# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:24:24 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CCN1CCc2cccc(N)c2C1
#
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
 4XC  4XC  3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide  ligand  36  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4XC
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
 4XC  CAJ  C  CH2   0  -0.307  -0.0375   1.3486  -0.6799
 4XC  CAH  C  CH2   0  -0.497  -1.2591   2.0434  -0.1092
 4XC  CAO  C  CR6   0   0.064  -2.4250   1.1019   0.0212
 4XC  CAF  C  CR16  0  -0.338  -3.7167   1.6029   0.1797
 4XC  CAD  C  CR16  0  -0.255  -4.7867   0.7311   0.2928
 4XC  CAE  C  CR16  0  -0.341  -4.5846  -0.6392   0.2294
 4XC  CAN  C  CR6   0   0.263  -3.2986  -1.1564   0.0649
 4XC  NAB  N  NH2   0  -0.863  -3.0906  -2.5262   0.0460
 4XC  CAP  C  CR6   0  -0.009  -2.2071  -0.2718  -0.0180
 4XC  CAK  C  CH2   0  -0.317  -0.8209  -0.8400  -0.1598
 4XC  NAQ  N  NT    0  -0.433   0.2196   0.1380   0.0765
 4XC  CAI  C  CH2   0  -0.253   1.5281  -0.4350  -0.1763
 4XC  CAG  C  CH2   0  -0.594   2.6403   0.3397   0.5188
 4XC  CAM  C  C     0   0.558   3.9845  -0.3392   0.3599
 4XC  OAC  O  O     0  -0.509   4.1135  -1.5559   0.4298
 4XC  NAL  N  NH1   0  -0.627   5.0261   0.4792   0.1604
 4XC  CAA  C  CH3   0  -0.514   6.3826  -0.0014   0.0493
 4XC  H1   H  HCH2  0   0.202  -0.1847   1.1335  -1.7525
 4XC  H2   H  HCH2  0   0.245   0.8212   2.0168  -0.6100
 4XC  H3   H  HCH2  0   0.244  -1.0073   2.4574   0.8719
 4XC  H4   H  HCH2  0   0.243  -1.5368   2.8920  -0.7389
 4XC  H5   H  HCR6  0   0.235  -3.8759   2.6742   0.2087
 4XC  H6   H  HCR6  0   0.245  -5.7913   1.1158   0.4172
 4XC  H7   H  HCR6  0   0.250  -5.4269  -1.3175   0.3020
 4XC  H8   H  HNH2  0   0.378  -3.9220  -3.0693  -0.1269
 4XC  H9   H  HNH2  0   0.380  -2.3373  -2.8482  -0.5413
 4XC  H10  H  HCH2  0   0.248  -0.6921  -1.6572   0.5582
 4XC  H11  H  HCH2  0   0.207  -0.7210  -1.2987  -1.1636
 4XC  H13  H  HCH2  0   0.240   1.5294  -1.4557   0.2092
 4XC  H14  H  HCH2  0   0.205   1.7368  -0.5117  -1.2563
 4XC  H15  H  HCH2  0   0.254   2.6916   1.3704   0.1637
 4XC  H16  H  HCH2  0   0.269   2.4182   0.3908   1.5891
 4XC  H17  H  HNH1  0   0.403   4.8677   1.4712   0.1142
 4XC  H18  H  HCH3  0   0.236   6.7171  -0.4894   0.9658
 4XC  H19  H  HCH3  0   0.237   6.4917  -0.7091  -0.7729
 4XC  H20  H  HCH3  0   0.249   7.0330   0.8470  -0.1424

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
 4XC  CAE  CAD  aromatic  1.387  0.020  1.387
 4XC  CAE  CAN  aromatic  1.396  0.020  1.396
 4XC  CAD  CAF  aromatic  1.385  0.020  1.385
 4XC  NAB  CAN  single    1.386  0.020  1.386
 4XC  CAN  CAP  aromatic  1.407  0.020  1.407
 4XC  CAF  CAO  aromatic  1.395  0.020  1.395
 4XC  CAP  CAO  aromatic  1.391  0.020  1.391
