# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:22:04 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCN1CCc2ccccc2C1
#
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
 4X1  4X1  3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine  ligand  32  14  .  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_4X1
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
 4X1  CAJ  C  CH2   0  -0.293   0.0172   1.8838   0.3973
 4X1  CAH  C  CH2   0  -0.499  -1.3303   1.9375  -0.3001
 4X1  CAL  C  CR6   0   0.070  -2.0747   0.6387  -0.1683
 4X1  CAD  C  CR16  0  -0.299  -3.4455   0.5717  -0.4164
 4X1  CAB  C  CR16  0  -0.260  -4.1355  -0.6241  -0.3040
 4X1  CAC  C  CR16  0  -0.262  -3.4530  -1.7791   0.0630
 4X1  CAE  C  CR16  0  -0.291  -2.0914  -1.7204   0.3096
 4X1  CAM  C  CR6   0   0.044  -1.3919  -0.5196   0.1961
 4X1  CAK  C  CH2   0  -0.313   0.0844  -0.4940   0.4947
 4X1  NAN  N  NT    0  -0.431   0.7402   0.6937  -0.0117
 4X1  CAI  C  CH2   0  -0.257   2.1365   0.7518   0.3828
 4X1  CAG  C  CH2   0  -0.460   3.0002  -0.3335  -0.2449
 4X1  CAF  C  CH2   0  -0.270   4.4742  -0.1203   0.0690
 4X1  NAA  N  NH2   0  -0.800   5.2876  -1.1772  -0.5150
 4X1  H1   H  HCH2  0   0.240   0.6020   2.7635   0.1225
 4X1  H2   H  HCH2  0   0.197  -0.1221   1.9242   1.4916
 4X1  H3   H  HCH2  0   0.244  -1.9253   2.7574   0.1086
 4X1  H4   H  HCH2  0   0.245  -1.1774   2.1639  -1.3596
 4X1  H5   H  HCR6  0   0.244  -3.9756   1.4746  -0.6983
 4X1  H6   H  HCR6  0   0.250  -5.2000  -0.6576  -0.4973
 4X1  H7   H  HCR6  0   0.251  -3.9803  -2.7202   0.1532
 4X1  H8   H  HCR6  0   0.244  -1.5582  -2.6210   0.5932
 4X1  H9   H  HCH2  0   0.210   0.2246  -0.5937   1.5876
 4X1  H10  H  HCH2  0   0.252   0.5428  -1.3804   0.0514
 4X1  H12  H  HCH2  0   0.228   2.5239   1.7248   0.0667
 4X1  H13  H  HCH2  0   0.187   2.2468   0.7168   1.4814
 4X1  H14  H  HCH2  0   0.224   2.7056  -1.3219   0.1203
 4X1  H15  H  HCH2  0   0.220   2.8524  -0.3369  -1.3283
 4X1  H16  H  HCH2  0   0.214   4.7971   0.8332  -0.3582
 4X1  H17  H  HCH2  0   0.189   4.5956  -0.0244   1.1582
 4X1  H18  H  HNH2  0   0.346   6.2640  -0.9976  -0.3183
 4X1  H19  H  HNH2  0   0.337   5.0758  -2.0535  -0.0532

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
 4X1  CAB  CAC  aromatic  1.391  0.020  1.391
 4X1  CAB  CAD  aromatic  1.385  0.020  1.385
 4X1  CAC  CAE  aromatic  1.385  0.020  1.385
 4X1  CAD  CAL  aromatic  1.395  0.020  1.395
 4X1  CAE  CAM  aromatic  1.394  0.020  1.394
 4X1  CAL  CAM  aromatic  1.393  0.020  1.393
 4X1  CAL  CAH  single    1.503  0.020  1.503
 4X1  CAM  CAK  single    1.506  0.020  1.506
 4X1  CAH  CAJ  single    1.518  0.020  1.518
 4X1  CAJ  NAN  single    1.451  0.020  1.451
 4X1  CAK  NAN  single    1.448  0.020  1.448
 4X1  NAN  CAI  single    1.452  0.020  1.452
 4X1  CAI  CAG  single    1.522  0.020  1.522
 4X1  CAG  CAF  single    1.522  0.020  1.522
 4X1  CAF  NAA  single    1.456  0.020  1.456
 4X1  CAJ  H1   single    0.970  0.020  1.090
 4X1  CAJ  H2   single    0.970  0.020  1.090
 4X1  CAH  H3   single    0.970  0.020  1.090
 4X1  CAH  H4   single    0.970  0.020  1.090
 4X1  CAD  H5   single    0.930  0.020  1.080
 4X1  CAB  H6   single    0.930  0.020  1.080
 4X1  CAC  H7   single    0.930  0.020  1.080
 4X1  CAE  H8   single    0.930  0.020  1.080
 4X1  CAK  H9   single    0.970  0.020  1.090
 4X1  CAK  H10  single    0.970  0.020  1.090
 4X1  CAI  H12  single    0.970  0.020  1.090
 4X1  CAI  H13  single    0.970  0.020  1.090
 4X1  CAG  H14  single    0.970  0.020  1.090
 4X1  CAG  H15  single    0.970  0.020  1.090
 4X1  CAF  H16  single    0.970  0.020  1.090
 4X1  CAF  H17  single    0.970  0.020  1.090
