# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 01:38:55 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
#
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
 6Z7  6Z7  7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium  ligand  53  29  .  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_6Z7
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
 6Z7  C1    C  CH3   0  -0.438   9.2010   1.3188   0.8184
 6Z7  O2    O  O2    0  -0.473   8.2261   0.2963   0.7614
 6Z7  C3    C  CR6   0   0.413   6.9883   0.6050   0.3365
 6Z7  C4    C  CR16  0  -0.497   6.5972   1.8880  -0.0280
 6Z7  C5    C  CR6   0   0.401   5.2887   2.0875  -0.4669
 6Z7  O6    O  OH1   0  -0.633   4.9585   3.3411  -0.8314
 6Z7  C7    C  CR16  0  -0.498   4.3793   1.0414  -0.5413
 6Z7  C8    C  CR6   0   0.404   4.7815  -0.2373  -0.1447
 6Z7  N9    N  NH1   0  -0.801   3.9366  -1.3367  -0.2279
 6Z7  C10   C  CR6   0   0.379   2.5688  -1.3932  -0.1236
 6Z7  C11   C  CR16  0  -0.343   1.9196  -2.5625  -0.5502
 6Z7  C12   C  CR16  0  -0.251   0.5521  -2.6903  -0.4483
 6Z7  C13   C  CR6   0  -0.077  -0.2345  -1.6534   0.0576
 6Z7  C14   C  CR16  0  -0.287   0.4143  -0.5032   0.5059
 6Z7  C15   C  CR16  0  -0.320   1.7883  -0.3709   0.4306
 6Z7  C16   C  C     0   0.528  -1.7035  -1.8511   0.1296
 6Z7  O17   O  O     0  -0.466  -2.2004  -2.9656   0.1405
 6Z7  N18   N  NH1   0  -0.769  -2.4404  -0.7059   0.1637
 6Z7  C19   C  CR6   0   0.398  -3.8278  -0.5709   0.2414
 6Z7  C20   C  CR16  0  -0.304  -4.6937  -1.5717   0.6903
 6Z7  C21   C  CR16  0  -0.285  -6.0525  -1.3194   0.7498
 6Z7  C22   C  CR6   0   0.068  -6.5979  -0.0926   0.3843
 6Z7  C23   C  CH2   0  -0.517  -8.0840   0.1383   0.4394
 6Z7  C24   C  CH2   0  -0.338  -8.4327   1.6096   0.4335
 6Z7  N25   N  NT2   1  -0.649  -7.6822   2.2838  -0.6613
 6Z7  C26   C  CH2   0  -0.357  -6.2173   2.2702  -0.4345
 6Z7  C27   C  CR6   0   0.061  -5.7290   0.9011  -0.0564
 6Z7  C28   C  CR16  0  -0.391  -4.3645   0.6590  -0.1286
 6Z7  C29   C  CR16  0  -0.473   6.0836  -0.4553   0.2921
 6Z7  HN25  H  HNT2  0   0.470  -7.9070   1.8440  -1.5554
 6Z7  HN2A  H  HNT2  0   0.485  -7.9938   3.2510  -0.7525
 6Z7  H1    H  HCH3  0   0.230   9.3824   1.7646  -0.1629
 6Z7  H1A   H  HCH3  0   0.229   8.9245   2.1102   1.5197
 6Z7  H1B   H  HCH3  0   0.261  10.1189   0.8505   1.1649
 6Z7  H4    H  HCR6  0   0.282   7.2722   2.7320   0.0085
 6Z7  HO6   H  HOH1  0   0.475   4.0377   3.3776  -1.1128
 6Z7  H7    H  HCR6  0   0.286   3.3883   1.2171  -0.9400
 6Z7  HN9   H  HNH1  0   0.406   4.3985  -2.2239  -0.3521
 6Z7  H11   H  HCR6  0   0.270   2.5024  -3.3740  -0.9693
 6Z7  H12   H  HCR6  0   0.261   0.0848  -3.6044  -0.7893
 6Z7  H14   H  HCR6  0   0.261  -0.1389   0.3066   0.9654
