# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:17:37 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]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
 47W  47W  1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium  ligand  56  29  .  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_47W
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
 47W  C1    C  CH3   0  -0.448  -3.3306   3.0695   0.0613
 47W  O2    O  O2    0  -0.447  -3.9789   1.8941   0.5244
 47W  C3    C  CR6   0   0.376  -3.2410   0.8097   0.8251
 47W  C4    C  CR16  0  -0.434  -1.8624   0.7611   0.7296
 47W  C5    C  CR6   0   0.356  -1.1889  -0.4219   1.0495
 47W  O6    O  O2    0  -0.399   0.1485  -0.3687   0.9259
 47W  C7    C  CH2   0  -0.403   0.8884  -1.5509   1.1854
 47W  C8    C  CSP   0   0.001   2.2861  -1.2794   0.8926
 47W  C9    C  CSP   0   0.142   3.4470  -1.0948   0.6340
 47W  C10   C  CR6   0   0.009   4.8217  -0.8742   0.3331
 47W  C11   C  CR16  0  -0.325   5.8000  -1.7868   0.8136
 47W  C12   C  CR16  0  -0.230   7.1238  -1.6043   0.5373
 47W  C13   C  CR66  0   0.084   7.5468  -0.4953  -0.2312
 47W  C14   C  CR16  0  -0.312   8.8949  -0.2381  -0.5578
 47W  C15   C  CR16  0  -0.078   9.2004   0.8644  -1.3060
 47W  N16   N  N     0  -0.351   8.2766   1.7412  -1.7622
 47W  C17   C  CR16  0  -0.090   7.0245   1.5197  -1.4710
 47W  C18   C  CR66  0  -0.043   6.5758   0.4163  -0.7054
 47W  C19   C  CR16  0  -0.308   5.2127   0.2121  -0.4158
 47W  C20   C  CR16  0  -0.357  -1.8932  -1.5474   1.4594
 47W  C21   C  CR16  0  -0.294  -3.2784  -1.4771   1.5323
 47W  C22   C  CR6   0   0.061  -3.9725  -0.3207   1.2263
 47W  C23   C  CH2   0  -0.427  -5.4600  -0.2670   1.3408
 47W  N24   N  NT1   1  -0.509  -6.1216   0.0734   0.0309
 47W  C26   C  CH2   0  -0.364  -7.6028   0.1168   0.1784
 47W  C27   C  CH2   0  -0.368  -8.2638   0.5251  -1.1157
 47W  N28   N  NT2   1  -0.633  -7.8700  -0.3977  -2.2104
 47W  C31   C  CH2   0  -0.363  -6.3943  -0.4658  -2.3647
 47W  C32   C  CH2   0  -0.317  -5.7427  -0.8635  -1.0624
 47W  HN24  H  HNT1  0   0.456  -5.7908   1.0141  -0.2112
 47W  HN28  H  HNT2  0   0.489  -8.2532  -1.3318  -2.0448
 47W  HN2A  H  HNT2  0   0.500  -8.2914  -0.0863  -3.0874
 47W  H1    H  HCH3  0   0.261  -2.7785   2.8835  -0.8615
 47W  H1A   H  HCH3  0   0.252  -4.1149   3.7955  -0.1321
 47W  H1B   H  HCH3  0   0.235  -2.6495   3.4720   0.8138
 47W  H4    H  HCR6  0   0.295  -1.2861   1.6192   0.4106
 47W  H7    H  HCH2  0   0.276   0.7794  -1.8604   2.2307
 47W  H7A   H  HCH2  0   0.272   0.5372  -2.3796   0.5599
 47W  H11   H  HCR6  0   0.257   5.4822  -2.6346   1.4060
 47W  H12   H  HCR6  0   0.274   7.8588  -2.3082   0.9065
 47W  H14   H  HCR6  0   0.274   9.6773  -0.9061  -0.2212
 47W  H15   H  HCR6  0   0.227  10.2290   1.0805  -1.5686
