# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:27:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23
#
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
 9C3  9C3  9-{4-[(propan-2-yl)oxy]phenyl}-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione  ligand  40  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9C3
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
 9C3  C4   C  CR16  0  -0.371   2.4750  -0.0014   0.8617
 9C3  C5   C  CR6   0   0.063   0.5468  -1.1900  -0.0031
 9C3  C6   C  CR6   0   0.391   3.2884  -0.5668  -0.1216
 9C3  C7   C  CR16  0  -0.378  -2.5932  -3.2737   0.1775
 9C3  C8   C  CR16  0  -0.151  -1.2399  -2.8891   0.1176
 9C3  C10  C  CR6   0  -0.097  -0.8761  -1.5733   0.0714
 9C3  C13  C  CH2   0  -0.656  -3.9685   1.2649   0.8080
 9C3  C15  C  CH3   0  -0.665   6.7533   0.3451   0.4317
 9C3  C1   C  CR16  0  -0.281   1.3721  -1.7562  -0.9746
 9C3  C2   C  CR16  0  -0.251   1.1241  -0.3095   0.9073
 9C3  C3   C  CR16  0  -0.344   2.7190  -1.4496  -1.0406
 9C3  C9   C  CR16  0   0.055  -3.5305  -2.2998   0.1953
 9C3  C11  C  CR6   0   0.571  -1.8930  -0.5551   0.0641
 9C3  C12  C  CH2   0  -0.325  -4.3017  -0.0179   0.0830
 9C3  C14  C  CH3   0  -0.681   4.9322   2.0447   0.0820
 9C3  C16  C  CH1   0  -0.003   5.2708   0.6383   0.5478
 9C3  N17  N  N     0  -0.667  -1.5184   0.7034  -0.0166
 9C3  N18  N  NR6   0  -0.524  -3.1945  -0.9814   0.1409
 9C3  O21  O  O2    0  -0.483   4.6074  -0.3437  -0.2555
 9C3  S22  S  S     0   1.325  -2.5310   1.9517   0.0125
 9C3  H1   H  HCR6  0   0.277   2.8736   0.6768   1.6034
 9C3  H2   H  HCR6  0   0.288  -2.8868  -4.3108   0.2258
 9C3  H3   H  HCR6  0   0.281  -0.4710  -3.6506   0.1265
 9C3  H4   H  HCH2  0   0.334  -4.7942   1.9718   0.7312
 9C3  H5   H  HCH2  0   0.317  -3.7343   1.0937   1.8592
 9C3  H6   H  HCH3  0   0.235   7.3147   1.0367   1.0590
 9C3  H7   H  HCH3  0   0.241   6.9851  -0.6674   0.7622
 9C3  H8   H  HCH3  0   0.230   7.1015   0.4650  -0.5957
 9C3  H9   H  HCR6  0   0.255   0.9523  -2.4379  -1.7045
 9C3  H10  H  HCR6  0   0.252   0.5166   0.1447   1.6779
 9C3  H11  H  HCR6  0   0.260   3.3398  -1.8920  -1.8096
 9C3  H12  H  HCR6  0   0.320  -4.5880  -2.5096   0.2527
 9C3  H13  H  HCH2  0   0.310  -5.1712  -0.4758   0.5477
 9C3  H14  H  HCH2  0   0.303  -4.5454   0.1764  -0.9624
 9C3  H15  H  HCH3  0   0.243   3.8665   2.2624   0.1515
 9C3  H16  H  HCH3  0   0.239   5.4559   2.7739   0.7002
 9C3  H17  H  HCH3  0   0.232   5.2446   2.1938  -0.9528
 9C3  H18  H  HCH1  0   0.230   4.9742   0.5120   1.5951
 9C3  O19  O  OS    0  -0.681  -1.9486   2.9974   0.8442
 9C3  O20  O  OS    0  -0.694  -2.9089   2.3358  -1.3477

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
 9C3  O21  C6   single    1.344  0.020  1.344
 9C3  O21  C16  single    1.432  0.020  1.432
 9C3  C8   C7   single    1.408  0.020  1.408
 9C3  C8   C10  double    1.366  0.020  1.366
 9C3  C7   C9   double    1.352  0.020  1.352
 9C3  C6   C3   aromatic  1.396  0.020  1.396
 9C3  C6   C4   aromatic  1.396  0.020  1.396
 9C3  C3   C1   aromatic  1.383  0.020  1.383
 9C3  C4   C2   aromatic  1.386  0.020  1.386
