1.394
 AC7  C7   C2    single    1.491  0.020  1.491
 AC7  C10  O2    single    1.336  0.020  1.336
 AC7  C23  O2    single    1.430  0.020  1.430
 AC7  C3   C4    aromatic  1.400  0.020  1.400
 AC7  C21  O3    single    1.429  0.020  1.429
 AC7  O3   C20   single    1.326  0.020  1.326
 AC7  C77  C4    single    1.426  0.020  1.426
 AC7  C4   C5    aromatic  1.391  0.020  1.391
 AC7  C5   C6    aromatic  1.388  0.020  1.388
 AC7  C5   H5    single    0.930  0.020  1.080
 AC7  C7   O5    single    1.320  0.020  1.320
 AC7  O5   C24   single    1.428  0.020  1.428
 AC7  C6   C8    single    1.483  0.020  1.483
 AC7  O35  C7    double    1.204  0.020  1.204
 AC7  C16  O7    single    1.318  0.020  1.318
 AC7  C25  O7    single    1.430  0.020  1.430
 AC7  C8   C9    double    1.340  0.020  1.340
 AC7  C8   C13   single    1.478  0.020  1.478
 AC7  C17  C9    single    1.492  0.020  1.492
 AC7  C9   H9    single    0.930  0.020  1.080
 AC7  C15  C10   aromatic  1.399  0.020  1.399
 AC7  C11  C10   aromatic  1.401  0.020  1.401
 AC7  C12  C11   aromatic  1.389  0.020  1.389
 AC7  C11  C82   single    1.426  0.020  1.426
 AC7  C13  C12   aromatic  1.390  0.020  1.390
 AC7  C12  H12   single    0.930  0.020  1.080
 AC7  C13  C14   aromatic  1.393  0.020  1.393
 AC7  C14  C15   aromatic  1.392  0.020  1.392
 AC7  C14  H14   single    0.930  0.020  1.080
 AC7  C16  C15   single    1.490  0.020  1.490
 AC7  O36  C16   double    1.206  0.020  1.206
 AC7  C17  C18   single    1.532  0.020  1.532
 AC7  C17  H17   single    0.970  0.020  1.090
 AC7  C17  H17A  single    0.970  0.020  1.090
 AC7  C19  C18   single    1.523  0.020  1.523
 AC7  C18  H18   single    0.970  0.020  1.090
 AC7  C18  H18A  single    0.970  0.020  1.090
 AC7  C20  C19   single    1.509  0.020  1.509
 AC7  C19  H19   single    0.970  0.020  1.090
 AC7  C19  H19A  single    0.970  0.020  1.090
 AC7  O37  C20   double    1.206  0.020  1.206
 AC7  C21  H21   single    0.970  0.020  1.090
 AC7  C21  H21A  single    0.970  0.020  1.090
 AC7  C21  H21B  single    0.970  0.020  1.090
 AC7  C22  H22   single    0.970  0.020  1.090
 AC7  C22  H22A  single    0.970  0.020  1.090
 AC7  C22  H22B  single    0.970  0.020  1.090
 AC7  C23  H23   single    0.970  0.020  1.090
 AC7  C23  H23A  single    0.970  0.020  1.090
 AC7  C23  H23B  single    0.970  0.020  1.090
 AC7  C24  H24   single    0.970  0.020  1.090
 AC7  C24  H24A  single    0.970  0.020  1.090
 AC7  C24  H24B  single    0.970  0.020  1.090
 AC7  C25  H25   single    0.970  0.020  1.090
 AC7  C25  H25A  single    0.970  0.020  1.090
 AC7  C25  H25B  single    0.970  0.020  1.090
 AC7  N69  C77   triple    1.152  0.020  1.152
 AC7  C82  N74   triple    1.152  0.020  1.152

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
 AC7  H1    C1   C6    118.82  3.000
 AC7  H1    C1   C2    119.17  3.000
 AC7  C6    C1   C2    121.99  3.000
 AC7  C22   O1   C3    115.86  3.000
 AC7  C7    C2   C3    120.73  3.000
 AC7  C7    C2   C1    119.90  3.000
 AC7  C3    C2   C1    119.37  3.000
 AC7  C4    C3   C2    118.67  3.000
 AC7  C4    C3   O1    119.20  3.000
 AC7  C2    C3   O1    122.01  3.000
 AC7  C77   C4   C5    119.78  3.000
 AC7  C5    C4   C3    121.25  3.000
 AC7  C77   C4   C3    118.95  3.000
 AC7  H5    C5   C6    120.42  3.000
 AC7  H5    C5   C4    119.46  3.000
 AC7  C6    C5   C4    120.12  3.000
 AC7  C8    C6   C5    120.37  3.000
 AC7  C8    C6   C1    121.17  3.000
