# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:31:56 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(COC)N1CCc2cccc(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
 4XJ  4XJ  2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  40  18  .  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_4XJ
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
 4XJ  C3   C  CH3   0  -0.396  -4.0999   2.1322  -0.8735
 4XJ  CAI  C  CH2   0  -0.300  -0.1496   1.6901   0.7566
 4XJ  CAG  C  CH2   0  -0.499   0.9339   2.1358  -0.2064
 4XJ  CAM  C  CR6   0   0.062   2.0489   1.1346  -0.2930
 4XJ  CAE  C  CR16  0  -0.341   3.2960   1.4991  -0.7991
 4XJ  CAC  C  CR16  0  -0.256   4.3135   0.5622  -0.8658
 4XJ  CAD  C  CR16  0  -0.340   4.1059  -0.7321  -0.4138
 4XJ  CAL  C  CR6   0   0.262   2.8645  -1.1098   0.1002
 4XJ  NAB  N  NH2   0  -0.863   2.6428  -2.4159   0.5069
 4XJ  CAN  C  CR6   0   0.002   1.8207  -0.1657   0.1412
 4XJ  CAJ  C  CH2   0  -0.326   0.4753  -0.6039   0.6565
 4XJ  NAO  N  NT    0  -0.424  -0.5865   0.3502   0.4106
 4XJ  CAH  C  CH1   0  -0.093  -1.8366  -0.0492   1.0467
 4XJ  C1   C  CH2   0  -0.179  -2.9752   0.9292   0.7681
 4XJ  O2   O  O2    0  -0.467  -3.1025   1.1844  -0.6022
 4XJ  CAF  C  CH2   0  -0.182  -2.2376  -1.4783   0.6954
 4XJ  OAK  O  O2    0  -0.470  -2.2791  -1.6694  -0.6916
 4XJ  CAA  C  CH3   0  -0.396  -2.6525  -2.9782  -1.0329
 4XJ  H1   H  HCH3  0   0.200  -5.0892   1.8070  -0.5276
 4XJ  H2   H  HCH3  0   0.200  -3.8868   3.1012  -0.4041
 4XJ  H3   H  HCH3  0   0.231  -4.1452   2.2773  -1.9526
 4XJ  H4   H  HCH2  0   0.196   0.2167   1.7488   1.7967
 4XJ  H5   H  HCH2  0   0.251  -0.9781   2.3897   0.6796
 4XJ  H6   H  HCH2  0   0.243   0.4897   2.2828  -1.1957
 4XJ  H7   H  HCH2  0   0.241   1.3262   3.1074   0.1036
 4XJ  H8   H  HCR6  0   0.236   3.4658   2.5164  -1.1312
 4XJ  H9   H  HCR6  0   0.245   5.2832   0.8407  -1.2590
 4XJ  H10  H  HCR6  0   0.250   4.9100  -1.4578  -0.4540
 4XJ  H11  H  HNH2  0   0.378   3.4838  -2.9466   0.6724
 4XJ  H12  H  HNH2  0   0.379   2.0002  -2.5352   1.2743
 4XJ  H13  H  HCH2  0   0.253   0.2283  -1.5491   0.1661
 4XJ  H14  H  HCH2  0   0.202   0.5673  -0.8352   1.7376
 4XJ  H16  H  HCH1  0   0.212  -1.7341  -0.0567   2.1493
 4XJ  H17  H  HCH2  0   0.214  -3.8990   0.4949   1.1805
 4XJ  H18  H  HCH2  0   0.210  -2.8214   1.8657   1.3231
 4XJ  H19  H  HCH2  0   0.214  -1.5484  -2.1950   1.1648
 4XJ  H20  H  HCH2  0   0.218  -3.2200  -1.6727   1.1513
 4XJ  H21  H  HCH3  0   0.200  -1.9641  -3.7257  -0.6188
 4XJ  H22  H  HCH3  0   0.202  -3.6623  -3.2241  -0.6817
 4XJ  H23  H  HCH3  0   0.231  -2.6374  -3.0630  -2.1192

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
 4XJ  CAD  CAC  aromatic  1.387  0.020  1.387
 4XJ  CAD  CAL  aromatic  1.396  0.020  1.396
 4XJ  CAC  CAE  aromatic  1.385  0.020  1.385
 4XJ  NAB  CAL  single    1.386  0.020  1.386
 4XJ  CAL  CAN  aromatic  1.408  0.020  1.408
 4XJ  CAE  CAM  aromatic  1.394  0.020  1.394
