# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:30:14 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1CCc2cccc(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
 4XG  4XG  2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  40  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 PERFECT
;

data_comp_4XG
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
 4XG  CAK  C  CH2   0  -0.305  -0.1423   1.2548  -0.8891
 4XG  CAH  C  CH2   0  -0.498  -1.2945   2.0113  -0.2549
 4XG  CAN  C  CR6   0   0.064  -2.4848   1.1217  -0.0205
 4XG  CAF  C  CR16  0  -0.338  -3.7425   1.6777   0.2127
 4XG  CAD  C  CR16  0  -0.255  -4.8348   0.8526   0.4216
 4XG  CAE  C  CR16  0  -0.341  -4.6914  -0.5259   0.3802
 4XG  CAM  C  CR6   0   0.262  -3.4410  -1.0980   0.1416
 4XG  NAC  N  NH2   0  -0.862  -3.2875  -2.4755   0.1452
 4XG  CAO  C  CR6   0  -0.009  -2.3246  -0.2602  -0.0392
 4XG  CAL  C  CH2   0  -0.317  -0.9748  -0.8875  -0.2601
 4XG  NAQ  N  NT    0  -0.431   0.1178   0.0513  -0.1242
 4XG  CAJ  C  CH2   0  -0.253   1.3833  -0.5805  -0.4529
 4XG  CAG  C  CH2   0  -0.462   2.5873   0.1369   0.1421
 4XG  CAI  C  CH2   0  -0.253   3.8754  -0.6114  -0.1750
 4XG  NAP  N  NT    0  -0.408   5.0515  -0.0378   0.4539
 4XG  CAB  C  CH3   0  -0.519   6.1642  -0.9619   0.4153
 4XG  CAA  C  CH3   0  -0.527   5.4270   1.2335  -0.1267
 4XG  H1   H  HCH2  0   0.199  -0.3703   1.0252  -1.9445
 4XG  H2   H  HCH2  0   0.244   0.7457   1.8873  -0.8897
 4XG  H3   H  HCH2  0   0.243  -0.9607   2.4377   0.6961
 4XG  H4   H  HCH2  0   0.242  -1.5814   2.8560  -0.8858
 4XG  H5   H  HCR6  0   0.235  -3.8592   2.7548   0.2253
 4XG  H6   H  HCR6  0   0.245  -5.8125   1.2806   0.6054
 4XG  H7   H  HCR6  0   0.250  -5.5521  -1.1680   0.5289
 4XG  H8   H  HNH2  0   0.377  -4.1496  -2.9882   0.0446
 4XG  H9   H  HNH2  0   0.380  -2.5915  -2.8410  -0.4860
 4XG  H10  H  HCH2  0   0.246  -0.8283  -1.6899   0.4711
 4XG  H11  H  HCH2  0   0.204  -0.9642  -1.3782  -1.2539
 4XG  H13  H  HCH2  0   0.228   1.3596  -1.5979  -0.0517
 4XG  H14  H  HCH2  0   0.193   1.5086  -0.6894  -1.5441
 4XG  H15  H  HCH2  0   0.229   2.6435   1.1625  -0.2303
 4XG  H16  H  HCH2  0   0.220   2.4661   0.1994   1.2265
 4XG  H17  H  HCH2  0   0.224   3.7712  -1.6383   0.1885
 4XG  H18  H  HCH2  0   0.185   4.0004  -0.6863  -1.2704
 4XG  H20  H  HCH3  0   0.188   6.4864  -1.2179  -0.6066
 4XG  H21  H  HCH3  0   0.231   7.0238  -0.5343   0.9337
 4XG  H22  H  HCH3  0   0.231   5.8989  -1.8911   0.9219
 4XG  H23  H  HCH3  0   0.236   4.6225   1.9618  -0.0298
 4XG  H24  H  HCH3  0   0.233   6.2947   1.6368   0.3972
 4XG  H25  H  HCH3  0   0.189   5.6859   1.1605  -1.1956

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
 4XG  CAE  CAD  aromatic  1.387  0.020  1.387
 4XG  CAE  CAM  aromatic  1.396  0.020  1.396
 4XG  CAD  CAF  aromatic  1.385  0.020  1.385
 4XG  NAC  CAM  single    1.386  0.020  1.386
 4XG  CAM  CAO  aromatic  1.407  0.020  1.407
 4XG  CAF  CAN  aromatic  1.395  0.020  1.395