 47W  H17   H  HCR6  0   0.276   6.2930   2.2308  -1.8449
 47W  H19   H  HCR6  0   0.266   4.4774   0.9157  -0.7859
 47W  H20   H  HCR6  0   0.298  -1.4027  -2.4728   1.7251
 47W  H21   H  HCR6  0   0.250  -3.8277  -2.3563   1.8460
 47W  H23   H  HCH2  0   0.319  -5.8611  -1.2295   1.6561
 47W  H23A  H  HCH2  0   0.334  -5.8005   0.4921   2.0458
 47W  H26   H  HCH2  0   0.303  -7.9276  -0.8708   0.5059
 47W  H26A  H  HCH2  0   0.344  -7.8493   0.8411   0.9510
 47W  H27   H  HCH2  0   0.316  -9.3442   0.4873  -1.0055
 47W  H27A  H  HCH2  0   0.340  -7.9764   1.5306  -1.4195
 47W  H31   H  HCH2  0   0.330  -6.1630  -1.2035  -3.1284
 47W  H31A  H  HCH2  0   0.343  -6.0593   0.5113  -2.7099
 47W  H32   H  HCH2  0   0.366  -4.6623  -0.8453  -1.1880
 47W  H32A  H  HCH2  0   0.320  -6.0373  -1.8656  -0.7488

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
 47W  C1   O2    single    1.420  0.020  1.420
 47W  C1   H1    single    0.970  0.020  1.090
 47W  C1   H1A   single    0.970  0.020  1.090
 47W  C1   H1B   single    0.970  0.020  1.090
 47W  O2   C3    single    1.346  0.020  1.346
 47W  C3   C4    aromatic  1.383  0.020  1.383
 47W  C3   C22   aromatic  1.405  0.020  1.405
 47W  C4   C5    aromatic  1.398  0.020  1.398
 47W  C4   H4    single    0.930  0.020  1.080
 47W  C5   O6    single    1.344  0.020  1.344
 47W  C5   C20   aromatic  1.390  0.020  1.390
 47W  O6   C7    single    1.419  0.020  1.419
 47W  C7   C8    single    1.454  0.020  1.454
 47W  C7   H7    single    0.970  0.020  1.090
 47W  C7   H7A   single    0.970  0.020  1.090
 47W  C8   C9    triple    1.204  0.020  1.204
 47W  C9   C10   single    1.424  0.020  1.424
 47W  C10  C11   aromatic  1.422  0.020  1.422
 47W  C10  C19   aromatic  1.376  0.020  1.376
 47W  C11  C12   aromatic  1.365  0.020  1.365
 47W  C11  H11   single    0.930  0.020  1.080
 47W  C12  C13   aromatic  1.414  0.020  1.414
 47W  C12  H12   single    0.930  0.020  1.080
 47W  C13  C14   aromatic  1.411  0.020  1.411
 47W  C13  C18   aromatic  1.414  0.020  1.414
 47W  C14  C15   aromatic  1.367  0.020  1.367
 47W  C14  H14   single    0.930  0.020  1.080
 47W  C15  N16   aromatic  1.353  0.020  1.353
 47W  C15  H15   single    0.930  0.020  1.080
 47W  N16  C17   aromatic  1.304  0.020  1.304
 47W  C17  C18   aromatic  1.416  0.020  1.416
 47W  C17  H17   single    0.930  0.020  1.080
 47W  C18  C19   aromatic  1.408  0.020  1.408
 47W  C19  H19   single    0.930  0.020  1.080
 47W  C20  C21   aromatic  1.389  0.020  1.389
 47W  C20  H20   single    0.930  0.020  1.080
 47W  C21  C22   aromatic  1.383  0.020  1.383
 47W  C21  H21   single    0.930  0.020  1.080
 47W  C22  C23   single    1.493  0.020  1.493
 47W  C23  N24   single    1.506  0.020  1.506