 9C3  C14  C16  single    1.520  0.020  1.520
 9C3  C1   C5   aromatic  1.395  0.020  1.395
 9C3  C2   C5   aromatic  1.392  0.020  1.392
 9C3  C5   C10  single    1.475  0.020  1.475
 9C3  C10  C11  single    1.439  0.020  1.439
 9C3  C9   N18  single    1.362  0.020  1.362
 9C3  C16  C15  single    1.516  0.020  1.516
 9C3  C11  N18  single    1.372  0.020  1.372
 9C3  C11  N17  double    1.316  0.020  1.316
 9C3  N18  C12  single    1.469  0.020  1.469
 9C3  N17  S22  single    1.608  0.020  1.608
 9C3  C12  C13  single    1.511  0.020  1.511
 9C3  O19  S22  double    1.458  0.020  1.458
 9C3  S22  C13  single    1.781  0.020  1.781
 9C3  S22  O20  double    1.463  0.020  1.463
 9C3  C4   H1   single    0.930  0.020  1.080
 9C3  C7   H2   single    0.930  0.020  1.080
 9C3  C8   H3   single    0.930  0.020  1.080
 9C3  C13  H4   single    0.970  0.020  1.090
 9C3  C13  H5   single    0.970  0.020  1.090
 9C3  C15  H6   single    0.970  0.020  1.090
 9C3  C15  H7   single    0.970  0.020  1.090
 9C3  C15  H8   single    0.970  0.020  1.090
 9C3  C1   H9   single    0.930  0.020  1.080
 9C3  C2   H10  single    0.930  0.020  1.080
 9C3  C3   H11  single    0.930  0.020  1.080
 9C3  C9   H12  single    0.930  0.020  1.080
 9C3  C12  H13  single    0.970  0.020  1.090
 9C3  C12  H14  single    0.970  0.020  1.090
 9C3  C14  H15  single    0.970  0.020  1.090
 9C3  C14  H16  single    0.970  0.020  1.090
 9C3  C14  H17  single    0.970  0.020  1.090
 9C3  C16  H18  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
 9C3  H1   C4   C2   118.43  3.000
 9C3  H1   C4   C6   121.50  3.000
 9C3  C2   C4   C6   120.06  3.000
 9C3  C2   C5   C1   117.84  3.000
 9C3  C2   C5   C10  122.09  3.000
 9C3  C1   C5   C10  120.02  3.000
 9C3  O21  C6   C3   116.08  3.000
 9C3  C3   C6   C4   118.84  3.000
 9C3  O21  C6   C4   125.07  3.000
 9C3  H2   C7   C9   120.22  3.000
 9C3  H2   C7   C8   121.73  3.000
 9C3  C9   C7   C8   118.04  3.000
 9C3  H3   C8   C10  119.26  3.000
 9C3  H3   C8   C7   119.36  3.000
 9C3  C10  C8   C7   121.37  3.000
 9C3  C11  C10  C8   119.57  3.000
 9C3  C11  C10  C5   119.83  3.000
 9C3  C8   C10  C5   120.58  3.000
 9C3  H5   C13  H4   109.42  3.000
 9C3  H5   C13  S22  108.53  3.000
 9C3  H4   C13  S22  109.27  3.000
 9C3  H5   C13  C12  112.12  3.000
 9C3  H4   C13  C12  110.49  3.000
 9C3  S22  C13  C12  106.93  3.000
 9C3  H8   C15  H7   108.64  3.000
 9C3  H8   C15  H6   107.93  3.000
 9C3  H7   C15  H6   107.79  3.000
 9C3  H8   C15  C16  111.28  3.000
 9C3  H7   C15  C16  111.37  3.000
 9C3  H6   C15  C16  109.69  3.000
 9C3  H9   C1   C3   118.99  3.000
 9C3  H9   C1   C5   119.70  3.000
 9C3  C3   C1   C5   121.30  3.000
 9C3  H10  C2   C5   119.92  3.000
 9C3  H10  C2   C4   118.53  3.000
 9C3  C5   C2   C4   121.55  3.000
 9C3  H11  C3   C1   120.11  3.000
 9C3  H11  C3   C6   119.49  3.000
 9C3  C1   C3   C6   120.40  3.000
 9C3  H12  C9   N18  115.59  3.000
 9C3  H12  C9   C7   122.67  3.000
 9C3  N18  C9   C7   121.73  3.000
 9C3  N18  C11  N17  124.81  3.000
 9C3  N17  C11  C10  118.42  3.000
 9C3  N18  C11  C10  116.76  3.000
 9C3  H14  C12  H13  107.82  3.000
