# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:59:43 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(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
 9C0  9C0  '9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide'  ligand  42  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_9C0
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
 9C0  C4   C  CR16  0  -0.330   2.4774   0.4017   0.9789
 9C0  C5   C  CR6   0   0.068   0.7172  -0.9404   0.0070
 9C0  C6   C  CR6   0   0.191   3.3985  -0.0221   0.0221
 9C0  C7   C  CR16  0  -0.379  -2.1733  -3.3642  -0.0100
 9C0  C8   C  CR16  0  -0.149  -0.8718  -2.8278  -0.0111
 9C0  C10  C  CR6   0  -0.097  -0.6571  -1.4789   0.0109
 9C0  C13  C  CH2   0  -0.655  -4.0693   0.9458   0.7907
 9C0  C17  C  CT    0  -0.174   4.8443   0.4592  -0.0109
 9C0  C1   C  CR16  0  -0.285   1.6323  -1.3749  -0.9505
 9C0  C2   C  CR16  0  -0.241   1.1619  -0.0402   0.9705
 9C0  C3   C  CR16  0  -0.300   2.9415  -0.9221  -0.9418
 9C0  C9   C  CR16  0   0.056  -3.2149  -2.5024   0.0181
 9C0  C11  C  CR6   0   0.572  -1.7810  -0.5813   0.0166
 9C0  C12  C  CH2   0  -0.326  -4.2315  -0.3147  -0.0253
 9C0  C14  C  CH3   0  -0.665   5.1561   1.4321   1.1263
 9C0  C16  C  CH3   0  -0.631   5.7869  -0.7456   0.1122
 9C0  N18  N  N     0  -0.667  -1.5519   0.7132   0.0066
 9C0  N19  N  NR6   0  -0.524  -3.0280  -1.1545   0.0294
 9C0  S22  S  S     0   1.326  -2.6959   1.8406   0.0929
 9C0  H1   H  HCR6  0   0.250   2.7726   1.0909   1.7584
 9C0  H2   H  HCR6  0   0.288  -2.3489  -4.4286  -0.0154
 9C0  H3   H  HCR6  0   0.282  -0.0230  -3.4994  -0.0077
 9C0  H4   H  HCH2  0   0.334  -4.9663   1.5615   0.7296
 9C0  H5   H  HCH2  0   0.317  -3.8479   0.7317   1.8370
 9C0  H6   H  HCH3  0   0.229   4.4405   2.0277  -1.4720
 9C0  H7   H  HCH3  0   0.227   6.1349   1.5395  -1.3804
 9C0  H8   H  HCH3  0   0.227   4.9662   0.5084  -2.1980
 9C0  H9   H  HCR6  0   0.251   1.3175  -2.0643  -1.7249
 9C0  H10  H  HCR6  0   0.245   0.4827   0.3195   1.7314
 9C0  H11  H  HCR6  0   0.246   3.6114  -1.2822  -1.7131
 9C0  H12  H  HCR6  0   0.321  -4.2433  -2.8310   0.0339
 9C0  H13  H  HCH2  0   0.310  -5.0641  -0.8934   0.3666
 9C0  H14  H  HCH2  0   0.304  -4.4508  -0.0795  -1.0679
 9C0  H15  H  HCH3  0   0.230   4.5366   2.3297   1.0807
 9C0  H16  H  HCH3  0   0.230   5.0162   0.9742   2.1072
 9C0  H17  H  HCH3  0   0.237   6.1972   1.7520   1.0617
 9C0  H18  H  HCH3  0   0.227   6.8268  -0.4127   0.0924
 9C0  H19  H  HCH3  0   0.229   5.6239  -1.2829   1.0482
 9C0  H20  H  HCH3  0   0.228   5.6537  -1.4526  -0.7075
 9C0  O20  O  OS    0  -0.680  -2.2516   2.8753   1.0182
 9C0  C15  C  CH3   0  -0.630   5.1070   1.1732  -1.3444
 9C0  O21  O  OS    0  -0.693  -3.0780   2.2818  -1.2483

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
 9C0  C15  C17  single    1.535  0.020  1.535
 9C0  C16  C17  single    1.535  0.020  1.535
 9C0  C14  C17  single    1.529  0.020  1.529
 9C0  C17  C6   single    1.524  0.020  1.524
 9C0  C6   C3   aromatic  1.396  0.020  1.396
 9C0  C6   C4   aromatic  1.394  0.020  1.394
 9C0  C3   C1   aromatic  1.385  0.020  1.385
 9C0  C4   C2   aromatic  1.388  0.020  1.388
 9C0  C1   C5   aromatic  1.394  0.020  1.394
 9C0  C2   C5   aromatic  1.392  0.020  1.392