 4XG  CAO  CAN  aromatic  1.391  0.020  1.391
 4XG  CAO  CAL  single    1.505  0.020  1.505
 4XG  CAN  CAH  single    1.504  0.020  1.504
 4XG  CAL  NAQ  single    1.447  0.020  1.447
 4XG  CAH  CAK  single    1.517  0.020  1.517
 4XG  CAK  NAQ  single    1.450  0.020  1.450
 4XG  NAQ  CAJ  single    1.452  0.020  1.452
 4XG  CAJ  CAG  single    1.523  0.020  1.523
 4XG  CAG  CAI  single    1.523  0.020  1.523
 4XG  CAI  NAP  single    1.452  0.020  1.452
 4XG  NAP  CAB  single    1.447  0.020  1.447
 4XG  NAP  CAA  single    1.447  0.020  1.447
 4XG  CAK  H1   single    0.970  0.020  1.090
 4XG  CAK  H2   single    0.970  0.020  1.090
 4XG  CAH  H3   single    0.970  0.020  1.090
 4XG  CAH  H4   single    0.970  0.020  1.090
 4XG  CAF  H5   single    0.930  0.020  1.080
 4XG  CAD  H6   single    0.930  0.020  1.080
 4XG  CAE  H7   single    0.930  0.020  1.080
 4XG  NAC  H8   single    0.890  0.020  1.040
 4XG  NAC  H9   single    0.890  0.020  1.040
 4XG  CAL  H10  single    0.970  0.020  1.090
 4XG  CAL  H11  single    0.970  0.020  1.090
 4XG  CAJ  H13  single    0.970  0.020  1.090
 4XG  CAJ  H14  single    0.970  0.020  1.090
 4XG  CAG  H15  single    0.970  0.020  1.090
 4XG  CAG  H16  single    0.970  0.020  1.090
 4XG  CAI  H17  single    0.970  0.020  1.090
 4XG  CAI  H18  single    0.970  0.020  1.090
 4XG  CAB  H20  single    0.970  0.020  1.090
 4XG  CAB  H21  single    0.970  0.020  1.090
 4XG  CAB  H22  single    0.970  0.020  1.090
 4XG  CAA  H23  single    0.970  0.020  1.090
 4XG  CAA  H24  single    0.970  0.020  1.090
 4XG  CAA  H25  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
 4XG  H2   CAK  H1   106.76  3.000
 4XG  H2   CAK  NAQ  109.63  3.000
 4XG  H1   CAK  NAQ  111.65  3.000
 4XG  H2   CAK  CAH  109.24  3.000
 4XG  H1   CAK  CAH  110.27  3.000
 4XG  NAQ  CAK  CAH  109.25  3.000
 4XG  H4   CAH  H3   106.30  3.000
 4XG  H4   CAH  CAN  109.84  3.000
 4XG  H3   CAH  CAN  109.66  3.000
 4XG  H4   CAH  CAK  110.09  3.000
 4XG  H3   CAH  CAK  109.01  3.000
 4XG  CAN  CAH  CAK  111.78  3.000
 4XG  CAO  CAN  CAF  120.14  3.000
 4XG  CAO  CAN  CAH  119.61  3.000
 4XG  CAF  CAN  CAH  120.25  3.000
 4XG  H5   CAF  CAD  120.37  3.000
 4XG  H5   CAF  CAN  119.69  3.000
 4XG  CAD  CAF  CAN  119.93  3.000
 4XG  H6   CAD  CAE  119.43  3.000
 4XG  H6   CAD  CAF  120.15  3.000
 4XG  CAE  CAD  CAF  120.41  3.000
 4XG  H7   CAE  CAM  119.48  3.000
 4XG  H7   CAE  CAD  120.17  3.000
 4XG  CAM  CAE  CAD  120.35  3.000
 4XG  CAO  CAM  NAC  120.27  3.000
 4XG  CAO  CAM  CAE  119.25  3.000
 4XG  NAC  CAM  CAE  120.41  3.000
 4XG  H9   NAC  H8   110.09  3.000
 4XG  H9   NAC  CAM  115.79  3.000
 4XG  H8   NAC  CAM  114.24  3.000
 4XG  CAL  CAO  CAM  118.83  3.000
 4XG  CAL  CAO  CAN  121.29  3.000
 4XG  CAM  CAO  CAN  119.88  3.000
 4XG  H11  CAL  H10  105.83  3.000
 4XG  H11  CAL  NAQ  111.36  3.000
 4XG  H10  CAL  NAQ  108.15  3.000
 4XG  H11  CAL  CAO  108.95  3.000
 4XG  H10  CAL  CAO  109.11  3.000
 4XG  NAQ  CAL  CAO  113.15  3.000