 6Z7  H15   H  HCR6  0   0.285   2.2484   0.5207   0.8306
 6Z7  HN18  H  HNH1  0   0.421  -1.9474   0.1536  -0.0221
 6Z7  H20   H  HCR6  0   0.279  -4.3236  -2.5348   0.9998
 6Z7  H21   H  HCR6  0   0.259  -6.7098  -2.1058   1.1015
 6Z7  H23   H  HCH2  0   0.278  -8.5715  -0.3579  -0.4053
 6Z7  H23A  H  HCH2  0   0.288  -8.5063  -0.3067   1.3412
 6Z7  H24   H  HCH2  0   0.313  -9.4920   1.7780   0.2596
 6Z7  H24A  H  HCH2  0   0.303  -8.1432   2.1026   1.3604
 6Z7  H26   H  HCH2  0   0.316  -5.7422   2.6294  -1.3452
 6Z7  H26A  H  HCH2  0   0.317  -6.0188   2.9920   0.3580
 6Z7  H28   H  HCR6  0   0.272  -3.7056   1.4455  -0.4817
 6Z7  H29   H  HCR6  0   0.267   6.4002  -1.4446   0.5994

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
 6Z7  C1   O2    single    1.414  0.020  1.414
 6Z7  C1   H1    single    0.970  0.020  1.090
 6Z7  C1   H1A   single    0.970  0.020  1.090
 6Z7  C1   H1B   single    0.970  0.020  1.090
 6Z7  O2   C3    single    1.345  0.020  1.345
 6Z7  C3   C4    aromatic  1.390  0.020  1.390
 6Z7  C3   C29   aromatic  1.395  0.020  1.395
 6Z7  C4   C5    aromatic  1.394  0.020  1.394
 6Z7  C4   H4    single    0.930  0.020  1.080
 6Z7  C5   O6    single    1.347  0.020  1.347
 6Z7  C5   C7    aromatic  1.388  0.020  1.388
 6Z7  O6   HO6   single    0.850  0.020  0.980
 6Z7  C7   C8    aromatic  1.398  0.020  1.398
 6Z7  C7   H7    single    0.930  0.020  1.080
 6Z7  C8   N9    single    1.389  0.020  1.389
 6Z7  C8   C29   aromatic  1.391  0.020  1.391
 6Z7  N9   C10   single    1.373  0.020  1.373
 6Z7  N9   HN9   single    0.860  0.020  1.020
 6Z7  C10  C11   aromatic  1.404  0.020  1.404
 6Z7  C10  C15   aromatic  1.401  0.020  1.401
 6Z7  C11  C12   aromatic  1.377  0.020  1.377
 6Z7  C11  H11   single    0.930  0.020  1.080
 6Z7  C12  C13   aromatic  1.396  0.020  1.396
 6Z7  C12  H12   single    0.930  0.020  1.080
 6Z7  C13  C14   aromatic  1.395  0.020  1.395
 6Z7  C13  C16   single    1.484  0.020  1.484
 6Z7  C14  C15   aromatic  1.382  0.020  1.382
 6Z7  C14  H14   single    0.930  0.020  1.080
 6Z7  C15  H15   single    0.930  0.020  1.080
 6Z7  C16  O17   double    1.220  0.020  1.220
 6Z7  C16  N18   single    1.362  0.020  1.362
 6Z7  N18  C19   single    1.396  0.020  1.396
 6Z7  N18  HN18  single    0.860  0.020  1.020
 6Z7  C19  C20   aromatic  1.397  0.020  1.397
 6Z7  C19  C28   aromatic  1.392  0.020  1.392
 6Z7  C20  C21   aromatic  1.383  0.020  1.383
 6Z7  C20  H20   single    0.930  0.020  1.080
 6Z7  C21  C22   aromatic  1.391  0.020  1.391
 6Z7  C21  H21   single    0.930  0.020  1.080
 6Z7  C22  C23   single    1.505  0.020  1.505
 6Z7  C22  C27   aromatic  1.392  0.020  1.392
 6Z7  C23  C24   single    1.512  0.020  1.512
