# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 15:38:20 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccnc2CCCCc12
#
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
 M1H  M1H  ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine  ligand  26  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M1H
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
 M1H  C10  C  CH2   0  -0.439   2.2177  -1.6516  -0.3476
 M1H  C01  C  CH3   0  -0.528  -3.5341  -1.1222   0.0526
 M1H  C03  C  CR6   0   0.443  -1.2879  -0.1190   0.0236
 M1H  C04  C  CR16  0  -0.434  -1.8072   1.1835   0.0200
 M1H  C05  C  CR16  0  -0.097  -0.9259   2.2458   0.0011
 M1H  C07  C  CR6   0   0.182   0.8983   0.8842  -0.0122
 M1H  C08  C  CH2   0  -0.494   2.4036   0.8055  -0.0162
 M1H  C09  C  CH2   0  -0.447   2.9335  -0.5518   0.4185
 M1H  C11  C  CH2   0  -0.518   0.7277  -1.6457  -0.0310
 M1H  C12  C  CR6   0  -0.044   0.1208  -0.2656  -0.0159
 M1H  N02  N  NH1   0  -0.683  -2.0970  -1.1998   0.0716
 M1H  N06  N  N     0  -0.466   0.3928   2.1252  -0.0069
 M1H  H1   H  HCH2  0   0.223   2.3657  -1.4984  -1.4209
 M1H  H2   H  HCH2  0   0.237   2.6342  -2.6319  -0.1091
 M1H  H3   H  HCH3  0   0.260  -3.9344  -2.1315   0.0885
 M1H  H4   H  HCH3  0   0.234  -3.9229  -0.5753   0.9148
 M1H  H5   H  HCH3  0   0.231  -3.9128  -0.6377  -0.8517
 M1H  H6   H  HCR6  0   0.265  -2.8724   1.3686   0.0357
 M1H  H7   H  HCR6  0   0.245  -1.3179   3.2586  -0.0003
 M1H  H8   H  HCH2  0   0.241   2.7633   1.0322  -1.0261
 M1H  H9   H  HCH2  0   0.244   2.7938   1.6006   0.6228
 M1H  H10  H  HCH2  0   0.222   2.7752  -0.6881   1.4931
 M1H  H11  H  HCH2  0   0.236   4.0114  -0.6018   0.2527
 M1H  H12  H  HCH2  0   0.240   0.2116  -2.2729  -0.7659
 M1H  H13  H  HCH2  0   0.243   0.5566  -2.1242   0.9407
 M1H  H14  H  HNH1  0   0.403  -1.6880  -2.1141   0.0035

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
 M1H  C05  C04  aromatic  1.380  0.020  1.380
 M1H  C05  N06  aromatic  1.324  0.020  1.324
 M1H  C04  C03  aromatic  1.402  0.020  1.402
 M1H  N06  C07  aromatic  1.340  0.020  1.340
 M1H  C03  N02  single    1.351  0.020  1.351
 M1H  C03  C12  aromatic  1.417  0.020  1.417
 M1H  C01  N02  single    1.439  0.020  1.439
 M1H  C07  C12  aromatic  1.388  0.020  1.388
 M1H  C07  C08  single    1.507  0.020  1.507
 M1H  C12  C11  single    1.508  0.020  1.508
 M1H  C08  C09  single    1.520  0.020  1.520
 M1H  C10  C11  single    1.523  0.020  1.523
 M1H  C10  C09  single    1.520  0.020  1.520
 M1H  C10  H1   single    0.970  0.020  1.090
 M1H  C10  H2   single    0.970  0.020  1.090
 M1H  C01  H3   single    0.970  0.020  1.090
 M1H  C01  H4   single    0.970  0.020  1.090
 M1H  C01  H5   single    0.970  0.020  1.090
 M1H  C04  H6   single    0.930  0.020  1.080
 M1H  C05  H7   single    0.930  0.020  1.080
 M1H  C08  H8   single    0.970  0.020  1.090
 M1H  C08  H9   single    0.970  0.020  1.090
 M1H  C09  H10  single    0.970  0.020  1.090
 M1H  C09  H11  single    0.970  0.020  1.090
 M1H  C11  H12  single    0.970  0.020  1.090
 M1H  C11  H13  single    0.970  0.020  1.090
 M1H  N02  H14  single    0.860  0.020  1.020

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