 47W  C23  H23   single    0.970  0.020  1.090
 47W  C23  H23A  single    0.970  0.020  1.090
 47W  N24  C26   single    1.489  0.020  1.489
 47W  N24  C32   single    1.489  0.020  1.489
 47W  N24  HN24  single    0.890  0.020  1.040
 47W  C26  C27   single    1.509  0.020  1.509
 47W  C26  H26   single    0.970  0.020  1.090
 47W  C26  H26A  single    0.970  0.020  1.090
 47W  C27  N28   single    1.485  0.020  1.485
 47W  C27  H27   single    0.970  0.020  1.090
 47W  C27  H27A  single    0.970  0.020  1.090
 47W  N28  C31   single    1.485  0.020  1.485
 47W  N28  HN28  single    0.890  0.020  1.040
 47W  N28  HN2A  single    0.890  0.020  1.040
 47W  C31  C32   single    1.509  0.020  1.509
 47W  C31  H31   single    0.970  0.020  1.090
 47W  C31  H31A  single    0.970  0.020  1.090
 47W  C32  H32   single    0.970  0.020  1.090
 47W  C32  H32A  single    0.970  0.020  1.090

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
 47W  H1B   C1   H1A   109.07  3.000
 47W  H1B   C1   H1    109.27  3.000
 47W  H1A   C1   H1    109.19  3.000
 47W  H1B   C1   O2    111.42  3.000
 47W  H1A   C1   O2    106.36  3.000
 47W  H1    C1   O2    111.45  3.000
 47W  C3    O2   C1    119.31  3.000
 47W  C22   C3   C4    120.70  3.000
 47W  C22   C3   O2    115.26  3.000
 47W  C4    C3   O2    124.02  3.000
 47W  H4    C4   C5    118.81  3.000
 47W  H4    C4   C3    121.58  3.000
 47W  C5    C4   C3    119.61  3.000
 47W  C20   C5   O6    124.30  3.000
 47W  C20   C5   C4    120.57  3.000
 47W  O6    C5   C4    115.13  3.000
 47W  C7    O6   C5    117.98  3.000
 47W  H7A   C7   H7    107.40  3.000
 47W  H7A   C7   C8    109.53  3.000
 47W  H7    C7   C8    109.91  3.000
 47W  H7A   C7   O6    111.02  3.000
 47W  H7    C7   O6    110.98  3.000
 47W  C8    C7   O6    108.00  3.000
 47W  C9    C8   C7    180.00  3.000
 47W  C10   C9   C8    180.00  3.000
 47W  C19   C10  C11   119.68  3.000
 47W  C19   C10  C9    120.76  3.000
 47W  C11   C10  C9    119.56  3.000
 47W  H11   C11  C12   120.04  3.000
 47W  H11   C11  C10   119.07  3.000
 47W  C12   C11  C10   120.89  3.000
 47W  H12   C12  C13   119.49  3.000
 47W  H12   C12  C11   120.17  3.000
 47W  C13   C12  C11   120.34  3.000
 47W  C18   C13  C14   117.46  3.000
 47W  C18   C13  C12   118.85  3.000
 47W  C14   C13  C12   123.69  3.000
 47W  H14   C14  C15   120.42  3.000
 47W  H14   C14  C13   120.41  3.000
 47W  C15   C14  C13   119.16  3.000
 47W  H15   C15  N16   115.93  3.000
 47W  H15   C15  C14   120.38  3.000
 47W  N16   C15  C14   123.69  3.000
 47W  C17   N16  C15   118.04  3.000
 47W  H17   C17  C18   118.86  3.000
 47W  H17   C17  N16   117.28  3.000
 47W  C18   C17  N16   123.86  3.000
 47W  C19   C18  C17   122.06  3.000
 47W  C19   C18  C13   120.15  3.000
 47W  C17   C18  C13   117.79  3.000