 4X1  NAA  H18  single    0.890  0.020  1.040
 4X1  NAA  H19  single    0.890  0.020  1.040

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
 4X1  H2   CAJ  H1   106.72  3.000
 4X1  H2   CAJ  NAN  111.86  3.000
 4X1  H1   CAJ  NAN  108.84  3.000
 4X1  H2   CAJ  CAH  110.01  3.000
 4X1  H1   CAJ  CAH  109.35  3.000
 4X1  NAN  CAJ  CAH  109.98  3.000
 4X1  H4   CAH  H3   106.45  3.000
 4X1  H4   CAH  CAL  109.45  3.000
 4X1  H3   CAH  CAL  110.25  3.000
 4X1  H4   CAH  CAJ  109.16  3.000
 4X1  H3   CAH  CAJ  109.76  3.000
 4X1  CAL  CAH  CAJ  111.64  3.000
 4X1  CAM  CAL  CAD  119.23  3.000
 4X1  CAM  CAL  CAH  119.92  3.000
 4X1  CAD  CAL  CAH  120.85  3.000
 4X1  H5   CAD  CAB  119.77  3.000
 4X1  H5   CAD  CAL  119.13  3.000
 4X1  CAB  CAD  CAL  121.11  3.000
 4X1  H6   CAB  CAC  120.27  3.000
 4X1  H6   CAB  CAD  120.14  3.000
 4X1  CAC  CAB  CAD  119.60  3.000
 4X1  H7   CAC  CAE  120.06  3.000
 4X1  H7   CAC  CAB  120.32  3.000
 4X1  CAE  CAC  CAB  119.62  3.000
 4X1  H8   CAE  CAM  119.33  3.000
 4X1  H8   CAE  CAC  119.65  3.000
 4X1  CAM  CAE  CAC  121.01  3.000
 4X1  CAK  CAM  CAE  119.35  3.000
 4X1  CAK  CAM  CAL  121.20  3.000
 4X1  CAE  CAM  CAL  119.44  3.000
 4X1  H10  CAK  H9   105.94  3.000
 4X1  H10  CAK  NAN  109.49  3.000
 4X1  H9   CAK  NAN  111.22  3.000
 4X1  H10  CAK  CAM  108.49  3.000
 4X1  H9   CAK  CAM  108.57  3.000
 4X1  NAN  CAK  CAM  112.86  3.000
 4X1  CAI  NAN  CAK  111.92  3.000
 4X1  CAI  NAN  CAJ  111.70  3.000
 4X1  CAK  NAN  CAJ  110.38  3.000
 4X1  H13  CAI  H12  106.27  3.000
 4X1  H13  CAI  CAG  109.32  3.000
 4X1  H12  CAI  CAG  108.30  3.000
 4X1  H13  CAI  NAN  111.40  3.000
 4X1  H12  CAI  NAN  107.31  3.000
 4X1  CAG  CAI  NAN  113.89  3.000
 4X1  H15  CAG  H14  106.95  3.000
 4X1  H15  CAG  CAF  109.61  3.000
 4X1  H14  CAG  CAF  108.57  3.000
 4X1  H15  CAG  CAI  109.51  3.000
 4X1  H14  CAG  CAI  110.71  3.000
 4X1  CAF  CAG  CAI  111.38  3.000
 4X1  H17  CAF  H16  106.15  3.000
 4X1  H17  CAF  NAA  113.50  3.000
 4X1  H16  CAF  NAA  108.14  3.000
 4X1  H17  CAF  CAG  108.86  3.000
 4X1  H16  CAF  CAG  109.12  3.000
 4X1  NAA  CAF  CAG  110.89  3.000
 4X1  H19  NAA  H18  105.46  3.000
 4X1  H19  NAA  CAF  109.17  3.000
 4X1  H18  NAA  CAF  109.40  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
 4X1  CONST_01  CAC  CAB  CAD  CAL     0.00   0.0  0
 4X1  CONST_02  CAC  CAE  CAM  CAL     0.00   0.0  0
 4X1  CONST_03  CAE  CAC  CAB  CAD     0.00   0.0  0
 4X1  CONST_04  CAE  CAM  CAL  CAD     0.00   0.0  0
 4X1  CONST_05  CAM  CAE  CAC  CAB     0.00   0.0  0
 4X1  CONST_06  CAM  CAL  CAD  CAB     0.00   0.0  0
 4X1  CONST_07  H5   CAD  CAL  CAH     0.00   0.0  0
 4X1  CONST_08  H6   CAB  CAD  CAL   180.00   0.0  0
 4X1  CONST_09  H8   CAE  CAM  CAL   180.00   0.0  0
 4X1  CONST_10  H7   CAC  CAB  CAD   180.00   0.0  0
 4X1  Var_01    CAD  CAL  CAH  CAJ   163.03  30.0  1
 4X1  Var_02    CAM  CAK  NAN  CAJ    50.12  30.0  1
 4X1  Var_03    CAK  NAN  CAJ  CAH   -67.91  30.0  1
 4X1  Var_04    NAN  CAK  CAM  CAL   -17.26  30.0  1
 4X1  Var_05    NAN  CAJ  CAH  CAL    49.86  30.0  1
 4X1  Var_06    CAG  CAI  NAN  CAJ  -168.90  30.0  3
 4X1  Var_07    CAF  CAG  CAI  NAN   173.07  30.0  3
 4X1  Var_08    NAA  CAF  CAG  CAI   178.94  30.0  3
 4X1  Var_09    H18  NAA  CAF  CAG   178.20  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
 4X1  plan-1  CAH  0.020
 4X1  plan-1  CAL  0.020
 4X1  plan-1  CAD  0.020
 4X1  plan-1  CAB  0.020
 4X1  plan-1  CAC  0.020
 4X1  plan-1  CAE  0.020
 4X1  plan-1  CAM  0.020
 4X1  plan-1  CAK  0.020
 4X1  plan-1  H5   0.020
 4X1  plan-1  H6   0.020
 4X1  plan-1  H7   0.020
 4X1  plan-1  H8   0.020

