# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 16:16:13 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 6-carbamimidoyl-N-[1-(1-methylethyl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
#
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
 155  155  6-carbamimidoyl-N-[1-(1-methylethyl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide  ligand  53  29  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_155
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
 155  N18   N  N     0  -0.649  -0.8844   1.0147   8.4091
 155  C17   C  C     0   0.339  -0.1270   0.0852   7.9687
 155  N19   N  NH2   0  -0.822   0.5274  -0.8473   8.7204
 155  C12   C  CR6   0   0.050   0.1319   0.0109   6.5028
 155  C13   C  CR16  0  -0.347  -0.8024   0.5076   5.6288
 155  C4    C  CR66  0   0.142  -0.5999   0.4463   4.2348
 155  C5    C  CR16  0  -0.298  -1.5576   0.9378   3.3171
 155  C6    C  CR16  0  -0.297  -1.3449   0.8539   1.9708
 155  C1    C  CR6   0  -0.045  -0.1518   0.2808   1.4641
 155  C2    C  CR16  0  -0.336   0.8010  -0.1804   2.3374
 155  C3    C  CR66  0   0.137   0.5970  -0.1224   3.7316
 155  C10   C  CR16  0  -0.297   1.5533  -0.6159   4.6478
 155  C11   C  CR16  0  -0.288   1.3266  -0.5555   5.9940
 155  C20   C  C     0   0.532   0.1324   0.1704   0.0010
 155  O21   O  O     0  -0.459   1.2749   0.1379  -0.4232
 155  N22   N  NH1   0  -0.766  -0.9684   0.0882  -0.7872
 155  C23   C  CR6   0   0.395  -1.0323  -0.0682  -2.1773
 155  C28   C  CR16  0  -0.388   0.0183   0.2254  -3.0430
 155  C27   C  CR66  0   0.081  -0.1345   0.0498  -4.4170
 155  C26   C  CR66  0   0.082  -1.3455  -0.4095  -4.9412
 155  C25   C  CR16  0  -0.308  -2.3890  -0.6908  -4.0714
 155  C24   C  CR16  0  -0.344  -2.2394  -0.5256  -2.7064
 155  C32   C  C     0  -0.534  -1.4417  -0.5899  -6.4243
 155  C33   C  C     0  -0.320  -0.6145   0.4834  -7.1083
 155  N34   N  N     0  -0.382   0.7449   0.5594  -6.6109
 155  C35   C  CR6   0   0.228   0.9614   0.3533  -5.3760
 155  C40   C  CH1   0  -0.332   2.3847   0.4052  -4.8662
 155  C41   C  CH3   0  -0.654   2.8312  -0.9876  -4.4069
 155  C45   C  CH3   0  -0.638   3.3587   0.9630  -5.8937
 155  H18   H  H     0   0.325  -1.0149   0.9359   9.4142
 155  H191  H  HNH2  0   0.393   0.2651  -0.9265   9.6903
 155  H192  H  HNH2  0   0.397   0.7600  -1.7296   8.2950
 155  H13   H  HCR6  0   0.259  -1.7169   0.9432   6.0113
 155  H5    H  HCR6  0   0.266  -2.4671   1.3884   3.6942
 155  H6    H  HCR6  0   0.265  -2.0913   1.2616   1.3004
 155  H2    H  HCR6  0   0.264   1.7213  -0.6112   1.9630
 155  H10   H  HCR6  0   0.264   2.4751  -1.0414   4.2711
 155  H11   H  HCR6  0   0.264   2.0832  -0.9283   6.6722
 155  H22   H  HNH1  0   0.423  -1.8542  -0.0165  -0.3170
 155  H28   H  HCR6  0   0.278   0.9484   0.5975  -2.6481
 155  H25   H  HCR6  0   0.257  -3.3349  -1.0455  -4.4618
 155  H24   H  HCR6  0   0.274  -3.0674  -0.7525  -2.0450
 155  H321  H  H     0   0.257  -2.4790  -0.5493  -6.7605
 155  H322  H  H     0   0.250  -1.0571  -1.5781  -6.7009
 155  H331  H  H     0   0.236  -1.0885   1.4638  -6.9759
 155  H332  H  H     0   0.239  -0.5773   0.3048  -8.1839
 155  H40   H  HCH1  0   0.244   2.4066   1.0695  -3.9953
 155  H411  H  HCH3  0   0.235   3.8569  -0.9513  -4.0377
 155  H412  H  HCH3  0   0.236   2.2076  -1.3846  -3.6064
 155  H413  H  HCH3  0   0.226   2.7992  -1.6935  -5.2386
 155  H451  H  HCH3  0   0.218   3.4287   0.3162  -6.7683