 47W  H19   C19  C18   119.52  3.000
 47W  H19   C19  C10   120.39  3.000
 47W  C18   C19  C10   120.09  3.000
 47W  H20   C20  C21   118.89  3.000
 47W  H20   C20  C5    122.43  3.000
 47W  C21   C20  C5    118.69  3.000
 47W  H21   C21  C22   119.23  3.000
 47W  H21   C21  C20   118.68  3.000
 47W  C22   C21  C20   122.09  3.000
 47W  C23   C22  C21   120.88  3.000
 47W  C23   C22  C3    120.78  3.000
 47W  C21   C22  C3    118.34  3.000
 47W  H23A  C23  H23   108.24  3.000
 47W  H23A  C23  N24   105.53  3.000
 47W  H23   C23  N24   106.84  3.000
 47W  H23A  C23  C22   112.69  3.000
 47W  H23   C23  C22   110.93  3.000
 47W  N24   C23  C22   112.27  3.000
 47W  HN24  N24  C32   108.76  3.000
 47W  HN24  N24  C26   108.50  3.000
 47W  C32   N24  C26   110.13  3.000
 47W  HN24  N24  C23   105.71  3.000
 47W  C32   N24  C23   112.62  3.000
 47W  C26   N24  C23   110.93  3.000
 47W  H26A  C26  H26   108.82  3.000
 47W  H26A  C26  C27   109.26  3.000
 47W  H26   C26  C27   111.85  3.000
 47W  H26A  C26  N24   108.37  3.000
 47W  H26   C26  N24   107.44  3.000
 47W  C27   C26  N24   111.01  3.000
 47W  H27A  C27  H27   108.83  3.000
 47W  H27A  C27  N28   107.35  3.000
 47W  H27   C27  N28   108.48  3.000
 47W  H27A  C27  C26   111.92  3.000
 47W  H27   C27  C26   109.81  3.000
 47W  N28   C27  C26   110.35  3.000
 47W  HN2A  N28  HN28  105.23  3.000
 47W  HN2A  N28  C31   109.56  3.000
 47W  HN28  N28  C31   110.31  3.000
 47W  HN2A  N28  C27   109.51  3.000
 47W  HN28  N28  C27   110.40  3.000
 47W  C31   N28  C27   111.63  3.000
 47W  H31A  C31  H31   108.71  3.000
 47W  H31A  C31  C32   112.15  3.000
 47W  H31   C31  C32   109.61  3.000
 47W  H31A  C31  N28   107.30  3.000
 47W  H31   C31  N28   108.39  3.000
 47W  C32   C31  N28   110.57  3.000
 47W  H32A  C32  H32   108.47  3.000
 47W  H32A  C32  C31   111.94  3.000
 47W  H32   C32  C31   108.94  3.000
 47W  H32A  C32  N24   107.36  3.000
 47W  H32   C32  N24   109.09  3.000
 47W  C31   C32  N24   110.97  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
 47W  CONST_01  C20  C5   C4   C3     0.00   0.0  0
 47W  CONST_02  C20  C21  C22  C3     0.00   0.0  0
 47W  CONST_03  C21  C22  C3   C4     0.00   0.0  0
 47W  CONST_04  C21  C20  C5   C4     0.00   0.0  0
 47W  CONST_05  C22  C3   C4   C5     0.00   0.0  0
 47W  CONST_06  C22  C21  C20  C5     0.00   0.0  0
 47W  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 47W  CONST_08  C13  C18  C19  C10    0.00   0.0  0
 47W  CONST_09  C17  C18  C19  C10  180.00   0.0  0
 47W  CONST_10  C18  C19  C10  C11    0.00   0.0  0
 47W  CONST_11  C14  C13  C12  C11  180.00   0.0  0
 47W  CONST_12  C18  C13  C12  C11    0.00   0.0  0
 47W  CONST_13  C19  C10  C11  C12    0.00   0.0  0
 47W  CONST_14  C15  C14  C13  C12  180.00   0.0  0