 4XJ  CAN  CAM  aromatic  1.390  0.020  1.390
 4XJ  CAN  CAJ  single    1.506  0.020  1.506
 4XJ  CAM  CAG  single    1.501  0.020  1.501
 4XJ  CAJ  NAO  single    1.448  0.020  1.448
 4XJ  CAG  CAI  single    1.517  0.020  1.517
 4XJ  CAI  NAO  single    1.451  0.020  1.451
 4XJ  O2   C3   single    1.402  0.020  1.402
 4XJ  O2   C1   single    1.400  0.020  1.400
 4XJ  CAA  OAK  single    1.403  0.020  1.403
 4XJ  NAO  CAH  single    1.458  0.020  1.458
 4XJ  CAF  CAH  single    1.525  0.020  1.525
 4XJ  CAF  OAK  single    1.401  0.020  1.401
 4XJ  CAH  C1   single    1.527  0.020  1.527
 4XJ  C3   H1   single    0.970  0.020  1.090
 4XJ  C3   H2   single    0.970  0.020  1.090
 4XJ  C3   H3   single    0.970  0.020  1.090
 4XJ  CAI  H4   single    0.970  0.020  1.090
 4XJ  CAI  H5   single    0.970  0.020  1.090
 4XJ  CAG  H6   single    0.970  0.020  1.090
 4XJ  CAG  H7   single    0.970  0.020  1.090
 4XJ  CAE  H8   single    0.930  0.020  1.080
 4XJ  CAC  H9   single    0.930  0.020  1.080
 4XJ  CAD  H10  single    0.930  0.020  1.080
 4XJ  NAB  H11  single    0.890  0.020  1.040
 4XJ  NAB  H12  single    0.890  0.020  1.040
 4XJ  CAJ  H13  single    0.970  0.020  1.090
 4XJ  CAJ  H14  single    0.970  0.020  1.090
 4XJ  CAH  H16  single    0.970  0.020  1.090
 4XJ  C1   H17  single    0.970  0.020  1.090
 4XJ  C1   H18  single    0.970  0.020  1.090
 4XJ  CAF  H19  single    0.970  0.020  1.090
 4XJ  CAF  H20  single    0.970  0.020  1.090
 4XJ  CAA  H21  single    0.970  0.020  1.090
 4XJ  CAA  H22  single    0.970  0.020  1.090
 4XJ  CAA  H23  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
 4XJ  H3   C3   H2   108.30  3.000
 4XJ  H3   C3   H1   108.31  3.000
 4XJ  H2   C3   H1   107.57  3.000
 4XJ  H3   C3   O2   108.12  3.000
 4XJ  H2   C3   O2   112.07  3.000
 4XJ  H1   C3   O2   112.33  3.000
 4XJ  H5   CAI  H4   106.58  3.000
 4XJ  H5   CAI  NAO  110.36  3.000
 4XJ  H4   CAI  NAO  111.93  3.000
 4XJ  H5   CAI  CAG  108.08  3.000
 4XJ  H4   CAI  CAG  110.21  3.000
 4XJ  NAO  CAI  CAG  109.58  3.000
 4XJ  H7   CAG  H6   106.42  3.000
 4XJ  H7   CAG  CAM  110.05  3.000
 4XJ  H6   CAG  CAM  109.82  3.000
 4XJ  H7   CAG  CAI  109.73  3.000
 4XJ  H6   CAG  CAI  108.87  3.000
 4XJ  CAM  CAG  CAI  111.80  3.000
 4XJ  CAN  CAM  CAE  120.32  3.000
 4XJ  CAN  CAM  CAG  118.95  3.000
 4XJ  CAE  CAM  CAG  120.73  3.000
 4XJ  H8   CAE  CAC  120.35  3.000
 4XJ  H8   CAE  CAM  119.79  3.000
 4XJ  CAC  CAE  CAM  119.86  3.000
 4XJ  H9   CAC  CAD  119.51  3.000
 4XJ  H9   CAC  CAE  120.10  3.000
 4XJ  CAD  CAC  CAE  120.39  3.000
 4XJ  H10  CAD  CAL  119.50  3.000
 4XJ  H10  CAD  CAC  120.12  3.000
 4XJ  CAL  CAD  CAC  120.39  3.000
 4XJ  CAN  CAL  NAB  120.32  3.000
 4XJ  CAN  CAL  CAD  119.25  3.000
 4XJ  NAB  CAL  CAD  120.36  3.000
 4XJ  H12  NAB  H11  110.15  3.000
 4XJ  H12  NAB  CAL  115.91  3.000
 4XJ  H11  NAB  CAL  114.26  3.000
 4XJ  CAJ  CAN  CAL  118.50  3.000
 4XJ  CAJ  CAN  CAM  121.73  3.000
