# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:25:22 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc3OCCOc3cc2n1
#
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
 X0U  X0U  6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine  ligand  22  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X0U
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
 X0U  N1    N  N     0  -0.454   2.1348  -1.3262   0.0036
 X0U  N2    N  NH2   0  -0.780   4.3780  -0.6802   0.1039
 X0U  C1    C  CR66  0   0.327  -1.5153  -0.7400   0.0074
 X0U  C2    C  CR66  0   0.235  -1.5186   0.6648   0.0465
 X0U  C3    C  C     0  -0.225  -3.8156   0.6358  -0.3483
 X0U  C4    C  C     0  -0.207  -3.8279  -0.7111   0.3321
 X0U  C5    C  CR16  0  -0.439  -0.3205  -1.4427  -0.0075
 X0U  C6    C  CR56  0   0.335   0.8852  -0.7516   0.0195
 X0U  C7    C  CR56  0  -0.277   0.8625   0.6502   0.0732
 X0U  C8    C  CR16  0  -0.274  -0.3216   1.3650   0.0782
 X0U  C9    C  CR5   0   0.324   3.0556  -0.4242   0.0473
 X0U  O1    O  O     0  -0.487  -2.6693  -1.4492  -0.0195
 X0U  O2    O  O     0  -0.465  -2.6749   1.3748   0.0540
 X0U  S     S  S2    0   0.006   2.4969   1.2472   0.1121
 X0U  H21N  H  HNH2  0   0.418   4.6573  -1.6211  -0.1214
 X0U  H22N  H  HNH2  0   0.423   5.0293   0.0285  -0.1867
 X0U  H5    H  HCR6  0   0.262  -0.3326  -2.5247  -0.0390
 X0U  H8    H  HCR6  0   0.262  -0.3350   2.4468   0.1083
 X0U  H31C  H  H     0   0.289  -3.8243   0.5135  -1.4369
 X0U  H32C  H  H     0   0.270  -4.6923   1.2141  -0.0607
 X0U  H41C  H  H     0   0.241  -3.8828  -0.5885   1.4192
 X0U  H42C  H  H     0   0.216  -4.6901  -1.2929   0.0095

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
 X0U  N1  C6    aromatic  1.375  0.020  1.375
 X0U  N1  C9    aromatic  1.290  0.020  1.290
 X0U  N2  C9    single    1.348  0.020  1.348
 X0U  C1  C2    aromatic  1.405  0.020  1.405
 X0U  C1  C5    aromatic  1.386  0.020  1.386
 X0U  C1  O1    single    1.355  0.020  1.355
 X0U  C2  C8    aromatic  1.387  0.020  1.387
 X0U  C2  O2    single    1.357  0.020  1.357
 X0U  C3  C4    single    1.509  0.020  1.509
 X0U  C3  O2    single    1.417  0.020  1.417
 X0U  C4  O1    single    1.418  0.020  1.418
 X0U  C5  C6    aromatic  1.390  0.020  1.390
 X0U  C6  C7    aromatic  1.403  0.020  1.403
 X0U  C7  C8    aromatic  1.383  0.020  1.383
 X0U  C7  S     aromatic  1.740  0.020  1.740
 X0U  C9  S     aromatic  1.763  0.020  1.763
 X0U  N2  H21N  single    0.890  0.020  1.040
 X0U  N2  H22N  single    0.890  0.020  1.040
 X0U  C5  H5    single    0.930  0.020  1.080
 X0U  C8  H8    single    0.930  0.020  1.080
 X0U  C3  H31C  single    0.970  0.020  1.090
 X0U  C3  H32C  single    0.970  0.020  1.090
 X0U  C4  H41C  single    0.970  0.020  1.090
 X0U  C4  H42C  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
 X0U  C9    N1  C6    110.86  3.000
 X0U  H22N  N2  H21N  114.47  3.000
 X0U  H22N  N2  C9    119.30  3.000
 X0U  H21N  N2  C9    116.11  3.000
 X0U  O1    C1  C5    117.95  3.000
 X0U  O1    C1  C2    121.46  3.000
 X0U  C5    C1  C2    120.60  3.000
