# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:00:12 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c2CCCCc2nc3ccccc13
#
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
 THA  THA  1,2,3,4-tetrahydroacridin-9-amine  ligand  29  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_THA
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
 THA  C1    C  CR16  0  -0.264  -1.0048  -0.0112   3.6571
 THA  C2    C  CR16  0  -0.303  -1.6280   0.0018   2.4394
 THA  C3    C  CR66  0   0.157  -0.8802   0.0075   1.2371
 THA  C4    C  CR66  0   0.040   0.5327   0.0107   1.3156
 THA  C5    C  CR16  0  -0.317   1.1501  -0.0080   2.5866
 THA  C6    C  CR16  0  -0.259   0.4015  -0.0191   3.7335
 THA  N7    N  N     0  -0.498  -1.5528   0.0165   0.0681
 THA  C8    C  CR6   0   0.168  -0.8610   0.0004  -1.0518
 THA  C9    C  CR6   0  -0.037   0.5466  -0.0132  -1.1107
 THA  C10   C  CR6   0   0.359   1.2600   0.0271   0.0847
 THA  C11   C  CH2   0  -0.504  -1.6766  -0.0112  -2.3192
 THA  C12   C  CH2   0  -0.446  -0.8926   0.4128  -3.5515
 THA  C13   C  CH2   0  -0.439   0.4108  -0.3653  -3.6190
 THA  C14   C  CH2   0  -0.521   1.2911  -0.0318  -2.4220
 THA  N15   N  NH2   0  -0.857   2.6179   0.0358   0.0853
 THA  H1    H  HCR6  0   0.257  -1.5927  -0.0185   4.5661
 THA  H2    H  HCR6  0   0.251  -2.7083   0.0042   2.3664
 THA  H5    H  HCR6  0   0.246   2.2286  -0.0245   2.6784
 THA  H6    H  HCR6  0   0.258   0.8906  -0.0373   4.6983
 THA  H111  H  HCH2  0   0.249  -2.5537   0.6220  -2.1723
 THA  H112  H  HCH2  0   0.247  -2.0593  -1.0272  -2.4690
 THA  H121  H  HCH2  0   0.223  -0.6797   1.4861  -3.5108
 THA  H122  H  HCH2  0   0.238  -1.4953   0.2461  -4.4462
 THA  H131  H  HCH2  0   0.237   0.9534  -0.1446  -4.5399
 THA  H132  H  HCH2  0   0.223   0.1909  -1.4372  -3.6325
 THA  H141  H  HCH2  0   0.244   1.7573   0.9481  -2.5864
 THA  H142  H  HCH2  0   0.245   2.1163  -0.7495  -2.3697
 THA  HN51  H  HNH2  0   0.399   3.1073   0.3163   0.9171
 THA  HN52  H  HNH2  0   0.406   3.0943   0.3019  -0.7596

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
 THA  C1   C2    aromatic  1.368  0.020  1.368
 THA  C1   C6    aromatic  1.408  0.020  1.408
 THA  C1   H1    single    0.930  0.020  1.080
 THA  C2   C3    aromatic  1.416  0.020  1.416
 THA  C2   H2    single    0.930  0.020  1.080
 THA  C3   C4    aromatic  1.415  0.020  1.415
 THA  C3   N7    aromatic  1.349  0.020  1.349
 THA  C4   C5    aromatic  1.413  0.020  1.413
 THA  C4   C10   aromatic  1.430  0.020  1.430
 THA  C5   C6    aromatic  1.370  0.020  1.370
 THA  C5   H5    single    0.930  0.020  1.080
 THA  C6   H6    single    0.930  0.020  1.080
 THA  N7   C8    aromatic  1.316  0.020  1.316
 THA  C8   C9    aromatic  1.409  0.020  1.409
 THA  C8   C11   single    1.507  0.020  1.507
 THA  C9   C10   aromatic  1.393  0.020  1.393
 THA  C9   C14   single    1.508  0.020  1.508
 THA  C10  N15   single    1.358  0.020  1.358
 THA  C11  C12   single    1.521  0.020  1.521
 THA  C11  H111  single    0.970  0.020  1.090
 THA  C11  H112  single    0.970  0.020  1.090
 THA  C12  C13   single    1.519  0.020  1.519
 THA  C12  H121  single    0.970  0.020  1.090
 THA  C12  H122  single    0.970  0.020  1.090
 THA  C13  C14   single    1.523  0.020  1.523
 THA  C13  H131  single    0.970  0.020  1.090
 THA  C13  H132  single    0.970  0.020  1.090
 THA  C14  H141  single    0.970  0.020  1.090
 THA  C14  H142  single    0.970  0.020  1.090
 THA  N15  HN51  single    0.890  0.020  1.040
 THA  N15  HN52  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
 THA  H1    C1   C6    119.79  3.000
 THA  H1    C1   C2    120.00  3.000
 THA  C6    C1   C2    120.21  3.000
 THA  H2    C2   C3    118.02  3.000
 THA  H2    C2   C1    120.96  3.000
 THA  C3    C2   C1    121.02  3.000
 THA  N7    C3   C4    123.09  3.000
 THA  N7    C3   C2    118.20  3.000
 THA  C4    C3   C2    118.70  3.000
 THA  C10   C4   C5    123.52  3.000