 155  H452  H  HCH3  0   0.227   3.0643   1.9543  -6.2366
 155  H453  H  HCH3  0   0.224   4.3528   1.0394  -5.4510

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
 155  N18  C17   double    1.277  0.020  1.277
 155  N18  H18   single    0.890  0.020  1.040
 155  C17  N19   single    1.365  0.020  1.365
 155  C17  C12   single    1.490  0.020  1.490
 155  N19  H191  single    0.890  0.020  1.040
 155  N19  H192  single    0.890  0.020  1.040
 155  C12  C13   aromatic  1.372  0.020  1.372
 155  C12  C11   aromatic  1.417  0.020  1.417
 155  C13  C4    aromatic  1.410  0.020  1.410
 155  C13  H13   single    0.930  0.020  1.080
 155  C4   C5    aromatic  1.415  0.020  1.415
 155  C4   C3    aromatic  1.417  0.020  1.417
 155  C5   C6    aromatic  1.366  0.020  1.366
 155  C5   H5    single    0.930  0.020  1.080
 155  C6   C1    aromatic  1.417  0.020  1.417
 155  C6   H6    single    0.930  0.020  1.080
 155  C1   C2    aromatic  1.372  0.020  1.372
 155  C1   C20   single    1.495  0.020  1.495
 155  C2   C3    aromatic  1.410  0.020  1.410
 155  C2   H2    single    0.930  0.020  1.080
 155  C3   C10   aromatic  1.413  0.020  1.413
 155  C10  C11   aromatic  1.366  0.020  1.366
 155  C10  H10   single    0.930  0.020  1.080
 155  C11  H11   single    0.930  0.020  1.080
 155  C20  O21   double    1.219  0.020  1.219
 155  C20  N22   single    1.356  0.020  1.356
 155  N22  C23   single    1.400  0.020  1.400
 155  N22  H22   single    0.860  0.020  1.020
 155  C23  C28   aromatic  1.393  0.020  1.393
 155  C23  C24   aromatic  1.395  0.020  1.395
 155  C28  C27   aromatic  1.394  0.020  1.394
 155  C28  H28   single    0.930  0.020  1.080
 155  C27  C26   aromatic  1.397  0.020  1.397
 155  C27  C35   single    1.488  0.020  1.488
 155  C26  C25   aromatic  1.387  0.020  1.387
 155  C26  C32   single    1.497  0.020  1.497
 155  C25  C24   aromatic  1.383  0.020  1.383
 155  C25  H25   single    0.930  0.020  1.080
 155  C24  H24   single    0.930  0.020  1.080
 155  C32  C33   single    1.518  0.020  1.518
 155  C32  H321  single    0.970  0.020  1.090
 155  C32  H322  single    0.970  0.020  1.090
 155  C33  N34   single    1.450  0.020  1.450
 155  C33  H331  single    0.970  0.020  1.090
 155  C33  H332  single    0.970  0.020  1.090
 155  N34  C35   double    1.271  0.020  1.271
 155  C35  C40   single    1.513  0.020  1.513
 155  C40  C41   single    1.533  0.020  1.533
 155  C40  C45   single    1.522  0.020  1.522
 155  C40  H40   single    0.970  0.020  1.090
 155  C41  H411  single    0.970  0.020  1.090
 155  C41  H412  single    0.970  0.020  1.090
 155  C41  H413  single    0.970  0.020  1.090
 155  C45  H451  single    0.970  0.020  1.090
 155  C45  H452  single    0.970  0.020  1.090
 155  C45  H453  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
 155  H18   N18  C17   111.14  3.000
 155  C12   C17  N19   115.10  3.000
 155  C12   C17  N18   118.58  3.000
 155  N19   C17  N18   126.27  3.000
 155  H192  N19  H191  113.45  3.000
 155  H192  N19  C17   118.48  3.000
 155  H191  N19  C17   117.31  3.000
 155  C11   C12  C13   119.35  3.000
 155  C11   C12  C17   121.31  3.000
 155  C13   C12  C17   119.34  3.000
 155  H13   C13  C4    119.21  3.000
 155  H13   C13  C12   119.71  3.000
 155  C4    C13  C12   121.07  3.000
 155  C3    C4   C5    118.74  3.000
 155  C3    C4   C13   119.32  3.000
 155  C5    C4   C13   121.94  3.000
 155  H5    C5   C6    119.98  3.000