 9C3  H14  C12  N18  108.84  3.000
 9C3  H13  C12  N18  108.05  3.000
 9C3  H14  C12  C13  110.97  3.000
 9C3  H13  C12  C13  109.20  3.000
 9C3  N18  C12  C13  111.83  3.000
 9C3  H17  C14  H16  108.00  3.000
 9C3  H17  C14  H15  108.25  3.000
 9C3  H16  C14  H15  107.45  3.000
 9C3  H17  C14  C16  110.69  3.000
 9C3  H16  C14  C16  109.77  3.000
 9C3  H15  C14  C16  112.53  3.000
 9C3  H18  C16  O21  109.38  3.000
 9C3  H18  C16  C14  109.84  3.000
 9C3  O21  C16  C14  111.07  3.000
 9C3  H18  C16  C15  108.40  3.000
 9C3  C14  C16  C15  111.93  3.000
 9C3  O21  C16  C15  106.11  3.000
 9C3  S22  N17  C11  124.22  3.000
 9C3  C12  N18  C11  120.61  3.000
 9C3  C12  N18  C9   116.79  3.000
 9C3  C11  N18  C9   122.50  3.000
 9C3  C16  O21  C6   120.83  3.000
 9C3  O20  S22  O19  116.44  3.000
 9C3  O20  S22  N17  110.47  3.000
 9C3  O19  S22  N17  108.40  3.000
 9C3  O20  S22  C13  107.95  3.000
 9C3  O19  S22  C13  110.14  3.000
 9C3  N17  S22  C13  102.54  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
 9C3  CONST_01  C1   C3   C6   C4     0.00   0.0  0
 9C3  CONST_02  C1   C5   C2   C4     0.00   0.0  0
 9C3  CONST_03  C6   C3   C1   C5     0.00   0.0  0
 9C3  CONST_04  C6   C4   C2   C5     0.00   0.0  0
 9C3  CONST_05  C3   C6   C4   C2     0.00   0.0  0
 9C3  CONST_06  C3   C1   C5   C2     0.00   0.0  0
 9C3  CONST_07  C10  C5   C2   C4   180.00   0.0  0
 9C3  CONST_08  C3   C1   C5   C10  180.00   0.0  0
 9C3  CONST_09  C9   N18  C11  C10    0.00   0.0  0
 9C3  CONST_10  C12  N18  C11  C10  180.00   0.0  0
 9C3  CONST_11  S22  N17  C11  C10  180.00   0.0  0
 9C3  CONST_12  N17  C11  N18  C9   180.00   0.0  0
 9C3  CONST_13  N17  C11  N18  C12    0.00   0.0  0
 9C3  CONST_14  S22  N17  C11  N18    0.00   0.0  0
 9C3  CONST_15  O21  C6   C3   C1   180.00   0.0  0
 9C3  CONST_16  O21  C6   C4   C2   180.00   0.0  0
 9C3  CONST_17  H11  C3   C6   C4   180.00   0.0  0
 9C3  CONST_18  H1   C4   C2   C5   180.00   0.0  0
 9C3  CONST_19  H9   C1   C3   C6   180.00   0.0  0
 9C3  CONST_20  H10  C2   C4   C6   180.00   0.0  0
 9C3  Var_01    C1   C5   C10  C8    51.47  30.0  3
 9C3  Var_02    C9   N18  C12  C13  146.36  30.0  1
 9C3  Var_03    N17  S22  C13  C12  -50.63  30.0  1
 9C3  Var_04    S22  C13  C12  N18   59.84  30.0  1
 9C3  Var_05    O19  S22  N17  C11  138.50  30.0  1
 9C3  Var_06    C14  C16  O21  C6   -74.16  30.0  3
 9C3  Var_07    H15  C14  C16  C15  179.40  30.0  3
 9C3  Var_08    H6   C15  C16  C14   61.11  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
 9C3  plan-1  C4   0.020
 9C3  plan-1  C5   0.020
 9C3  plan-1  C6   0.020
 9C3  plan-1  C10  0.020
 9C3  plan-1  C1   0.020
 9C3  plan-1  C2   0.020
 9C3  plan-1  C3   0.020
 9C3  plan-1  O21  0.020
 9C3  plan-1  H1   0.020
 9C3  plan-1  H9   0.020
 9C3  plan-1  H10  0.020
 9C3  plan-1  H11  0.020
 9C3  plan-2  C5   0.020
 9C3  plan-2  C7   0.020
 9C3  plan-2  C8   0.020
 9C3  plan-2  C10  0.020
 9C3  plan-2  C9   0.020
 9C3  plan-2  C11  0.020
 9C3  plan-2  C12  0.020
 9C3  plan-2  N17  0.020
 9C3  plan-2  N18  0.020
 9C3  plan-2  S22  0.020
 9C3  plan-2  H2   0.020
 9C3  plan-2  H3   0.020
 9C3  plan-2  H12  0.020