 4XC  CAP  CAK  single    1.505  0.020  1.505
 4XC  CAO  CAH  single    1.504  0.020  1.504
 4XC  CAK  NAQ  single    1.447  0.020  1.447
 4XC  CAH  CAJ  single    1.517  0.020  1.517
 4XC  CAJ  NAQ  single    1.450  0.020  1.450
 4XC  NAQ  CAI  single    1.451  0.020  1.451
 4XC  CAI  CAG  single    1.523  0.020  1.523
 4XC  CAG  CAM  single    1.514  0.020  1.514
 4XC  OAC  CAM  double    1.225  0.020  1.225
 4XC  CAM  NAL  single    1.340  0.020  1.340
 4XC  NAL  CAA  single    1.443  0.020  1.443
 4XC  CAJ  H1   single    0.970  0.020  1.090
 4XC  CAJ  H2   single    0.970  0.020  1.090
 4XC  CAH  H3   single    0.970  0.020  1.090
 4XC  CAH  H4   single    0.970  0.020  1.090
 4XC  CAF  H5   single    0.930  0.020  1.080
 4XC  CAD  H6   single    0.930  0.020  1.080
 4XC  CAE  H7   single    0.930  0.020  1.080
 4XC  NAB  H8   single    0.890  0.020  1.040
 4XC  NAB  H9   single    0.890  0.020  1.040
 4XC  CAK  H10  single    0.970  0.020  1.090
 4XC  CAK  H11  single    0.970  0.020  1.090
 4XC  CAI  H13  single    0.970  0.020  1.090
 4XC  CAI  H14  single    0.970  0.020  1.090
 4XC  CAG  H15  single    0.970  0.020  1.090
 4XC  CAG  H16  single    0.970  0.020  1.090
 4XC  NAL  H17  single    0.860  0.020  1.020
 4XC  CAA  H18  single    0.970  0.020  1.090
 4XC  CAA  H19  single    0.970  0.020  1.090
 4XC  CAA  H20  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
 4XC  H2   CAJ  H1   106.67  3.000
 4XC  H2   CAJ  NAQ  109.78  3.000
 4XC  H1   CAJ  NAQ  111.58  3.000
 4XC  H2   CAJ  CAH  109.23  3.000
 4XC  H1   CAJ  CAH  110.33  3.000
 4XC  NAQ  CAJ  CAH  109.20  3.000
 4XC  H4   CAH  H3   106.34  3.000
 4XC  H4   CAH  CAO  109.82  3.000
 4XC  H3   CAH  CAO  109.72  3.000
 4XC  H4   CAH  CAJ  110.10  3.000
 4XC  H3   CAH  CAJ  108.98  3.000
 4XC  CAO  CAH  CAJ  111.72  3.000
 4XC  CAP  CAO  CAF  120.19  3.000
 4XC  CAP  CAO  CAH  119.61  3.000
 4XC  CAF  CAO  CAH  120.20  3.000
 4XC  H5   CAF  CAD  120.45  3.000
 4XC  H5   CAF  CAO  119.62  3.000
 4XC  CAD  CAF  CAO  119.92  3.000
 4XC  H6   CAD  CAE  119.44  3.000
 4XC  H6   CAD  CAF  120.17  3.000
 4XC  CAE  CAD  CAF  120.38  3.000
 4XC  H7   CAE  CAN  119.47  3.000
 4XC  H7   CAE  CAD  120.14  3.000
 4XC  CAN  CAE  CAD  120.39  3.000
 4XC  CAP  CAN  NAB  120.27  3.000
 4XC  CAP  CAN  CAE  119.25  3.000
 4XC  NAB  CAN  CAE  120.41  3.000
 4XC  H9   NAB  H8   110.14  3.000
 4XC  H9   NAB  CAN  115.84  3.000
 4XC  H8   NAB  CAN  114.28  3.000
 4XC  CAK  CAP  CAN  118.86  3.000
 4XC  CAK  CAP  CAO  121.31  3.000
 4XC  CAN  CAP  CAO  119.83  3.000
 4XC  H11  CAK  H10  105.92  3.000
 4XC  H11  CAK  NAQ  111.27  3.000
 4XC  H10  CAK  NAQ  108.21  3.000
 4XC  H11  CAK  CAP  108.95  3.000
 4XC  H10  CAK  CAP  109.16  3.000
 4XC  NAQ  CAK  CAP  113.06  3.000
 4XC  CAI  NAQ  CAK  110.68  3.000