 M1H  H2   C10  H1   106.77  3.000
 M1H  H2   C10  C11  109.35  3.000
 M1H  H1   C10  C11  109.61  3.000
 M1H  H2   C10  C09  111.11  3.000
 M1H  H1   C10  C09  109.24  3.000
 M1H  C11  C10  C09  110.68  3.000
 M1H  H5   C01  H4   107.91  3.000
 M1H  H5   C01  H3   108.14  3.000
 M1H  H4   C01  H3   107.93  3.000
 M1H  H5   C01  N02  112.37  3.000
 M1H  H4   C01  N02  111.84  3.000
 M1H  H3   C01  N02  108.51  3.000
 M1H  N02  C03  C12  120.91  3.000
 M1H  C12  C03  C04  117.66  3.000
 M1H  N02  C03  C04  121.43  3.000
 M1H  H6   C04  C05  119.83  3.000
 M1H  H6   C04  C03  121.58  3.000
 M1H  C05  C04  C03  118.58  3.000
 M1H  H7   C05  N06  116.38  3.000
 M1H  H7   C05  C04  119.16  3.000
 M1H  N06  C05  C04  124.45  3.000
 M1H  N06  C07  C12  123.77  3.000
 M1H  C12  C07  C08  121.07  3.000
 M1H  N06  C07  C08  115.16  3.000
 M1H  H9   C08  H8   105.74  3.000
 M1H  H9   C08  C09  110.98  3.000
 M1H  H8   C08  C09  109.50  3.000
 M1H  H9   C08  C07  108.49  3.000
 M1H  H8   C08  C07  108.63  3.000
 M1H  C09  C08  C07  113.20  3.000
 M1H  H11  C09  H10  106.63  3.000
 M1H  H11  C09  C08  109.97  3.000
 M1H  H10  C09  C08  109.96  3.000
 M1H  H11  C09  C10  110.81  3.000
 M1H  H10  C09  C10  109.68  3.000
 M1H  C08  C09  C10  109.74  3.000
 M1H  H13  C11  H12  105.73  3.000
 M1H  H13  C11  C12  109.13  3.000
 M1H  H12  C11  C12  109.95  3.000
 M1H  H13  C11  C10  109.58  3.000
 M1H  H12  C11  C10  108.62  3.000
 M1H  C12  C11  C10  113.54  3.000
 M1H  C11  C12  C07  122.19  3.000
 M1H  C11  C12  C03  119.69  3.000
 M1H  C07  C12  C03  118.11  3.000
 M1H  H14  N02  C03  118.83  3.000
 M1H  H14  N02  C01  117.06  3.000
 M1H  C03  N02  C01  123.67  3.000
 M1H  C07  N06  C05  117.39  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
 M1H  CONST_01  N06  C05  C04  C03    0.00   0.0  0
 M1H  CONST_02  N06  C07  C12  C03    0.00   0.0  0
 M1H  CONST_03  C07  N06  C05  C04    0.00   0.0  0
 M1H  CONST_04  C07  C12  C03  C04    0.00   0.0  0
 M1H  CONST_05  C12  C03  C04  C05    0.00   0.0  0
 M1H  CONST_06  C12  C07  N06  C05    0.00   0.0  0
 M1H  CONST_07  N02  C03  C04  C05  180.00   0.0  0
 M1H  CONST_08  N02  C03  C12  C07  180.00   0.0  0
 M1H  CONST_09  N02  C03  C12  C11    0.00   0.0  0
 M1H  CONST_10  H7   C05  C04  C03  180.00   0.0  0
 M1H  CONST_11  H6   C04  C03  C12  180.00   0.0  0
 M1H  CONST_12  C04  C03  N02  C01    0.00   0.0  0
 M1H  CONST_13  C12  C03  N02  C01  180.00   0.0  0
 M1H  CONST_14  H14  N02  C03  C04  180.00   0.0  0
 M1H  Var_01    C03  C12  C11  C10  168.66  30.0  1
 M1H  Var_02    C07  C08  C09  C10   49.29  30.0  1
 M1H  Var_03    C11  C10  C09  C08  -62.68  30.0  1
 M1H  Var_04    N06  C07  C08  C09  161.63  30.0  1
 M1H  Var_05    C12  C11  C10  C09   43.81  30.0  1
 M1H  Var_06    H3   C01  N02  C03  179.30  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
 M1H  plan-1  C03  0.020
 M1H  plan-1  C04  0.020
 M1H  plan-1  C05  0.020
 M1H  plan-1  C07  0.020
 M1H  plan-1  C08  0.020
 M1H  plan-1  C11  0.020
 M1H  plan-1  C12  0.020
 M1H  plan-1  N02  0.020
 M1H  plan-1  N06  0.020
 M1H  plan-1  H6   0.020
 M1H  plan-1  H7   0.020
 M1H  plan-2  C01  0.020
 M1H  plan-2  C03  0.020
 M1H  plan-2  N02  0.020
 M1H  plan-2  H14  0.020

