# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:15:40 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: (1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCOCC1)c2ccc3snnc3c2
#
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
 V3J  V3J  (1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone  ligand  28  17  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V3J
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
 V3J  C10  C  CH2   0  -0.336  10.6038  20.8181  -1.0486
 V3J  C13  C  CH2   0  -0.185   9.3584  18.2856  -1.2167
 V3J  C01  C  CR16  0  -0.245  11.5653  22.5361   1.3973
 V3J  C02  C  CR16  0  -0.260  11.7983  23.8545   1.7206
 V3J  C03  C  CR56  0  -0.253  10.7493  24.5770   2.2873
 V3J  C04  C  CR56  0   0.328   9.5117  23.9688   2.5328
 V3J  C05  C  CR16  0  -0.289   9.2945  22.6259   2.2243
 V3J  C06  C  CR6   0  -0.086  10.3211  21.9190   1.6363
 V3J  C07  C  C     0   0.528  10.1247  20.4566   1.3707
 V3J  O08  O  O     0  -0.482   9.7242  19.7379   2.2760
 V3J  N09  N  NT    0  -0.461  10.4363  19.9998   0.1426
 V3J  C11  C  CH2   0  -0.173   9.5532  20.4361  -2.0810
 V3J  O12  O  O2    0  -0.481   9.5795  19.0593  -2.3754
 V3J  C14  C  CH2   0  -0.332  10.4036  18.5758  -0.1539
 V3J  N15  N  N     0  -0.229   8.5897  24.8157   3.0974
 V3J  N16  N  N     0  -0.301   9.0085  25.9778   3.2948
 V3J  S17  S  S2    0   0.409  10.6309  26.1998   2.8047
 V3J  H1   H  HCH2  0   0.256  11.6090  20.6685  -1.4536
 V3J  H2   H  HCH2  0   0.278  10.4900  21.8744  -0.8181
 V3J  H3   H  HCH2  0   0.212   8.3559  18.4769  -0.8086
 V3J  H4   H  HCH2  0   0.246   9.4095  17.2360  -1.5085
 V3J  H6   H  HCR6  0   0.289  12.7632  24.3059   1.5382
 V3J  H7   H  HCR6  0   0.290   8.3366  22.1695   2.4368
 V3J  H8   H  HCH2  0   0.248   9.7428  20.9760  -3.0098
 V3J  H9   H  HCH2  0   0.210   8.5627  20.7337  -1.7089
 V3J  H10  H  HCH2  0   0.272  10.1872  18.0121   0.7498
 V3J  H11  H  HCH2  0   0.256  11.3928  18.2763  -0.5130
 V3J  H5   H  HCR6  0   0.289  12.3690  21.9608   0.9552

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
 V3J  O12  C11  single    1.408  0.020  1.408
 V3J  O12  C13  single    1.411  0.020  1.411
 V3J  C11  C10  single    1.522  0.020  1.522
 V3J  C13  C14  single    1.519  0.020  1.519
 V3J  C10  N09  single    1.455  0.020  1.455
 V3J  C14  N09  single    1.455  0.020  1.455
 V3J  N09  C07  single    1.347  0.020  1.347
 V3J  C07  C06  single    1.499  0.020  1.499
 V3J  C07  O08  double    1.223  0.020  1.223
 V3J  C01  C06  aromatic  1.409  0.020  1.409
 V3J  C01  C02  aromatic  1.377  0.020  1.377
 V3J  C06  C05  aromatic  1.378  0.020  1.378
 V3J  C02  C03  aromatic  1.394  0.020  1.394
 V3J  C05  C04  aromatic  1.395  0.020  1.395
 V3J  C03  C04  aromatic  1.401  0.020  1.401
 V3J  C03  S17  aromatic  1.707  0.020  1.707
 V3J  C04  N15  aromatic  1.373  0.020  1.373
 V3J  S17  N16  aromatic  1.709  0.020  1.709
 V3J  N15  N16  aromatic  1.251  0.020  1.251
 V3J  C10  H1   single    0.970  0.020  1.090
 V3J  C10  H2   single    0.970  0.020  1.090
 V3J  C13  H3   single    0.970  0.020  1.090
 V3J  C13  H4   single    0.970  0.020  1.090
 V3J  C01  H5   single    0.930  0.020  1.080
 V3J  C02  H6   single    0.930  0.020  1.080
 V3J  C05  H7   single    0.930  0.020  1.080
 V3J  C11  H8   single    0.970  0.020  1.090
 V3J  C11  H9   single    0.970  0.020  1.090
 V3J  C14  H10  single    0.970  0.020  1.090
 V3J  C14  H11  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
 V3J  H2   C10  H1   107.90  3.000
 V3J  H2   C10  C11  108.39  3.000
 V3J  H1   C10  C11  110.42  3.000
 V3J  H2   C10  N09  111.16  3.000
 V3J  H1   C10  N09  109.39  3.000
 V3J  C11  C10  N09  109.56  3.000
 V3J  H4   C13  H3   108.03  3.000
 V3J  H4   C13  C14  109.81  3.000