 9C0  C5   C10  single    1.476  0.020  1.476
 9C0  O21  S22  double    1.463  0.020  1.463
 9C0  N18  S22  single    1.608  0.020  1.608
 9C0  N18  C11  double    1.315  0.020  1.315
 9C0  O20  S22  double    1.457  0.020  1.457
 9C0  S22  C13  single    1.781  0.020  1.781
 9C0  C10  C11  single    1.438  0.020  1.438
 9C0  C10  C8   double    1.366  0.020  1.366
 9C0  C11  N19  single    1.372  0.020  1.372
 9C0  C8   C7   single    1.408  0.020  1.408
 9C0  C13  C12  single    1.510  0.020  1.510
 9C0  N19  C12  single    1.469  0.020  1.469
 9C0  N19  C9   single    1.361  0.020  1.361
 9C0  C7   C9   double    1.352  0.020  1.352
 9C0  C4   H1   single    0.930  0.020  1.080
 9C0  C7   H2   single    0.930  0.020  1.080
 9C0  C8   H3   single    0.930  0.020  1.080
 9C0  C13  H4   single    0.970  0.020  1.090
 9C0  C13  H5   single    0.970  0.020  1.090
 9C0  C15  H6   single    0.970  0.020  1.090
 9C0  C15  H7   single    0.970  0.020  1.090
 9C0  C15  H8   single    0.970  0.020  1.090
 9C0  C1   H9   single    0.930  0.020  1.080
 9C0  C2   H10  single    0.930  0.020  1.080
 9C0  C3   H11  single    0.930  0.020  1.080
 9C0  C9   H12  single    0.930  0.020  1.080
 9C0  C12  H13  single    0.970  0.020  1.090
 9C0  C12  H14  single    0.970  0.020  1.090
 9C0  C14  H15  single    0.970  0.020  1.090
 9C0  C14  H16  single    0.970  0.020  1.090
 9C0  C14  H17  single    0.970  0.020  1.090
 9C0  C16  H18  single    0.970  0.020  1.090
 9C0  C16  H19  single    0.970  0.020  1.090
 9C0  C16  H20  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
 9C0  H1   C4   C2   117.78  3.000
 9C0  H1   C4   C6   120.53  3.000
 9C0  C2   C4   C6   121.69  3.000
 9C0  C2   C5   C1   117.87  3.000
 9C0  C2   C5   C10  122.12  3.000
 9C0  C1   C5   C10  119.96  3.000
 9C0  C3   C6   C17  119.95  3.000
 9C0  C3   C6   C4   116.98  3.000
 9C0  C17  C6   C4   123.07  3.000
 9C0  H2   C7   C9   120.24  3.000
 9C0  H2   C7   C8   121.76  3.000
 9C0  C9   C7   C8   117.99  3.000
 9C0  H3   C8   C10  119.31  3.000
 9C0  H3   C8   C7   119.24  3.000
 9C0  C10  C8   C7   121.43  3.000
 9C0  C11  C10  C8   119.57  3.000
 9C0  C8   C10  C5   120.43  3.000
 9C0  C11  C10  C5   119.99  3.000
 9C0  H5   C13  H4   109.37  3.000
 9C0  H5   C13  S22  108.54  3.000
 9C0  H4   C13  S22  109.21  3.000
 9C0  H5   C13  C12  112.10  3.000
 9C0  H4   C13  C12  110.66  3.000
 9C0  S22  C13  C12  106.88  3.000
 9C0  C16  C17  C14  108.34  3.000
 9C0  C14  C17  C15  108.38  3.000
 9C0  C16  C17  C15  109.25  3.000
 9C0  C14  C17  C6   112.23  3.000
 9C0  C16  C17  C6   109.45  3.000
 9C0  C15  C17  C6   109.15  3.000
 9C0  H9   C1   C3   119.14  3.000
 9C0  H9   C1   C5   119.91  3.000
 9C0  C3   C1   C5   120.94  3.000
 9C0  H10  C2   C5   120.10  3.000
 9C0  H10  C2   C4   119.02  3.000
 9C0  C5   C2   C4   120.87  3.000
 9C0  H11  C3   C1   118.12  3.000
 9C0  H11  C3   C6   120.25  3.000
 9C0  C1   C3   C6   121.64  3.000
 9C0  H12  C9   N19  115.60  3.000
 9C0  H12  C9   C7   122.68  3.000
 9C0  N19  C9   C7   121.72  3.000
 9C0  N19  C11  N18  124.73  3.000
 9C0  N19  C11  C10  116.70  3.000
 9C0  N18  C11  C10  118.57  3.000
 9C0  H14  C12  H13  107.78  3.000
 9C0  H14  C12  N19  108.88  3.000
 9C0  H13  C12  N19  108.05  3.000
 9C0  H14  C12  C13  110.97  3.000