 X0U  O2    C2  C8    118.11  3.000
 X0U  O2    C2  C1    121.68  3.000
 X0U  C8    C2  C1    120.21  3.000
 X0U  H32C  C3  H31C  108.38  3.000
 X0U  H32C  C3  O2    107.22  3.000
 X0U  H31C  C3  O2    110.28  3.000
 X0U  H32C  C3  C4    110.39  3.000
 X0U  H31C  C3  C4    110.38  3.000
 X0U  O2    C3  C4    110.12  3.000
 X0U  H42C  C4  H41C  108.31  3.000
 X0U  H42C  C4  O1    107.18  3.000
 X0U  H41C  C4  O1    110.20  3.000
 X0U  H42C  C4  C3    110.47  3.000
 X0U  H41C  C4  C3    110.36  3.000
 X0U  O1    C4  C3    110.25  3.000
 X0U  H5    C5  C6    120.48  3.000
 X0U  H5    C5  C1    119.82  3.000
 X0U  C6    C5  C1    119.70  3.000
 X0U  C7    C6  C5    118.91  3.000
 X0U  C7    C6  N1    115.63  3.000
 X0U  C5    C6  N1    125.46  3.000
 X0U  S     C7  C8    128.80  3.000
 X0U  S     C7  C6    109.17  3.000
 X0U  C8    C7  C6    122.03  3.000
 X0U  H8    C8  C7    121.82  3.000
 X0U  H8    C8  C2    119.63  3.000
 X0U  C7    C8  C2    118.54  3.000
 X0U  S     C9  N2    119.28  3.000
 X0U  S     C9  N1    115.97  3.000
 X0U  N2    C9  N1    124.68  3.000
 X0U  C4    O1  C1    114.74  3.000
 X0U  C3    O2  C2    114.29  3.000
 X0U  C9    S   C7     88.37  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
 X0U  CONST_01  C1    C5  C6  N1  180.00   0.0  0
 X0U  CONST_02  C8    C7  C6  N1  180.00   0.0  0
 X0U  CONST_03  S     C7  C6  N1    0.00   0.0  0
 X0U  CONST_04  C7    S   C9  N1    0.00   0.0  0
 X0U  CONST_05  C7    C8  C2  C1    0.00   0.0  0
 X0U  CONST_06  C7    C6  C5  C1    0.00   0.0  0
 X0U  CONST_07  C6    C5  C1  C2    0.00   0.0  0
 X0U  CONST_08  C6    C7  C8  C2    0.00   0.0  0
 X0U  CONST_09  S     C7  C8  C2  180.00   0.0  0
 X0U  CONST_10  C8    C2  C1  C5    0.00   0.0  0
 X0U  CONST_11  C9    N1  C6  C5  180.00   0.0  0
 X0U  CONST_12  C8    C7  C6  C5    0.00   0.0  0
 X0U  CONST_13  S     C7  C6  C5  180.00   0.0  0
 X0U  CONST_14  S     C9  N1  C6    0.00   0.0  0
 X0U  CONST_15  C9    S   C7  C6    0.00   0.0  0
 X0U  CONST_16  C9    N1  C6  C7    0.00   0.0  0
 X0U  CONST_17  C9    S   C7  C8  180.00   0.0  0
 X0U  CONST_18  C6    N1  C9  N2  180.00   0.0  0
 X0U  CONST_19  C7    S   C9  N2  180.00   0.0  0
 X0U  CONST_20  H5    C5  C6  N1    0.00   0.0  0
 X0U  CONST_21  H8    C8  C2  C1  180.00   0.0  0
 X0U  CONST_22  H21N  N2  C9  N1    0.00   0.0  0
 X0U  Var_01    C3    C4  O1  C1   44.27  30.0  1
 X0U  Var_02    C4    C3  O2  C2   45.57  30.0  1
 X0U  Var_03    C8    C2  O2  C3  163.36  30.0  1
 X0U  Var_04    C5    C1  O1  C4  164.90  30.0  1
 X0U  Var_05    O2    C3  C4  O1  -60.42  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
 X0U  plan-1  N2    0.020
 X0U  plan-1  C9    0.020
 X0U  plan-1  H21N  0.020
 X0U  plan-1  H22N  0.020
 X0U  plan-2  N1    0.020
 X0U  plan-2  N2    0.020
 X0U  plan-2  C1    0.020
 X0U  plan-2  C2    0.020
 X0U  plan-2  C5    0.020
 X0U  plan-2  C6    0.020
 X0U  plan-2  C7    0.020
 X0U  plan-2  C8    0.020
 X0U  plan-2  C9    0.020
 X0U  plan-2  O1    0.020
 X0U  plan-2  O2    0.020
 X0U  plan-2  S     0.020
 X0U  plan-2  H5    0.020
 X0U  plan-2  H8    0.020