 THA  C10   C4   C3    117.40  3.000
 THA  C5    C4   C3    119.08  3.000
 THA  H5    C5   C6    118.26  3.000
 THA  H5    C5   C4    120.78  3.000
 THA  C6    C5   C4    120.96  3.000
 THA  H6    C6   C5    119.99  3.000
 THA  H6    C6   C1    119.99  3.000
 THA  C5    C6   C1    120.02  3.000
 THA  C8    N7   C3    118.37  3.000
 THA  C11   C8   C9    120.36  3.000
 THA  C11   C8   N7    115.54  3.000
 THA  C9    C8   N7    124.10  3.000
 THA  C14   C9   C10   119.60  3.000
 THA  C14   C9   C8    121.99  3.000
 THA  C10   C9   C8    118.40  3.000
 THA  N15   C10  C9    120.85  3.000
 THA  N15   C10  C4    120.55  3.000
 THA  C9    C10  C4    118.56  3.000
 THA  H112  C11  H111  106.00  3.000
 THA  H112  C11  C12   109.13  3.000
 THA  H111  C11  C12   111.19  3.000
 THA  H112  C11  C8    108.12  3.000
 THA  H111  C11  C8    108.49  3.000
 THA  C12   C11  C8    113.59  3.000
 THA  H122  C12  H121  106.71  3.000
 THA  H122  C12  C13   111.04  3.000
 THA  H121  C12  C13   109.68  3.000
 THA  H122  C12  C11   109.69  3.000
 THA  H121  C12  C11   110.08  3.000
 THA  C13   C12  C11   109.60  3.000
 THA  H132  C13  H131  106.71  3.000
 THA  H132  C13  C14   109.90  3.000
 THA  H131  C13  C14   109.36  3.000
 THA  H132  C13  C12   109.25  3.000
 THA  H131  C13  C12   111.12  3.000
 THA  C14   C13  C12   110.42  3.000
 THA  H142  C14  H141  105.81  3.000
 THA  H142  C14  C13   109.25  3.000
 THA  H141  C14  C13   108.86  3.000
 THA  H142  C14  C9    109.79  3.000
 THA  H141  C14  C9    109.20  3.000
 THA  C13   C14  C9    113.63  3.000
 THA  HN52  N15  HN51  113.01  3.000
 THA  HN52  N15  C10   118.35  3.000
 THA  HN51  N15  C10   119.28  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
 THA  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 THA  CONST_02  N7   C3   C2   C1   180.00   0.0  0
 THA  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 THA  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 THA  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 THA  CONST_06  C10  C4   C3   C2   180.00   0.0  0
 THA  CONST_07  C8   N7   C3   C2   180.00   0.0  0
 THA  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 THA  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 THA  CONST_10  C9   C10  C4   C3     0.00   0.0  0
 THA  CONST_11  C9   C8   N7   C3     0.00   0.0  0
 THA  CONST_12  C8   N7   C3   C4     0.00   0.0  0
 THA  CONST_13  C8   C9   C10  C4     0.00   0.0  0
 THA  CONST_14  N7   C3   C4   C5   180.00   0.0  0
 THA  CONST_15  C9   C10  C4   C5   180.00   0.0  0
 THA  CONST_16  C10  C4   C5   C6   180.00   0.0  0
 THA  CONST_17  C10  C4   C3   N7     0.00   0.0  0
 THA  CONST_18  C10  C9   C8   N7     0.00   0.0  0
 THA  CONST_19  N15  C10  C4   C3   180.00   0.0  0
 THA  CONST_20  N15  C10  C4   C5     0.00   0.0  0
 THA  CONST_21  N15  C10  C9   C8   180.00   0.0  0
 THA  CONST_22  N15  C10  C9   C14    0.00   0.0  0
 THA  CONST_23  H5   C5   C6   C1   180.00   0.0  0
 THA  CONST_24  H6   C6   C1   C2   180.00   0.0  0
 THA  CONST_25  H1   C1   C2   C3   180.00   0.0  0
 THA  CONST_26  H2   C2   C3   C4   180.00   0.0  0
 THA  Var_01    C12  C11  C8   N7   161.52  30.0  1
 THA  Var_02    C13  C14  C9   C8   -13.72  30.0  1
 THA  Var_03    C13  C12  C11  C8    49.81  30.0  1
 THA  Var_04    C12  C13  C14  C9    44.90  30.0  1
 THA  Var_05    C14  C13  C12  C11  -63.43  30.0  1

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
 THA  plan-1  C1    0.020
 THA  plan-1  C2    0.020
 THA  plan-1  C3    0.020
 THA  plan-1  C4    0.020
 THA  plan-1  C5    0.020
 THA  plan-1  C6    0.020
 THA  plan-1  N7    0.020
 THA  plan-1  C8    0.020
 THA  plan-1  C9    0.020
 THA  plan-1  C10   0.020
 THA  plan-1  C11   0.020
 THA  plan-1  C14   0.020
 THA  plan-1  N15   0.020
 THA  plan-1  H1    0.020
 THA  plan-1  H2    0.020
 THA  plan-1  H5    0.020
 THA  plan-1  H6    0.020
 THA  plan-2  C10   0.020
 THA  plan-2  N15   0.020
 THA  plan-2  HN51  0.020
 THA  plan-2  HN52  0.020