 4XJ  CAL  CAN  CAM  119.77  3.000
 4XJ  H14  CAJ  H13  106.00  3.000
 4XJ  H14  CAJ  NAO  111.32  3.000
 4XJ  H13  CAJ  NAO  109.13  3.000
 4XJ  H14  CAJ  CAN  108.67  3.000
 4XJ  H13  CAJ  CAN  107.46  3.000
 4XJ  NAO  CAJ  CAN  113.90  3.000
 4XJ  CAH  NAO  CAJ  111.96  3.000
 4XJ  CAH  NAO  CAI  114.01  3.000
 4XJ  CAJ  NAO  CAI  110.31  3.000
 4XJ  H16  CAH  CAF  104.31  3.000
 4XJ  H16  CAH  C1   104.77  3.000
 4XJ  CAF  CAH  C1   111.24  3.000
 4XJ  H16  CAH  NAO  110.91  3.000
 4XJ  C1   CAH  NAO  112.60  3.000
 4XJ  CAF  CAH  NAO  112.43  3.000
 4XJ  H18  C1   H17  105.33  3.000
 4XJ  H18  C1   O2   110.58  3.000
 4XJ  H17  C1   O2   111.25  3.000
 4XJ  H18  C1   CAH  110.45  3.000
 4XJ  H17  C1   CAH  107.74  3.000
 4XJ  O2   C1   CAH  111.30  3.000
 4XJ  C1   O2   C3   112.16  3.000
 4XJ  H20  CAF  H19  105.52  3.000
 4XJ  H20  CAF  OAK  111.09  3.000
 4XJ  H19  CAF  OAK  110.63  3.000
 4XJ  H20  CAF  CAH  107.75  3.000
 4XJ  H19  CAF  CAH  110.34  3.000
 4XJ  OAK  CAF  CAH  111.33  3.000
 4XJ  CAA  OAK  CAF  112.09  3.000
 4XJ  H23  CAA  H22  108.32  3.000
 4XJ  H23  CAA  H21  108.33  3.000
 4XJ  H22  CAA  H21  107.69  3.000
 4XJ  H23  CAA  OAK  108.14  3.000
 4XJ  H22  CAA  OAK  112.10  3.000
 4XJ  H21  CAA  OAK  112.13  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
 4XJ  CONST_01  CAD  CAC  CAE  CAM     0.00   0.0  0
 4XJ  CONST_02  CAD  CAL  CAN  CAM     0.00   0.0  0
 4XJ  CONST_03  CAL  CAD  CAC  CAE     0.00   0.0  0
 4XJ  CONST_04  CAL  CAN  CAM  CAE     0.00   0.0  0
 4XJ  CONST_05  CAN  CAL  CAD  CAC     0.00   0.0  0
 4XJ  CONST_06  CAN  CAM  CAE  CAC     0.00   0.0  0
 4XJ  CONST_07  NAB  CAL  CAN  CAM   180.00   0.0  0
 4XJ  CONST_08  NAB  CAL  CAD  CAC   180.00   0.0  0
 4XJ  CONST_09  CAJ  CAN  CAL  NAB     0.00   0.0  0
 4XJ  CONST_10  H8   CAE  CAM  CAG     0.00   0.0  0
 4XJ  CONST_11  H9   CAC  CAE  CAM   180.00   0.0  0
 4XJ  CONST_12  H10  CAD  CAC  CAE   180.00   0.0  0
 4XJ  Var_01    CAE  CAM  CAG  CAI  -161.42  30.0  1
 4XJ  Var_02    CAN  CAJ  NAO  CAI   -45.90  30.0  1
 4XJ  Var_03    CAJ  NAO  CAI  CAG    67.46  30.0  1
 4XJ  Var_04    NAO  CAJ  CAN  CAM    11.50  30.0  1
 4XJ  Var_05    NAO  CAI  CAG  CAM   -52.68  30.0  1
 4XJ  Var_06    CAF  CAH  NAO  CAI  -178.09  30.0  3
 4XJ  Var_07    OAK  CAF  CAH  NAO   -53.85  30.0  2
 4XJ  Var_08    O2   C1   CAH  NAO    51.24  30.0  3
 4XJ  Var_09    CAH  C1   O2   C3   -177.03  30.0  3
 4XJ  Var_10    H1   C3   O2   C1    -60.33  30.0  3
 4XJ  Var_11    H21  CAA  OAK  CAF   -59.09  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
 4XJ  plan-1  CAG  0.020
 4XJ  plan-1  CAM  0.020
 4XJ  plan-1  CAE  0.020
 4XJ  plan-1  CAC  0.020
 4XJ  plan-1  CAD  0.020
 4XJ  plan-1  CAL  0.020
 4XJ  plan-1  NAB  0.020
 4XJ  plan-1  CAN  0.020
 4XJ  plan-1  CAJ  0.020
 4XJ  plan-1  H8   0.020
 4XJ  plan-1  H9   0.020
 4XJ  plan-1  H10  0.020
 4XJ  plan-2  CAL  0.020
 4XJ  plan-2  NAB  0.020
 4XJ  plan-2  H11  0.020
 4XJ  plan-2  H12  0.020

