# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:29:14 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13
#
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
 SFF  SFF  '(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide'  ligand  41  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SFF
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
 SFF  C15  C  CH2   0  -0.441  -3.6206  -1.0205   1.0546
 SFF  C16  C  CH2   0  -0.438  -4.9630  -0.4202   0.6488
 SFF  C17  C  CH2   0  -0.432  -5.1395  -0.4127  -0.8659
 SFF  C18  C  CH2   0  -0.440  -3.9853   0.3146  -1.5470
 SFF  C19  C  CH2   0  -0.426  -2.6418  -0.2871  -1.1493
 SFF  C14  C  CH1   0  -0.063  -2.4666  -0.2972   0.3692
 SFF  N13  N  NH1   0  -0.642  -1.2115  -0.9288   0.7463
 SFF  C8   C  C     0   0.749  -0.0364  -0.3083   0.7362
 SFF  O7   O  O2    0  -0.458   0.9749  -1.1509   0.8973
 SFF  C3   C  CH1   0   0.023   2.3313  -0.6902   1.0431
 SFF  C2   C  CH2   0  -0.470   3.2340  -1.8638   0.7109
 SFF  C1   C  CH2   0  -0.443   3.1799  -2.2418  -0.7653
 SFF  C6   C  CH2   0  -0.441   3.4845  -1.0397  -1.6516
 SFF  C5   C  CH2   0  -0.419   2.5430   0.1272  -1.3627
 SFF  C4   C  CH1   0  -0.536   2.6100   0.4890   0.1171
 SFF  S10  S  S     0   1.377   1.4415   1.7687   0.5719
 SFF  O11  O  OS    0  -0.683   1.7627   2.2179   1.9251
 SFF  O12  O  OS    0  -0.674   1.3814   2.7938  -0.4623
 SFF  N9   N  N     0  -0.670   0.0289   0.9802   0.5633
 SFF  H1   H  HCH2  0   0.245  -3.4940  -0.9756   2.1389
 SFF  H2   H  HCH2  0   0.221  -3.5981  -2.0803   0.7744
 SFF  H3   H  HCH2  0   0.235  -5.7718  -0.9782   1.1252
 SFF  H4   H  HCH2  0   0.217  -5.0316   0.6059   1.0254
 SFF  H5   H  HCH2  0   0.212  -5.1850  -1.4446  -1.2306
 SFF  H6   H  HCH2  0   0.232  -6.0911   0.0532  -1.1321
 SFF  H7   H  HCH2  0   0.234  -4.0980   0.2801  -2.6328
 SFF  H8   H  HCH2  0   0.216  -4.0068   1.3733  -1.2669
 SFF  H9   H  HCH2  0   0.217  -2.5761  -1.3174  -1.5154
 SFF  H10  H  HCH2  0   0.238  -1.8205   0.2681  -1.6094
 SFF  H11  H  HCH1  0   0.251  -2.4337   0.7337   0.7292
 SFF  H12  H  HNH1  0   0.407  -1.1954  -1.9374   0.7971
 SFF  H13  H  HCH1  0   0.296   2.4745  -0.3940   2.0860
 SFF  H14  H  HCH2  0   0.250   4.2513  -1.5674   0.9811
 SFF  H15  H  HCH2  0   0.264   2.9742  -2.7104   1.3497
 SFF  H16  H  HCH2  0   0.247   3.8970  -3.0416  -0.9572
 SFF  H17  H  HCH2  0   0.228   2.1935  -2.6429  -1.0141
 SFF  H18  H  HCH2  0   0.227   4.5176  -0.7165  -1.4885
 SFF  H19  H  HCH2  0   0.248   3.4034  -1.3139  -2.7048
 SFF  H20  H  HCH2  0   0.268   2.8249   0.9952  -1.9585
 SFF  H21  H  HCH2  0   0.240   1.5247  -0.1405  -1.6585
 SFF  H22  H  HCH1  0   0.334   3.6022   0.8791   0.3636

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
 SFF  C6   C5   single  1.527  0.020  1.527
 SFF  C6   C1   single  1.524  0.020  1.524
 SFF  C5   C4   single  1.525  0.020  1.525
 SFF  C1   C2   single  1.525  0.020  1.525
 SFF  C4   C3   single  1.525  0.020  1.525
 SFF  C4   S10  single  1.792  0.020  1.792
 SFF  O12  S10  double  1.457  0.020  1.457
 SFF  C2   C3   single  1.517  0.020  1.517
 SFF  C3   O7   single  1.440  0.020  1.440
 SFF  S10  O11  double  1.462  0.020  1.462
 SFF  S10  N9   single  1.618  0.020  1.618
 SFF  O7   C8   single  1.326  0.020  1.326
 SFF  N9   C8   double  1.302  0.020  1.302
 SFF  C8   N13  single  1.329  0.020  1.329
 SFF  C15  C16  single  1.525  0.020  1.525
 SFF  C15  C14  single  1.525  0.020  1.525
 SFF  C16  C17  single  1.525  0.020  1.525
 SFF  N13  C14  single  1.455  0.020  1.455
 SFF  C14  C19  single  1.529  0.020  1.529
 SFF  C17  C18  single  1.525  0.020  1.525
 SFF  C19  C18  single  1.525  0.020  1.525