 V3J  H3   C13  C14  109.55  3.000
 V3J  H4   C13  O12  107.50  3.000
 V3J  H3   C13  O12  110.64  3.000
 V3J  C14  C13  O12  111.23  3.000
 V3J  H5   C01  C06  119.47  3.000
 V3J  H5   C01  C02  118.61  3.000
 V3J  C06  C01  C02  121.92  3.000
 V3J  H6   C02  C03  121.60  3.000
 V3J  H6   C02  C01  120.74  3.000
 V3J  C03  C02  C01  117.66  3.000
 V3J  S17  C03  C04  107.36  3.000
 V3J  S17  C03  C02  131.91  3.000
 V3J  C04  C03  C02  120.73  3.000
 V3J  N15  C04  C05  125.46  3.000
 V3J  N15  C04  C03  113.42  3.000
 V3J  C05  C04  C03  121.12  3.000
 V3J  H7   C05  C06  121.79  3.000
 V3J  H7   C05  C04  120.03  3.000
 V3J  C06  C05  C04  118.18  3.000
 V3J  C07  C06  C05  118.58  3.000
 V3J  C05  C06  C01  120.36  3.000
 V3J  C07  C06  C01  120.85  3.000
 V3J  N09  C07  O08  123.46  3.000
 V3J  O08  C07  C06  119.00  3.000
 V3J  N09  C07  C06  117.52  3.000
 V3J  C14  N09  C07  120.83  3.000
 V3J  C07  N09  C10  125.63  3.000
 V3J  C14  N09  C10  112.72  3.000
 V3J  H9   C11  H8   108.11  3.000
 V3J  H9   C11  O12  110.63  3.000
 V3J  H8   C11  O12  107.61  3.000
 V3J  H9   C11  C10  108.94  3.000
 V3J  H8   C11  C10  109.48  3.000
 V3J  O12  C11  C10  111.98  3.000
 V3J  C11  O12  C13  111.20  3.000
 V3J  H11  C14  H10  108.11  3.000
 V3J  H11  C14  N09  108.33  3.000
 V3J  H10  C14  N09  110.04  3.000
 V3J  H11  C14  C13  109.89  3.000
 V3J  H10  C14  C13  110.23  3.000
 V3J  N09  C14  C13  110.19  3.000
 V3J  N16  N15  C04  114.39  3.000
 V3J  S17  N16  N15  113.15  3.000
 V3J  N16  S17  C03   91.68  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
 V3J  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 V3J  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 V3J  CONST_03  S17  C03  C02  C01  180.00   0.0  0
 V3J  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 V3J  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 V3J  CONST_06  N15  C04  C03  C02  180.00   0.0  0
 V3J  CONST_07  N16  S17  C03  C02  180.00   0.0  0
 V3J  CONST_08  C06  C01  C02  C03    0.00   0.0  0
 V3J  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 V3J  CONST_10  N16  N15  C04  C03    0.00   0.0  0
 V3J  CONST_11  N15  N16  S17  C03    0.00   0.0  0
 V3J  CONST_12  N16  S17  C03  C04    0.00   0.0  0
 V3J  CONST_13  S17  N16  N15  C04    0.00   0.0  0
 V3J  CONST_14  S17  C03  C04  C05  180.00   0.0  0
 V3J  CONST_15  N16  N15  C04  C05  180.00   0.0  0
 V3J  CONST_16  N15  C04  C05  C06  180.00   0.0  0
 V3J  CONST_17  S17  C03  C04  N15    0.00   0.0  0
 V3J  CONST_18  C07  C06  C01  C02  180.00   0.0  0
 V3J  CONST_19  C07  C06  C05  C04  180.00   0.0  0
 V3J  CONST_21  C14  N09  C07  C06  180.00   0.0  0
 V3J  CONST_22  H7   C05  C06  C01  180.00   0.0  0
 V3J  CONST_23  H5   C01  C02  C03  180.00   0.0  0
 V3J  CONST_24  H6   C02  C03  C04  180.00   0.0  0
 V3J  CONST_26  C14  N09  C07  O08    0.00   0.0  0
 V3J  Var_01    C13  C14  N09  C10  -53.12  30.0  1
 V3J  Var_02    O12  C11  C10  N09  -54.94  30.0  1
 V3J  Var_03    O12  C13  C14  N09   55.31  30.0  1
 V3J  Var_04    C14  C13  O12  C11  -58.72  30.0  1
 V3J  Var_05    C14  N09  C10  C11   52.53  30.0  1
 V3J  Var_06    N09  C07  C06  C01  -54.02  30.0  2
 V3J  Var_07    H8   C11  O12  C13  179.25  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
 V3J  plan-1  C01  0.020
 V3J  plan-1  C02  0.020
 V3J  plan-1  C03  0.020
 V3J  plan-1  C04  0.020
 V3J  plan-1  C05  0.020
 V3J  plan-1  C06  0.020
 V3J  plan-1  C07  0.020
 V3J  plan-1  N15  0.020
 V3J  plan-1  N16  0.020
 V3J  plan-1  S17  0.020
 V3J  plan-1  H6   0.020
 V3J  plan-1  H7   0.020
 V3J  plan-1  H5   0.020
 V3J  plan-2  C10  0.020
 V3J  plan-2  C06  0.020
 V3J  plan-2  C07  0.020
 V3J  plan-2  O08  0.020
 V3J  plan-2  N09  0.020
 V3J  plan-2  C14  0.020