 AC7  C5    C6   C1    118.46  3.000
 AC7  O35   C7   O5    124.31  3.000
 AC7  O35   C7   C2    124.42  3.000
 AC7  O5    C7   C2    111.27  3.000
 AC7  C13   C8   C9    121.48  3.000
 AC7  C13   C8   C6    116.61  3.000
 AC7  C9    C8   C6    121.90  3.000
 AC7  H9    C9   C17   115.14  3.000
 AC7  H9    C9   C8    117.96  3.000
 AC7  C17   C9   C8    126.90  3.000
 AC7  C15   C10  C11   118.14  3.000
 AC7  C11   C10  O2    116.53  3.000
 AC7  C15   C10  O2    125.33  3.000
 AC7  C82   C11  C12   119.86  3.000
 AC7  C82   C11  C10   118.34  3.000
 AC7  C12   C11  C10   121.78  3.000
 AC7  H12   C12  C13   120.59  3.000
 AC7  H12   C12  C11   119.03  3.000
 AC7  C13   C12  C11   120.36  3.000
 AC7  C14   C13  C12   117.69  3.000
 AC7  C14   C13  C8    120.75  3.000
 AC7  C12   C13  C8    121.56  3.000
 AC7  H14   C14  C15   118.02  3.000
 AC7  H14   C14  C13   119.17  3.000
 AC7  C15   C14  C13   122.77  3.000
 AC7  C16   C15  C14   116.27  3.000
 AC7  C16   C15  C10   124.47  3.000
 AC7  C14   C15  C10   119.21  3.000
 AC7  O36   C16  C15   122.99  3.000
 AC7  O36   C16  O7    124.24  3.000
 AC7  C15   C16  O7    112.72  3.000
 AC7  H17A  C17  H17   106.29  3.000
 AC7  H17A  C17  C18   110.45  3.000
 AC7  H17   C17  C18   108.44  3.000
 AC7  H17A  C17  C9    110.85  3.000
 AC7  H17   C17  C9    108.35  3.000
 AC7  C18   C17  C9    112.23  3.000
 AC7  H18A  C18  H18   106.35  3.000
 AC7  H18A  C18  C19   109.07  3.000
 AC7  H18   C18  C19   109.48  3.000
 AC7  H18A  C18  C17   109.28  3.000
 AC7  H18   C18  C17   110.22  3.000
 AC7  C19   C18  C17   112.26  3.000
 AC7  H19A  C19  H19   106.22  3.000
 AC7  H19A  C19  C20   110.14  3.000
 AC7  H19   C19  C20   106.62  3.000
 AC7  H19A  C19  C18   111.24  3.000
 AC7  H19   C19  C18   109.81  3.000
 AC7  C20   C19  C18   112.53  3.000
 AC7  O37   C20  C19   124.38  3.000
 AC7  O37   C20  O3    123.14  3.000
 AC7  C19   C20  O3    112.47  3.000
 AC7  H21B  C21  H21A  109.47  3.000
 AC7  H21B  C21  H21   108.97  3.000
 AC7  H21A  C21  H21   109.57  3.000
 AC7  H21B  C21  O3    111.43  3.000
 AC7  H21A  C21  O3    105.91  3.000
 AC7  H21   C21  O3    111.44  3.000
 AC7  H22B  C22  H22A  109.37  3.000
 AC7  H22B  C22  H22   108.78  3.000
 AC7  H22A  C22  H22   109.44  3.000
 AC7  H22B  C22  O1    106.46  3.000
 AC7  H22A  C22  O1    111.11  3.000
 AC7  H22   C22  O1    111.58  3.000
 AC7  H23B  C23  H23A  108.37  3.000
 AC7  H23B  C23  H23   109.35  3.000
 AC7  H23A  C23  H23   109.30  3.000
 AC7  H23B  C23  O2    112.38  3.000
 AC7  H23A  C23  O2    108.13  3.000
 AC7  H23   C23  O2    109.26  3.000
 AC7  H24B  C24  H24A  109.59  3.000
 AC7  H24B  C24  H24   109.44  3.000
 AC7  H24A  C24  H24   109.56  3.000
 AC7  H24B  C24  O5    105.86  3.000
 AC7  H24A  C24  O5    110.94  3.000
 AC7  H24   C24  O5    111.37  3.000
 AC7  H25B  C25  H25A  109.55  3.000
 AC7  H25B  C25  H25   109.52  3.000
 AC7  H25A  C25  H25   109.49  3.000
 AC7  H25B  C25  O7    105.78  3.000
 AC7  H25A  C25  O7    111.20  3.000
 AC7  H25   C25  O7    111.22  3.000
 AC7  N69   C77  C4    180.00  3.000
 AC7  N74   C82  C11   180.00  3.000
 AC7  C23   O2   C10   119.67  3.000
 AC7  C21   O3   C20   117.10  3.000
 AC7  C24   O5   C7    117.25  3.000
 AC7  C25   O7   C16   117.48  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