 155  H5    C5   C4    119.17  3.000
 155  C6    C5   C4    120.85  3.000
 155  H6    C6   C1    120.74  3.000
 155  H6    C6   C5    118.68  3.000
 155  C1    C6   C5    120.56  3.000
 155  C20   C1   C2    117.78  3.000
 155  C20   C1   C6    122.68  3.000
 155  C2    C1   C6    119.53  3.000
 155  H2    C2   C3    118.76  3.000
 155  H2    C2   C1    120.25  3.000
 155  C3    C2   C1    120.98  3.000
 155  C10   C3   C2    121.91  3.000
 155  C10   C3   C4    118.77  3.000
 155  C2    C3   C4    119.32  3.000
 155  H10   C10  C11   120.09  3.000
 155  H10   C10  C3    119.19  3.000
 155  C11   C10  C3    120.72  3.000
 155  H11   C11  C10   119.09  3.000
 155  H11   C11  C12   120.15  3.000
 155  C10   C11  C12   120.76  3.000
 155  N22   C20  O21   123.83  3.000
 155  N22   C20  C1    114.77  3.000
 155  O21   C20  C1    121.39  3.000
 155  H22   N22  C23   114.28  3.000
 155  H22   N22  C20   116.63  3.000
 155  C23   N22  C20   128.37  3.000
 155  C24   C23  C28   119.09  3.000
 155  C24   C23  N22   116.91  3.000
 155  C28   C23  N22   123.99  3.000
 155  H28   C28  C27   119.99  3.000
 155  H28   C28  C23   119.77  3.000
 155  C27   C28  C23   120.24  3.000
 155  C35   C27  C26   117.63  3.000
 155  C35   C27  C28   121.95  3.000
 155  C26   C27  C28   120.42  3.000
 155  C32   C26  C25   123.25  3.000
 155  C32   C26  C27   117.84  3.000
 155  C25   C26  C27   118.90  3.000
 155  H25   C25  C24   119.30  3.000
 155  H25   C25  C26   119.82  3.000
 155  C24   C25  C26   120.88  3.000
 155  H24   C24  C25   119.65  3.000
 155  H24   C24  C23   119.88  3.000
 155  C25   C24  C23   120.47  3.000
 155  H322  C32  H321  106.82  3.000
 155  H322  C32  C33   109.43  3.000
 155  H321  C32  C33   110.67  3.000
 155  H322  C32  C26   109.64  3.000
 155  H321  C32  C26   111.22  3.000
 155  C33   C32  C26   109.04  3.000
 155  H332  C33  H331  106.26  3.000
 155  H332  C33  N34   108.35  3.000
 155  H331  C33  N34   108.48  3.000
 155  H332  C33  C32   110.31  3.000
 155  H331  C33  C32   110.01  3.000
 155  N34   C33  C32   113.17  3.000
 155  C35   N34  C33   119.00  3.000
 155  C40   C35  N34   118.83  3.000
 155  C40   C35  C27   118.88  3.000
 155  N34   C35  C27   122.29  3.000
 155  H40   C40  C45   107.56  3.000
 155  H40   C40  C41   107.87  3.000
 155  C45   C40  C41   110.42  3.000
 155  H40   C40  C35   107.91  3.000
 155  C45   C40  C35   112.79  3.000
 155  C41   C40  C35   110.11  3.000
 155  H413  C41  H412  107.90  3.000
 155  H413  C41  H411  107.88  3.000
 155  H412  C41  H411  107.55  3.000
 155  H413  C41  C40   110.54  3.000
 155  H412  C41  C40   112.61  3.000
 155  H411  C41  C40   110.19  3.000
 155  H453  C45  H452  108.07  3.000
 155  H453  C45  H451  107.98  3.000
 155  H452  C45  H451  107.73  3.000
 155  H453  C45  C40   109.57  3.000
 155  H452  C45  C40   111.91  3.000
 155  H451  C45  C40   111.44  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
 155  CONST_01  C5    C4   C13  C12   180.00   0.0  0
 155  CONST_02  C3    C4   C13  C12     0.00   0.0  0
 155  CONST_03  C3    C10  C11  C12     0.00   0.0  0
 155  CONST_04  C10   C11  C12  C13     0.00   0.0  0
 155  CONST_05  C6    C5   C4   C13   180.00   0.0  0
 155  CONST_06  C2    C3   C4   C13   180.00   0.0  0
 155  CONST_07  C10   C3   C4   C13     0.00   0.0  0
 155  CONST_08  C11   C12  C13  C4      0.00   0.0  0
 155  CONST_09  C1    C6   C5   C4      0.00   0.0  0
 155  CONST_10  C1    C2   C3   C4      0.00   0.0  0