 4XC  CAI  NAQ  CAJ  113.50  3.000
 4XC  CAK  NAQ  CAJ  110.57  3.000
 4XC  H14  CAI  H13  106.30  3.000
 4XC  H14  CAI  CAG  110.13  3.000
 4XC  H13  CAI  CAG  108.28  3.000
 4XC  H14  CAI  NAQ  111.65  3.000
 4XC  H13  CAI  NAQ  108.00  3.000
 4XC  CAG  CAI  NAQ  112.22  3.000
 4XC  H16  CAG  H15  106.48  3.000
 4XC  H16  CAG  CAM  107.68  3.000
 4XC  H15  CAG  CAM  110.34  3.000
 4XC  H16  CAG  CAI  108.77  3.000
 4XC  H15  CAG  CAI  111.48  3.000
 4XC  CAM  CAG  CAI  111.85  3.000
 4XC  NAL  CAM  OAC  122.22  3.000
 4XC  NAL  CAM  CAG  115.59  3.000
 4XC  OAC  CAM  CAG  122.18  3.000
 4XC  H17  NAL  CAA  118.22  3.000
 4XC  H17  NAL  CAM  119.15  3.000
 4XC  CAA  NAL  CAM  122.60  3.000
 4XC  H20  CAA  H19  108.29  3.000
 4XC  H20  CAA  H18  108.31  3.000
 4XC  H19  CAA  H18  108.22  3.000
 4XC  H20  CAA  NAL  108.44  3.000
 4XC  H19  CAA  NAL  111.60  3.000
 4XC  H18  CAA  NAL  111.87  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
 4XC  CONST_01  CAE  CAD  CAF  CAO     0.00   0.0  0
 4XC  CONST_02  CAE  CAN  CAP  CAO     0.00   0.0  0
 4XC  CONST_03  CAN  CAE  CAD  CAF     0.00   0.0  0
 4XC  CONST_04  CAN  CAP  CAO  CAF     0.00   0.0  0
 4XC  CONST_05  CAP  CAN  CAE  CAD     0.00   0.0  0
 4XC  CONST_06  CAP  CAO  CAF  CAD     0.00   0.0  0
 4XC  CONST_07  NAB  CAN  CAP  CAO   180.00   0.0  0
 4XC  CONST_08  NAB  CAN  CAE  CAD   180.00   0.0  0
 4XC  CONST_09  CAK  CAP  CAN  NAB     0.00   0.0  0
 4XC  CONST_10  H5   CAF  CAO  CAH     0.00   0.0  0
 4XC  CONST_11  H6   CAD  CAF  CAO   180.00   0.0  0
 4XC  CONST_12  H7   CAE  CAD  CAF   180.00   0.0  0
 4XC  CONST_15  CAA  NAL  CAM  CAG   180.00   0.0  0
 4XC  CONST_16  CAA  NAL  CAM  OAC     0.00   0.0  0
 4XC  CONST_17  H17  NAL  CAM  CAG     0.00   0.0  0
 4XC  Var_01    CAF  CAO  CAH  CAJ  -162.83  30.0  1
 4XC  Var_02    CAP  CAK  NAQ  CAJ   -48.84  30.0  1
 4XC  Var_03    CAK  NAQ  CAJ  CAH    68.53  30.0  1
 4XC  Var_04    NAQ  CAK  CAP  CAO    14.03  30.0  1
 4XC  Var_05    NAQ  CAJ  CAH  CAO   -51.01  30.0  1
 4XC  Var_06    CAG  CAI  NAQ  CAJ    75.83  30.0  3
 4XC  Var_07    CAM  CAG  CAI  NAQ   174.53  30.0  3
 4XC  Var_08    OAC  CAM  CAG  CAI   -40.17  30.0  3
 4XC  Var_09    H18  CAA  NAL  CAM   -62.53  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
 4XC  plan-1  CAG  0.020
 4XC  plan-1  CAM  0.020
 4XC  plan-1  OAC  0.020
 4XC  plan-1  NAL  0.020
 4XC  plan-1  CAA  0.020
 4XC  plan-1  H17  0.020
 4XC  plan-2  CAH  0.020
 4XC  plan-2  CAO  0.020
 4XC  plan-2  CAF  0.020
 4XC  plan-2  CAD  0.020
 4XC  plan-2  CAE  0.020
 4XC  plan-2  CAN  0.020
 4XC  plan-2  NAB  0.020
 4XC  plan-2  CAP  0.020
 4XC  plan-2  CAK  0.020
 4XC  plan-2  H5   0.020
 4XC  plan-2  H6   0.020
 4XC  plan-2  H7   0.020
 4XC  plan-3  CAN  0.020
 4XC  plan-3  NAB  0.020
 4XC  plan-3  H8   0.020
 4XC  plan-3  H9   0.020