 6Z7  C23  H23   single    0.970  0.020  1.090
 6Z7  C23  H23A  single    0.970  0.020  1.090
 6Z7  C24  N25   single    1.489  0.020  1.489
 6Z7  C24  H24   single    0.970  0.020  1.090
 6Z7  C24  H24A  single    0.970  0.020  1.090
 6Z7  N25  C26   single    1.482  0.020  1.482
 6Z7  N25  HN25  single    0.890  0.020  1.040
 6Z7  N25  HN2A  single    0.890  0.020  1.040
 6Z7  C26  C27   single    1.502  0.020  1.502
 6Z7  C26  H26   single    0.970  0.020  1.090
 6Z7  C26  H26A  single    0.970  0.020  1.090
 6Z7  C27  C28   aromatic  1.388  0.020  1.388
 6Z7  C28  H28   single    0.930  0.020  1.080
 6Z7  C29  H29   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
 6Z7  H1B   C1   H1A   108.73  3.000
 6Z7  H1B   C1   H1    108.77  3.000
 6Z7  H1A   C1   H1    108.83  3.000
 6Z7  H1B   C1   O2    106.47  3.000
 6Z7  H1A   C1   O2    112.02  3.000
 6Z7  H1    C1   O2    111.91  3.000
 6Z7  C3    O2   C1    118.78  3.000
 6Z7  C29   C3   C4    120.72  3.000
 6Z7  C29   C3   O2    115.64  3.000
 6Z7  C4    C3   O2    123.63  3.000
 6Z7  H4    C4   C5    119.00  3.000
 6Z7  H4    C4   C3    122.41  3.000
 6Z7  C5    C4   C3    118.60  3.000
 6Z7  C7    C5   O6    121.76  3.000
 6Z7  C7    C5   C4    121.59  3.000
 6Z7  O6    C5   C4    116.64  3.000
 6Z7  HO6   O6   C5    110.41  3.000
 6Z7  H7    C7   C8    121.09  3.000
 6Z7  H7    C7   C5    119.81  3.000
 6Z7  C8    C7   C5    119.05  3.000
 6Z7  C29   C8   N9    117.67  3.000
 6Z7  C29   C8   C7    120.13  3.000
 6Z7  N9    C8   C7    122.14  3.000
 6Z7  HN9   N9   C10   115.45  3.000
 6Z7  HN9   N9   C8    115.17  3.000
 6Z7  C10   N9   C8    129.35  3.000
 6Z7  C15   C10  C11   118.07  3.000
 6Z7  C15   C10  N9    123.73  3.000
 6Z7  C11   C10  N9    118.16  3.000
 6Z7  H11   C11  C12   119.55  3.000
 6Z7  H11   C11  C10   119.52  3.000
 6Z7  C12   C11  C10   120.93  3.000
 6Z7  H12   C12  C13   119.88  3.000
 6Z7  H12   C12  C11   118.95  3.000
 6Z7  C13   C12  C11   121.15  3.000
 6Z7  C16   C13  C14   123.70  3.000
 6Z7  C16   C13  C12   118.44  3.000
 6Z7  C14   C13  C12   117.83  3.000
 6Z7  H14   C14  C15   117.34  3.000
 6Z7  H14   C14  C13   121.03  3.000
 6Z7  C15   C14  C13   121.59  3.000
 6Z7  H15   C15  C14   118.83  3.000
 6Z7  H15   C15  C10   120.77  3.000
 6Z7  C14   C15  C10   120.37  3.000
 6Z7  N18   C16  O17   123.18  3.000
 6Z7  N18   C16  C13   115.13  3.000
 6Z7  O17   C16  C13   121.68  3.000
 6Z7  HN18  N18  C19   114.44  3.000
 6Z7  HN18  N18  C16   116.59  3.000
 6Z7  C19   N18  C16   128.34  3.000
 6Z7  C28   C19  C20   118.64  3.000
 6Z7  C28   C19  N18   116.99  3.000
 6Z7  C20   C19  N18   124.36  3.000
 6Z7  H20   C20  C21   119.22  3.000
 6Z7  H20   C20  C19   121.32  3.000