 155  CONST_11  C11   C10  C3   C4      0.00   0.0  0
 155  CONST_12  C2    C3   C4   C5      0.00   0.0  0
 155  CONST_13  C10   C3   C4   C5    180.00   0.0  0
 155  CONST_14  C2    C1   C6   C5      0.00   0.0  0
 155  CONST_15  C3    C4   C5   C6      0.00   0.0  0
 155  CONST_16  C3    C2   C1   C6      0.00   0.0  0
 155  CONST_17  C10   C3   C2   C1    180.00   0.0  0
 155  CONST_18  C11   C10  C3   C2    180.00   0.0  0
 155  CONST_19  C26   C27  C28  C23     0.00   0.0  0
 155  CONST_20  C26   C25  C24  C23     0.00   0.0  0
 155  CONST_21  C25   C24  C23  C28     0.00   0.0  0
 155  CONST_22  C25   C26  C27  C28     0.00   0.0  0
 155  CONST_23  C24   C23  C28  C27     0.00   0.0  0
 155  CONST_24  C24   C25  C26  C27     0.00   0.0  0
 155  CONST_25  C4    C13  C12  C17   180.00   0.0  0
 155  CONST_26  C10   C11  C12  C17   180.00   0.0  0
 155  CONST_27  C20   C1   C6   C5    180.00   0.0  0
 155  CONST_28  C20   C1   C2   C3    180.00   0.0  0
 155  CONST_29  C27   C28  C23  N22   180.00   0.0  0
 155  CONST_30  C25   C24  C23  N22   180.00   0.0  0
 155  CONST_31  H10   C10  C11  C12   180.00   0.0  0
 155  CONST_32  H11   C11  C12  C13   180.00   0.0  0
 155  CONST_33  H5    C5   C4   C13     0.00   0.0  0
 155  CONST_34  H6    C6   C5   C4    180.00   0.0  0
 155  CONST_35  H2    C2   C3   C4    180.00   0.0  0
 155  CONST_36  H13   C13  C4   C5      0.00   0.0  0
 155  CONST_37  H25   C25  C24  C23   180.00   0.0  0
 155  CONST_38  H24   C24  C23  C28   180.00   0.0  0
 155  CONST_39  H28   C28  C27  C26   180.00   0.0  0
 155  CONST_40  C23   N22  C20  C1    180.00   0.0  0
 155  CONST_43  H22   N22  C23  C28   180.00   0.0  0
 155  CONST_44  C23   N22  C20  O21     0.00   0.0  0
 155  CONST_45  H18   N18  C17  C12   180.00   0.0  0
 155  CONST_46  H191  N19  C17  C12   180.00   0.0  0
 155  Var_01    N34   C35  C27  C28  -159.96  30.0  1
 155  Var_02    C33   C32  C26  C27   -34.60  30.0  1
 155  Var_03    N34   C33  C32  C26    52.01  30.0  1
 155  Var_04    C13   C12  C17  N18   -27.03  30.0  2
 155  Var_05    O21   C20  C1   C6    153.47  30.0  2
 155  Var_06    C41   C40  C35  C27    66.34  30.0  3
 155  Var_07    H411  C41  C40  C35  -179.92  30.0  3
 155  Var_08    H451  C45  C40  C35   -64.32  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
 155  plan-1  C17   0.020
 155  plan-1  C12   0.020
 155  plan-1  C13   0.020
 155  plan-1  C4    0.020
 155  plan-1  C5    0.020
 155  plan-1  C6    0.020
 155  plan-1  C1    0.020
 155  plan-1  C2    0.020
 155  plan-1  C3    0.020
 155  plan-1  C10   0.020
 155  plan-1  C11   0.020
 155  plan-1  C20   0.020
 155  plan-1  H13   0.020
 155  plan-1  H5    0.020
 155  plan-1  H6    0.020
 155  plan-1  H2    0.020
 155  plan-1  H10   0.020
 155  plan-1  H11   0.020
 155  plan-2  N22   0.020
 155  plan-2  C23   0.020
 155  plan-2  C28   0.020
 155  plan-2  C27   0.020
 155  plan-2  C26   0.020
 155  plan-2  C25   0.020
 155  plan-2  C24   0.020
 155  plan-2  C32   0.020
 155  plan-2  C35   0.020
 155  plan-2  H28   0.020
 155  plan-2  H25   0.020
 155  plan-2  H24   0.020
 155  plan-3  C1    0.020
 155  plan-3  C20   0.020
 155  plan-3  O21   0.020
 155  plan-3  N22   0.020
 155  plan-3  C23   0.020
 155  plan-3  H22   0.020
 155  plan-4  N18   0.020
 155  plan-4  C17   0.020
 155  plan-4  N19   0.020
 155  plan-4  C12   0.020
 155  plan-4  H18   0.020
 155  plan-4  H191  0.020
 155  plan-4  H192  0.020

