# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 18:25:39 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c2CCCCc2nc3sccc13
#
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
 1LW  1LW  5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine  ligand  26  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1LW
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
 1LW  C01   C  CR15  0  -0.213  -2.4895   1.3173   0.0040
 1LW  C02   C  CR15  0  -0.466  -3.4586   0.3760   0.0074
 1LW  S03   S  S2    0   0.178  -2.8352  -1.2408   0.0131
 1LW  C04   C  CR56  0  -0.104  -1.1955  -0.6472   0.0148
 1LW  C05   C  CR56  0   0.071  -1.1732   0.7492   0.0083
 1LW  C06   C  CR6   0   0.357   0.0919   1.3692   0.0054
 1LW  C07   C  CR6   0  -0.030   1.2244   0.5365   0.0360
 1LW  C08   C  CR6   0   0.169   1.0457  -0.8517   0.0191
 1LW  N09   N  N     0  -0.473  -0.1469  -1.4481   0.0094
 1LW  C10   C  CH2   0  -0.501   2.2283  -1.7847   0.0184
 1LW  C11   C  CH2   0  -0.447   3.5271  -1.1095  -0.3937
 1LW  C12   C  CH2   0  -0.440   3.7071   0.1765   0.3953
 1LW  C13   C  CH2   0  -0.517   2.5958   1.1636   0.0628
 1LW  N14   N  NH2   0  -0.854   0.2021   2.7219   0.0172
 1LW  H011  H  HCR5  0   0.266  -2.7051   2.3767   0.0047
 1LW  H021  H  HCR5  0   0.297  -4.5255   0.5360   0.0080
 1LW  H101  H  HCH2  0   0.246   2.3394  -2.2017   1.0257
 1LW  H102  H  HCH2  0   0.249   1.9996  -2.6307  -0.6330
 1LW  H112  H  HCH2  0   0.238   4.3649  -1.7898  -0.2304
 1LW  H111  H  HCH2  0   0.223   3.5086  -0.8841  -1.4648
 1LW  H121  H  HCH2  0   0.224   3.6926  -0.0515   1.4655
 1LW  H122  H  HCH2  0   0.238   4.6749   0.6347   0.1847
 1LW  H132  H  HCH2  0   0.244   2.8041   1.6209  -0.9122
 1LW  H131  H  HCH2  0   0.245   2.6123   1.9840   0.7872
 1LW  H142  H  HNH2  0   0.397  -0.6028   3.2707  -0.2323
 1LW  H141  H  HNH2  0   0.405   1.0738   3.1408  -0.2593

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
 1LW  C11  C10   single    1.521  0.020  1.521
 1LW  C11  C12   single    1.519  0.020  1.519
 1LW  C10  C08   single    1.506  0.020  1.506
 1LW  C12  C13   single    1.523  0.020  1.523
 1LW  C08  N09   aromatic  1.333  0.020  1.333
 1LW  C08  C07   aromatic  1.400  0.020  1.400
 1LW  C13  C07   single    1.508  0.020  1.508
 1LW  N09  C04   aromatic  1.319  0.020  1.319
 1LW  C07  C06   aromatic  1.406  0.020  1.406
 1LW  C04  C05   aromatic  1.397  0.020  1.397
 1LW  C04  S03   aromatic  1.744  0.020  1.744
 1LW  C06  C05   aromatic  1.409  0.020  1.409
 1LW  C06  N14   single    1.357  0.020  1.357
 1LW  C05  C01   aromatic  1.434  0.020  1.434
 1LW  S03  C02   aromatic  1.733  0.020  1.733
 1LW  C01  C02   aromatic  1.351  0.020  1.351
 1LW  C01  H011  single    0.930  0.020  1.080
 1LW  C02  H021  single    0.930  0.020  1.080
 1LW  C10  H101  single    0.970  0.020  1.090
 1LW  C10  H102  single    0.970  0.020  1.090
 1LW  C11  H112  single    0.970  0.020  1.090
 1LW  C11  H111  single    0.970  0.020  1.090
 1LW  C12  H121  single    0.970  0.020  1.090
 1LW  C12  H122  single    0.970  0.020  1.090
 1LW  C13  H132  single    0.970  0.020  1.090
 1LW  C13  H131  single    0.970  0.020  1.090
 1LW  N14  H142  single    0.890  0.020  1.040
 1LW  N14  H141  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
 1LW  H011  C01  C05   124.85  3.000
 1LW  H011  C01  C02   122.67  3.000
 1LW  C05   C01  C02   112.49  3.000
 1LW  H021  C02  S03   119.62  3.000
 1LW  H021  C02  C01   127.30  3.000
 1LW  S03   C02  C01   113.08  3.000
 1LW  C04   S03  C02    91.19  3.000
 1LW  N09   C04  C05   126.45  3.000