 47W  CONST_15  C17  C18  C13  C12  180.00   0.0  0
 47W  CONST_16  C19  C18  C13  C12    0.00   0.0  0
 47W  CONST_17  N16  C15  C14  C13    0.00   0.0  0
 47W  CONST_18  N16  C17  C18  C13    0.00   0.0  0
 47W  CONST_19  C17  C18  C13  C14    0.00   0.0  0
 47W  CONST_20  C19  C18  C13  C14  180.00   0.0  0
 47W  CONST_21  C17  N16  C15  C14    0.00   0.0  0
 47W  CONST_22  C18  C13  C14  C15    0.00   0.0  0
 47W  CONST_23  C18  C17  N16  C15    0.00   0.0  0
 47W  CONST_24  C19  C18  C17  N16  180.00   0.0  0
 47W  CONST_25  C5   C4   C3   O2   180.00   0.0  0
 47W  CONST_26  C21  C22  C3   O2   180.00   0.0  0
 47W  CONST_27  O6   C5   C4   C3   180.00   0.0  0
 47W  CONST_28  C23  C22  C3   C4   180.00   0.0  0
 47W  CONST_29  C21  C20  C5   O6   180.00   0.0  0
 47W  CONST_30  C12  C11  C10  C9   180.00   0.0  0
 47W  CONST_31  C18  C19  C10  C9   180.00   0.0  0
 47W  CONST_32  C23  C22  C21  C20  180.00   0.0  0
 47W  CONST_33  H21  C21  C22  C3   180.00   0.0  0
 47W  CONST_34  H20  C20  C5   C4   180.00   0.0  0
 47W  CONST_35  H12  C12  C11  C10  180.00   0.0  0
 47W  CONST_36  H19  C19  C10  C11  180.00   0.0  0
 47W  CONST_37  H14  C14  C13  C12    0.00   0.0  0
 47W  CONST_38  H11  C11  C12  C13  180.00   0.0  0
 47W  CONST_39  H15  C15  C14  C13  180.00   0.0  0
 47W  CONST_40  H17  C17  C18  C13  180.00   0.0  0
 47W  CONST_41  H4   C4   C5   C20  180.00   0.0  0
 47W  Var_01    N28  C27  C26  N24   56.77  30.0  1
 47W  Var_02    N28  C31  C32  N24  -56.41  30.0  1
 47W  Var_03    C31  N28  C27  C26  -56.06  30.0  1
 47W  Var_04    C32  C31  N28  C27   55.95  30.0  1
 47W  Var_05    N24  C23  C22  C3    60.17  30.0  2
 47W  Var_06    C4   C3   O2   C1     0.87  30.0  2
 47W  Var_07    C20  C5   O6   C7     2.30  30.0  2
 47W  Var_08    C8   C7   O6   C5   175.80  30.0  3
 47W  Var_09    H1   C1   O2   C3    60.08  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 47W  chir_01  N24  C23  C26  C32  positiv

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
 47W  plan-1  O2   0.020
 47W  plan-1  C3   0.020
 47W  plan-1  C4   0.020
 47W  plan-1  C5   0.020
 47W  plan-1  O6   0.020
 47W  plan-1  C20  0.020
 47W  plan-1  C21  0.020
 47W  plan-1  C22  0.020
 47W  plan-1  C23  0.020
 47W  plan-1  H4   0.020
 47W  plan-1  H20  0.020
 47W  plan-1  H21  0.020
 47W  plan-2  C8   0.020
 47W  plan-2  C9   0.020
 47W  plan-2  C10  0.020
 47W  plan-2  C11  0.020
 47W  plan-2  C12  0.020
 47W  plan-2  C13  0.020
 47W  plan-2  C14  0.020
 47W  plan-2  C15  0.020
 47W  plan-2  N16  0.020
 47W  plan-2  C17  0.020
 47W  plan-2  C18  0.020
 47W  plan-2  C19  0.020
 47W  plan-2  H11  0.020
 47W  plan-2  H12  0.020
 47W  plan-2  H14  0.020
 47W  plan-2  H15  0.020
 47W  plan-2  H17  0.020
 47W  plan-2  H19  0.020