 AC7  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 AC7  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 AC7  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 AC7  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 AC7  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 AC7  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 AC7  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 AC7  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 AC7  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 AC7  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 AC7  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 AC7  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 AC7  CONST_13  O1   C3   C2   C1    180.00   0.0  0
 AC7  CONST_14  C5   C4   C3   O1    180.00   0.0  0
 AC7  CONST_15  C8   C6   C1   C2    180.00   0.0  0
 AC7  CONST_16  C77  C4   C3   C2    180.00   0.0  0
 AC7  CONST_17  C14  C15  C10  O2    180.00   0.0  0
 AC7  CONST_18  C12  C11  C10  O2    180.00   0.0  0
 AC7  CONST_19  C7   C2   C3   C4    180.00   0.0  0
 AC7  CONST_20  C8   C6   C5   C4    180.00   0.0  0
 AC7  CONST_21  C7   C2   C1   C6    180.00   0.0  0
 AC7  CONST_22  C77  C4   C5   C6    180.00   0.0  0
 AC7  CONST_23  C11  C12  C13  C8    180.00   0.0  0
 AC7  CONST_24  C15  C14  C13  C8    180.00   0.0  0
 AC7  CONST_25  C16  C15  C10  C11   180.00   0.0  0
 AC7  CONST_26  C82  C11  C12  C13   180.00   0.0  0
 AC7  CONST_27  C16  C15  C14  C13   180.00   0.0  0
 AC7  CONST_28  C82  C11  C10  C15   180.00   0.0  0
 AC7  CONST_29  H5   C5   C6   C1    180.00   0.0  0
 AC7  CONST_30  H1   C1   C2   C3    180.00   0.0  0
 AC7  CONST_31  H14  C14  C15  C10   180.00   0.0  0
 AC7  CONST_32  H12  C12  C11  C10   180.00   0.0  0
 AC7  Var_01    C13  C8   C6   C1   -121.90  30.0  2
 AC7  Var_02    C12  C13  C8   C6   -146.51  30.0  2
 AC7  Var_03    O5   C7   C2   C1     36.77  30.0  2
 AC7  Var_04    C10  C15  C16  O7    -29.42  30.0  2
 AC7  Var_05    C17  C9   C8   C6      2.76   0.0  2
 AC7  Var_06    H22  C22  O1   C3    -61.38  30.0  3
 AC7  Var_07    H23  C23  O2   C10   127.42  30.0  3
 AC7  Var_08    C18  C19  C20  O3    151.08  30.0  3
 AC7  Var_09    C18  C17  C9   C8   -118.45  30.0  1
 AC7  Var_10    C19  C18  C17  C9    172.27  30.0  3
 AC7  Var_11    C20  C19  C18  C17   -72.66  30.0  1
 AC7  Var_12    H24  C24  O5   C7    -63.65  30.0  3
 AC7  Var_13    H25  C25  O7   C16   -60.09  30.0  3
 AC7  Var_14    H21  C21  O3   C20    59.76  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
 AC7  plan-1  C1   0.020
 AC7  plan-1  O1   0.020
 AC7  plan-1  C2   0.020
 AC7  plan-1  C3   0.020
 AC7  plan-1  C4   0.020
 AC7  plan-1  C5   0.020
 AC7  plan-1  C6   0.020
 AC7  plan-1  C7   0.020
 AC7  plan-1  C8   0.020
 AC7  plan-1  N69  0.020
 AC7  plan-1  C77  0.020
 AC7  plan-1  H1   0.020
 AC7  plan-1  H5   0.020
 AC7  plan-2  C8   0.020
 AC7  plan-2  C10  0.020
 AC7  plan-2  C11  0.020
 AC7  plan-2  C12  0.020
 AC7  plan-2  C13  0.020
 AC7  plan-2  C14  0.020
 AC7  plan-2  C15  0.020
 AC7  plan-2  C16  0.020
 AC7  plan-2  N74  0.020
 AC7  plan-2  C82  0.020
 AC7  plan-2  H12  0.020
 AC7  plan-2  H14  0.020
 AC7  plan-2  O2   0.020
 AC7  plan-3  C2   0.020
 AC7  plan-3  C7   0.020
 AC7  plan-3  O35  0.020
 AC7  plan-3  O5   0.020
 AC7  plan-4  C6   0.020
 AC7  plan-4  C8   0.020
 AC7  plan-4  C9   0.020
 AC7  plan-4  C13  0.020
 AC7  plan-4  C17  0.020
 AC7  plan-4  H9   0.020
 AC7  plan-5  C15  0.020
 AC7  plan-5  C16  0.020
 AC7  plan-5  O36  0.020
 AC7  plan-5  O7   0.020
 AC7  plan-6  C19  0.020
 AC7  plan-6  C20  0.020
 AC7  plan-6  O37  0.020
 AC7  plan-6  O3   0.020