 6Z7  C21   C20  C19   119.46  3.000
 6Z7  H21   C21  C22   119.17  3.000
 6Z7  H21   C21  C20   118.52  3.000
 6Z7  C22   C21  C20   122.31  3.000
 6Z7  C27   C22  C23   121.24  3.000
 6Z7  C27   C22  C21   117.90  3.000
 6Z7  C23   C22  C21   120.84  3.000
 6Z7  H23A  C23  H23   106.31  3.000
 6Z7  H23A  C23  C24   108.12  3.000
 6Z7  H23   C23  C24   109.60  3.000
 6Z7  H23A  C23  C22   110.49  3.000
 6Z7  H23   C23  C22   110.00  3.000
 6Z7  C24   C23  C22   112.14  3.000
 6Z7  H24A  C24  H24   108.98  3.000
 6Z7  H24A  C24  N25   106.68  3.000
 6Z7  H24   C24  N25   107.67  3.000
 6Z7  H24A  C24  C23   112.08  3.000
 6Z7  H24   C24  C23   112.09  3.000
 6Z7  N25   C24  C23   109.10  3.000
 6Z7  HN2A  N25  HN25  105.23  3.000
 6Z7  HN2A  N25  C26   108.91  3.000
 6Z7  HN25  N25  C26   110.33  3.000
 6Z7  HN2A  N25  C24   109.95  3.000
 6Z7  HN25  N25  C24   109.74  3.000
 6Z7  C26   N25  C24   112.43  3.000
 6Z7  H26A  C26  H26   108.08  3.000
 6Z7  H26A  C26  C27   111.18  3.000
 6Z7  H26   C26  C27   111.69  3.000
 6Z7  H26A  C26  N25   106.56  3.000
 6Z7  H26   C26  N25   107.48  3.000
 6Z7  C27   C26  N25   111.60  3.000
 6Z7  C28   C27  C26   117.75  3.000
 6Z7  C28   C27  C22   120.39  3.000
 6Z7  C26   C27  C22   121.85  3.000
 6Z7  H28   C28  C27   119.18  3.000
 6Z7  H28   C28  C19   119.52  3.000
 6Z7  C27   C28  C19   121.30  3.000
 6Z7  H29   C29  C8    120.39  3.000
 6Z7  H29   C29  C3    119.72  3.000
 6Z7  C8    C29  C3    119.89  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
 6Z7  CONST_01  C7    C5   C4   C3     0.00   0.0  0
 6Z7  CONST_02  C7    C8   C29  C3     0.00   0.0  0
 6Z7  CONST_03  C8    C29  C3   C4     0.00   0.0  0
 6Z7  CONST_04  C8    C7   C5   C4     0.00   0.0  0
 6Z7  CONST_05  C29   C3   C4   C5     0.00   0.0  0
 6Z7  CONST_06  C29   C8   C7   C5     0.00   0.0  0
 6Z7  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 6Z7  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 6Z7  CONST_09  C14   C15  C10  C11    0.00   0.0  0
 6Z7  CONST_10  C14   C13  C12  C11    0.00   0.0  0
 6Z7  CONST_11  C15   C10  C11  C12    0.00   0.0  0
 6Z7  CONST_12  C15   C14  C13  C12    0.00   0.0  0
 6Z7  CONST_13  C22   C21  C20  C19    0.00   0.0  0
 6Z7  CONST_14  C22   C27  C28  C19    0.00   0.0  0
 6Z7  CONST_15  C27   C28  C19  C20    0.00   0.0  0
 6Z7  CONST_16  C27   C22  C21  C20    0.00   0.0  0
 6Z7  CONST_17  C28   C19  C20  C21    0.00   0.0  0
 6Z7  CONST_18  C28   C27  C22  C21    0.00   0.0  0
 6Z7  CONST_19  C5    C4   C3   O2   180.00   0.0  0
 6Z7  CONST_20  C8    C29  C3   O2   180.00   0.0  0
 6Z7  CONST_21  O6    C5   C4   C3   180.00   0.0  0
 6Z7  CONST_22  N9    C8   C29  C3   180.00   0.0  0
 6Z7  CONST_23  N9    C8   C7   C5   180.00   0.0  0