 1LW  C05   C04  S03   110.82  3.000
 1LW  N09   C04  S03   122.73  3.000
 1LW  C06   C05  C04   117.02  3.000
 1LW  C06   C05  C01   130.55  3.000
 1LW  C04   C05  C01   112.43  3.000
 1LW  N14   C06  C07   121.65  3.000
 1LW  N14   C06  C05   120.76  3.000
 1LW  C07   C06  C05   117.56  3.000
 1LW  C13   C07  C08   121.91  3.000
 1LW  C13   C07  C06   119.12  3.000
 1LW  C08   C07  C06   118.97  3.000
 1LW  C10   C08  N09   115.16  3.000
 1LW  N09   C08  C07   123.91  3.000
 1LW  C10   C08  C07   120.94  3.000
 1LW  C08   N09  C04   116.06  3.000
 1LW  H102  C10  H101  105.95  3.000
 1LW  H102  C10  C11   111.18  3.000
 1LW  H101  C10  C11   109.36  3.000
 1LW  H102  C10  C08   108.41  3.000
 1LW  H101  C10  C08   108.34  3.000
 1LW  C11   C10  C08   113.30  3.000
 1LW  H111  C11  H112  106.72  3.000
 1LW  H111  C11  C12   109.63  3.000
 1LW  H112  C11  C12   111.03  3.000
 1LW  H111  C11  C10   110.00  3.000
 1LW  H112  C11  C10   109.77  3.000
 1LW  C12   C11  C10   109.65  3.000
 1LW  H122  C12  H121  106.73  3.000
 1LW  H122  C12  C13   109.44  3.000
 1LW  H121  C12  C13   109.81  3.000
 1LW  H122  C12  C11   111.11  3.000
 1LW  H121  C12  C11   109.27  3.000
 1LW  C13   C12  C11   110.41  3.000
 1LW  H131  C13  H132  105.84  3.000
 1LW  H131  C13  C12   109.29  3.000
 1LW  H132  C13  C12   109.01  3.000
 1LW  H131  C13  C07   109.69  3.000
 1LW  H132  C13  C07   109.28  3.000
 1LW  C12   C13  C07   113.45  3.000
 1LW  H141  N14  H142  113.46  3.000
 1LW  H141  N14  C06   118.88  3.000
 1LW  H142  N14  C06   118.48  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
 1LW  CONST_01  N09   C04  C05  C01  180.00   0.0  0
 1LW  CONST_02  S03   C04  C05  C01    0.00   0.0  0
 1LW  CONST_03  C07   C06  C05  C01  180.00   0.0  0
 1LW  CONST_04  C04   S03  C02  C01    0.00   0.0  0
 1LW  CONST_05  N09   C04  S03  C02  180.00   0.0  0
 1LW  CONST_06  C05   C04  S03  C02    0.00   0.0  0
 1LW  CONST_07  C04   C05  C01  C02    0.00   0.0  0
 1LW  CONST_08  C06   C05  C01  C02  180.00   0.0  0
 1LW  CONST_09  C08   N09  C04  S03  180.00   0.0  0
 1LW  CONST_10  C06   C05  C04  S03  180.00   0.0  0
 1LW  CONST_11  C05   C01  C02  S03    0.00   0.0  0
 1LW  CONST_12  C07   C08  N09  C04    0.00   0.0  0
 1LW  CONST_13  C07   C06  C05  C04    0.00   0.0  0
 1LW  CONST_14  C08   N09  C04  C05    0.00   0.0  0
 1LW  CONST_15  C08   C07  C06  C05    0.00   0.0  0
 1LW  CONST_16  N09   C08  C07  C06    0.00   0.0  0
 1LW  CONST_17  N09   C04  C05  C06    0.00   0.0  0
 1LW  CONST_18  N14   C06  C05  C01    0.00   0.0  0
 1LW  CONST_19  N14   C06  C05  C04  180.00   0.0  0
 1LW  CONST_20  N14   C06  C07  C08  180.00   0.0  0
 1LW  CONST_21  N14   C06  C07  C13    0.00   0.0  0
 1LW  CONST_22  H011  C01  C02  S03  180.00   0.0  0
 1LW  CONST_23  H021  C02  S03  C04  180.00   0.0  0
 1LW  Var_01    C12   C13  C07  C06  167.55  30.0  1
 1LW  Var_02    C11   C10  C08  C07  -17.93  30.0  1
 1LW  Var_03    C11   C12  C13  C07   45.05  30.0  1
 1LW  Var_04    C12   C11  C10  C08   49.26  30.0  1
 1LW  Var_05    C13   C12  C11  C10  -63.53  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
 1LW  plan-1  C01   0.020
 1LW  plan-1  C02   0.020
 1LW  plan-1  S03   0.020
 1LW  plan-1  C04   0.020
 1LW  plan-1  C05   0.020
 1LW  plan-1  C06   0.020
 1LW  plan-1  C07   0.020
 1LW  plan-1  C08   0.020
 1LW  plan-1  N09   0.020
 1LW  plan-1  C10   0.020
 1LW  plan-1  C13   0.020
 1LW  plan-1  N14   0.020
 1LW  plan-1  H011  0.020
 1LW  plan-1  H021  0.020
 1LW  plan-2  C06   0.020
 1LW  plan-2  N14   0.020
 1LW  plan-2  H142  0.020
 1LW  plan-2  H141  0.020