 4XG  CAJ  NAQ  CAL  110.77  3.000
 4XG  CAJ  NAQ  CAK  113.46  3.000
 4XG  CAL  NAQ  CAK  110.71  3.000
 4XG  H14  CAJ  H13  105.86  3.000
 4XG  H14  CAJ  CAG  110.07  3.000
 4XG  H13  CAJ  CAG  108.18  3.000
 4XG  H14  CAJ  NAQ  111.45  3.000
 4XG  H13  CAJ  NAQ  107.62  3.000
 4XG  CAG  CAJ  NAQ  113.31  3.000
 4XG  H16  CAG  H15  106.87  3.000
 4XG  H16  CAG  CAI  109.17  3.000
 4XG  H15  CAG  CAI  110.30  3.000
 4XG  H16  CAG  CAJ  109.08  3.000
 4XG  H15  CAG  CAJ  110.47  3.000
 4XG  CAI  CAG  CAJ  110.85  3.000
 4XG  H18  CAI  H17  106.05  3.000
 4XG  H18  CAI  NAP  111.38  3.000
 4XG  H17  CAI  NAP  107.70  3.000
 4XG  H18  CAI  CAG  109.59  3.000
 4XG  H17  CAI  CAG  108.14  3.000
 4XG  NAP  CAI  CAG  113.63  3.000
 4XG  CAA  NAP  CAB  110.54  3.000
 4XG  CAA  NAP  CAI  112.55  3.000
 4XG  CAB  NAP  CAI  111.04  3.000
 4XG  H22  CAB  H21  107.74  3.000
 4XG  H22  CAB  H20  107.69  3.000
 4XG  H21  CAB  H20  107.53  3.000
 4XG  H22  CAB  NAP  110.16  3.000
 4XG  H21  CAB  NAP  110.06  3.000
 4XG  H20  CAB  NAP  113.46  3.000
 4XG  H25  CAA  H24  107.66  3.000
 4XG  H25  CAA  H23  107.70  3.000
 4XG  H24  CAA  H23  107.31  3.000
 4XG  H25  CAA  NAP  113.07  3.000
 4XG  H24  CAA  NAP  109.78  3.000
 4XG  H23  CAA  NAP  111.10  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
 4XG  CONST_01  CAE  CAD  CAF  CAN     0.00   0.0  0
 4XG  CONST_02  CAE  CAM  CAO  CAN     0.00   0.0  0
 4XG  CONST_03  CAM  CAE  CAD  CAF     0.00   0.0  0
 4XG  CONST_04  CAM  CAO  CAN  CAF     0.00   0.0  0
 4XG  CONST_05  CAO  CAM  CAE  CAD     0.00   0.0  0
 4XG  CONST_06  CAO  CAN  CAF  CAD     0.00   0.0  0
 4XG  CONST_07  NAC  CAM  CAO  CAN   180.00   0.0  0
 4XG  CONST_08  NAC  CAM  CAE  CAD   180.00   0.0  0
 4XG  CONST_09  CAL  CAO  CAM  NAC     0.00   0.0  0
 4XG  CONST_10  H5   CAF  CAN  CAH     0.00   0.0  0
 4XG  CONST_11  H6   CAD  CAF  CAN   180.00   0.0  0
 4XG  CONST_12  H7   CAE  CAD  CAF   180.00   0.0  0
 4XG  Var_01    CAF  CAN  CAH  CAK  -162.85  30.0  1
 4XG  Var_02    CAO  CAL  NAQ  CAK   -48.61  30.0  1
 4XG  Var_03    CAL  NAQ  CAK  CAH    68.25  30.0  1
 4XG  Var_04    NAQ  CAL  CAO  CAN    13.86  30.0  1
 4XG  Var_05    NAQ  CAK  CAH  CAN   -50.84  30.0  1
 4XG  Var_06    CAG  CAJ  NAQ  CAK    76.22  30.0  3
 4XG  Var_07    CAI  CAG  CAJ  NAQ   177.02  30.0  3
 4XG  Var_08    NAP  CAI  CAG  CAJ  -175.36  30.0  3
 4XG  Var_09    CAB  NAP  CAI  CAG   164.97  30.0  3
 4XG  Var_10    H20  CAB  NAP  CAI    62.17  30.0  3
 4XG  Var_11    H23  CAA  NAP  CAI    59.79  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
 4XG  plan-1  CAH  0.020
 4XG  plan-1  CAN  0.020
 4XG  plan-1  CAF  0.020
 4XG  plan-1  CAD  0.020
 4XG  plan-1  CAE  0.020
 4XG  plan-1  CAM  0.020
 4XG  plan-1  NAC  0.020
 4XG  plan-1  CAO  0.020
 4XG  plan-1  CAL  0.020
 4XG  plan-1  H5   0.020
 4XG  plan-1  H6   0.020
 4XG  plan-1  H7   0.020
 4XG  plan-2  CAM  0.020
 4XG  plan-2  NAC  0.020
 4XG  plan-2  H8   0.020
 4XG  plan-2  H9   0.020