 9C0  H13  C12  C13  109.38  3.000
 9C0  N19  C12  C13  111.66  3.000
 9C0  H17  C14  H16  107.36  3.000
 9C0  H17  C14  H15  107.34  3.000
 9C0  H16  C14  H15  108.05  3.000
 9C0  H17  C14  C17  109.70  3.000
 9C0  H16  C14  C17  112.05  3.000
 9C0  H15  C14  C17  112.12  3.000
 9C0  H20  C16  H19  107.89  3.000
 9C0  H20  C16  H18  107.47  3.000
 9C0  H19  C16  H18  107.93  3.000
 9C0  H20  C16  C17  111.94  3.000
 9C0  H19  C16  C17  111.31  3.000
 9C0  H18  C16  C17  110.13  3.000
 9C0  S22  N18  C11  124.46  3.000
 9C0  C12  N19  C11  120.36  3.000
 9C0  C12  N19  C9   116.97  3.000
 9C0  C11  N19  C9   122.57  3.000
 9C0  O21  S22  O20  116.59  3.000
 9C0  O20  S22  N18  108.35  3.000
 9C0  O21  S22  N18  110.37  3.000
 9C0  O20  S22  C13  110.05  3.000
 9C0  N18  S22  C13  102.55  3.000
 9C0  O21  S22  C13  108.02  3.000
 9C0  H8   C15  H7   107.46  3.000
 9C0  H8   C15  H6   107.87  3.000
 9C0  H7   C15  H6   107.97  3.000
 9C0  H8   C15  C17  111.97  3.000
 9C0  H7   C15  C17  110.23  3.000
 9C0  H6   C15  C17  111.18  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
 9C0  CONST_01  C1   C3   C6   C4      0.00   0.0  0
 9C0  CONST_02  C1   C5   C2   C4      0.00   0.0  0
 9C0  CONST_03  C6   C3   C1   C5      0.00   0.0  0
 9C0  CONST_04  C6   C4   C2   C5      0.00   0.0  0
 9C0  CONST_05  C3   C6   C4   C2      0.00   0.0  0
 9C0  CONST_06  C3   C1   C5   C2      0.00   0.0  0
 9C0  CONST_07  C10  C5   C2   C4    180.00   0.0  0
 9C0  CONST_08  C3   C1   C5   C10   180.00   0.0  0
 9C0  CONST_09  S22  N18  C11  C10   180.00   0.0  0
 9C0  CONST_10  C12  N19  C11  C10   180.00   0.0  0
 9C0  CONST_11  C9   N19  C11  C10     0.00   0.0  0
 9C0  CONST_12  N18  C11  N19  C9    180.00   0.0  0
 9C0  CONST_13  N18  C11  N19  C12     0.00   0.0  0
 9C0  CONST_14  S22  N18  C11  N19     0.00   0.0  0
 9C0  CONST_15  C1   C3   C6   C17   180.00   0.0  0
 9C0  CONST_16  C2   C4   C6   C17   180.00   0.0  0
 9C0  CONST_17  H11  C3   C6   C4    180.00   0.0  0
 9C0  CONST_18  H1   C4   C2   C5    180.00   0.0  0
 9C0  CONST_19  H9   C1   C3   C6    180.00   0.0  0
 9C0  CONST_20  H10  C2   C4   C6    180.00   0.0  0
 9C0  Var_01    C1   C5   C10  C8     51.15  30.0  2
 9C0  Var_02    C11  N19  C12  C13   -38.49  30.0  1
 9C0  Var_03    N18  S22  C13  C12   -49.98  30.0  1
 9C0  Var_04    S22  C13  C12  N19    60.55  30.0  1
 9C0  Var_05    O21  S22  N18  C11   -94.57  30.0  1
 9C0  Var_06    C15  C17  C6   C4   -119.41  30.0  3
 9C0  Var_07    H6   C15  C17  C6     59.43  30.0  3
 9C0  Var_08    H18  C16  C17  C6   -179.85  30.0  3
 9C0  Var_09    H15  C14  C17  C6    -60.66  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
 9C0  plan-1  C4   0.020
 9C0  plan-1  C5   0.020
 9C0  plan-1  C6   0.020
 9C0  plan-1  C10  0.020
 9C0  plan-1  C17  0.020
 9C0  plan-1  C1   0.020
 9C0  plan-1  C2   0.020
 9C0  plan-1  C3   0.020
 9C0  plan-1  H1   0.020
 9C0  plan-1  H9   0.020
 9C0  plan-1  H10  0.020
 9C0  plan-1  H11  0.020
 9C0  plan-2  C5   0.020
 9C0  plan-2  C7   0.020
 9C0  plan-2  C8   0.020
 9C0  plan-2  C10  0.020
 9C0  plan-2  C9   0.020
 9C0  plan-2  C11  0.020
 9C0  plan-2  C12  0.020
 9C0  plan-2  N18  0.020
 9C0  plan-2  N19  0.020
 9C0  plan-2  S22  0.020
 9C0  plan-2  H2   0.020
 9C0  plan-2  H3   0.020
 9C0  plan-2  H12  0.020