 6Z7  CONST_24  C8    C7   C5   O6   180.00   0.0  0
 6Z7  CONST_25  C12   C11  C10  N9   180.00   0.0  0
 6Z7  CONST_26  C14   C15  C10  N9   180.00   0.0  0
 6Z7  CONST_27  C16   C13  C12  C11  180.00   0.0  0
 6Z7  CONST_28  C16   C13  C14  C15  180.00   0.0  0
 6Z7  CONST_29  C21   C20  C19  N18  180.00   0.0  0
 6Z7  CONST_30  C27   C28  C19  N18  180.00   0.0  0
 6Z7  CONST_31  H29   C29  C3   C4   180.00   0.0  0
 6Z7  CONST_32  H7    C7   C5   C4   180.00   0.0  0
 6Z7  CONST_33  H4    C4   C5   C7   180.00   0.0  0
 6Z7  CONST_34  H12   C12  C11  C10  180.00   0.0  0
 6Z7  CONST_35  H14   C14  C15  C10  180.00   0.0  0
 6Z7  CONST_36  H15   C15  C10  C11  180.00   0.0  0
 6Z7  CONST_37  H11   C11  C12  C13  180.00   0.0  0
 6Z7  CONST_38  H21   C21  C20  C19  180.00   0.0  0
 6Z7  CONST_39  H28   C28  C19  C20  180.00   0.0  0
 6Z7  CONST_40  H20   C20  C21  C22  180.00   0.0  0
 6Z7  CONST_41  C19   N18  C16  C13  180.00   0.0  0
 6Z7  CONST_44  HN18  N18  C19  C20  180.00   0.0  0
 6Z7  CONST_45  C19   N18  C16  O17    0.00   0.0  0
 6Z7  Var_01    C24   C23  C22  C21  161.94  30.0  1
 6Z7  Var_02    N25   C24  C23  C22   48.62  30.0  1
 6Z7  Var_03    N25   C26  C27  C22  -16.76  30.0  1
 6Z7  Var_04    C26   N25  C24  C23  -65.50  30.0  1
 6Z7  Var_05    C27   C26  N25  C24   48.05  30.0  1
 6Z7  Var_06    C10   N9   C8   C7   -30.41  30.0  2
 6Z7  Var_07    C11   C10  N9   C8   165.32  30.0  2
 6Z7  Var_08    C4    C3   O2   C1    -1.39  30.0  2
 6Z7  Var_09    O17   C16  C13  C12   21.61  30.0  2
 6Z7  Var_10    H1    C1   O2   C3   -60.19  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
 6Z7  plan-1  O2    0.020
 6Z7  plan-1  C3    0.020
 6Z7  plan-1  C4    0.020
 6Z7  plan-1  C5    0.020
 6Z7  plan-1  O6    0.020
 6Z7  plan-1  C7    0.020
 6Z7  plan-1  C8    0.020
 6Z7  plan-1  N9    0.020
 6Z7  plan-1  C29   0.020
 6Z7  plan-1  H4    0.020
 6Z7  plan-1  H7    0.020
 6Z7  plan-1  H29   0.020
 6Z7  plan-2  N9    0.020
 6Z7  plan-2  C10   0.020
 6Z7  plan-2  C11   0.020
 6Z7  plan-2  C12   0.020
 6Z7  plan-2  C13   0.020
 6Z7  plan-2  C14   0.020
 6Z7  plan-2  C15   0.020
 6Z7  plan-2  C16   0.020
 6Z7  plan-2  H11   0.020
 6Z7  plan-2  H12   0.020
 6Z7  plan-2  H14   0.020
 6Z7  plan-2  H15   0.020
 6Z7  plan-3  N18   0.020
 6Z7  plan-3  C19   0.020
 6Z7  plan-3  C20   0.020
 6Z7  plan-3  C21   0.020
 6Z7  plan-3  C22   0.020
 6Z7  plan-3  C23   0.020
 6Z7  plan-3  C26   0.020
 6Z7  plan-3  C27   0.020
 6Z7  plan-3  C28   0.020
 6Z7  plan-3  H20   0.020
 6Z7  plan-3  H21   0.020
 6Z7  plan-3  H28   0.020
 6Z7  plan-4  C13   0.020
 6Z7  plan-4  C16   0.020
 6Z7  plan-4  O17   0.020
 6Z7  plan-4  N18   0.020
 6Z7  plan-4  C19   0.020
 6Z7  plan-4  HN18  0.020