 SFF  C15  H1   single  0.970  0.020  1.090
 SFF  C15  H2   single  0.970  0.020  1.090
 SFF  C16  H3   single  0.970  0.020  1.090
 SFF  C16  H4   single  0.970  0.020  1.090
 SFF  C17  H5   single  0.970  0.020  1.090
 SFF  C17  H6   single  0.970  0.020  1.090
 SFF  C18  H7   single  0.970  0.020  1.090
 SFF  C18  H8   single  0.970  0.020  1.090
 SFF  C19  H9   single  0.970  0.020  1.090
 SFF  C19  H10  single  0.970  0.020  1.090
 SFF  C14  H11  single  0.970  0.020  1.090
 SFF  N13  H12  single  0.860  0.020  1.020
 SFF  C3   H13  single  0.970  0.020  1.090
 SFF  C2   H14  single  0.970  0.020  1.090
 SFF  C2   H15  single  0.970  0.020  1.090
 SFF  C1   H16  single  0.970  0.020  1.090
 SFF  C1   H17  single  0.970  0.020  1.090
 SFF  C6   H18  single  0.970  0.020  1.090
 SFF  C6   H19  single  0.970  0.020  1.090
 SFF  C5   H20  single  0.970  0.020  1.090
 SFF  C5   H21  single  0.970  0.020  1.090
 SFF  C4   H22  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
 SFF  H2   C15  H1   106.92  3.000
 SFF  H2   C15  C14  109.15  3.000
 SFF  H1   C15  C14  109.81  3.000
 SFF  H2   C15  C16  109.30  3.000
 SFF  H1   C15  C16  110.48  3.000
 SFF  C14  C15  C16  111.08  3.000
 SFF  H4   C16  H3   106.40  3.000
 SFF  H4   C16  C17  109.25  3.000
 SFF  H3   C16  C17  110.49  3.000
 SFF  H4   C16  C15  109.41  3.000
 SFF  H3   C16  C15  109.55  3.000
 SFF  C17  C16  C15  111.60  3.000
 SFF  H6   C17  H5   106.53  3.000
 SFF  H6   C17  C18  110.31  3.000
 SFF  H5   C17  C18  109.40  3.000
 SFF  H6   C17  C16  110.18  3.000
 SFF  H5   C17  C16  109.32  3.000
 SFF  C18  C17  C16  111.00  3.000
 SFF  H8   C18  H7   106.42  3.000
 SFF  H8   C18  C19  109.39  3.000
 SFF  H7   C18  C19  109.74  3.000
 SFF  H8   C18  C17  109.39  3.000
 SFF  H7   C18  C17  110.54  3.000
 SFF  C19  C18  C17  111.24  3.000
 SFF  H10  C19  H9   106.98  3.000
 SFF  H10  C19  C14  109.60  3.000
 SFF  H9   C19  C14  108.59  3.000
 SFF  H10  C19  C18  110.60  3.000
 SFF  H9   C19  C18  109.69  3.000
 SFF  C14  C19  C18  111.26  3.000
 SFF  H11  C14  N13  107.35  3.000
 SFF  H11  C14  C19  108.94  3.000
 SFF  N13  C14  C19  111.06  3.000
 SFF  H11  C14  C15  108.81  3.000
 SFF  C19  C14  C15  111.28  3.000
 SFF  N13  C14  C15  109.30  3.000
 SFF  H12  N13  C8   116.91  3.000
 SFF  H12  N13  C14  117.41  3.000
 SFF  C8   N13  C14  123.93  3.000
 SFF  N9   C8   O7   127.36  3.000
 SFF  N9   C8   N13  120.50  3.000
 SFF  O7   C8   N13  112.13  3.000
 SFF  C3   O7   C8   121.83  3.000
 SFF  H13  C3   C4   110.23  3.000
 SFF  H13  C3   C2   109.90  3.000
 SFF  C4   C3   C2   110.88  3.000
 SFF  H13  C3   O7   107.85  3.000
 SFF  C2   C3   O7   106.90  3.000
 SFF  C4   C3   O7   110.98  3.000
 SFF  H15  C2   H14  106.68  3.000
 SFF  H15  C2   C1   111.45  3.000
 SFF  H14  C2   C1   109.84  3.000
 SFF  H15  C2   C3   109.28  3.000
 SFF  H14  C2   C3   106.85  3.000
 SFF  C1   C2   C3   112.49  3.000
 SFF  H17  C1   H16  106.49  3.000
 SFF  H17  C1   C6   109.71  3.000
 SFF  H16  C1   C6   110.15  3.000
 SFF  H17  C1   C2   110.07  3.000
 SFF  H16  C1   C2   109.19  3.000
 SFF  C6   C1   C2   111.12  3.000
 SFF  H19  C6   H18  106.74  3.000
 SFF  H19  C6   C5   109.19  3.000
 SFF  H18  C6   C5   109.15  3.000
 SFF  H19  C6   C1   110.38  3.000
 SFF  H18  C6   C1   109.56  3.000
 SFF  C5   C6   C1   111.68  3.000
 SFF  H21  C5   H20  106.74  3.000
 SFF  H21  C5   C4   111.19  3.000
 SFF  H20  C5   C4   109.28  3.000
 SFF  H21  C5   C6   109.63  3.000
 SFF  H20  C5   C6   110.23  3.000
 SFF  C4   C5   C6   109.74  3.000
 SFF  H22  C4   S10  106.24  3.000
 SFF  H22  C4   C5   110.06  3.000
 SFF  S10  C4   C5   112.78  3.000
 SFF  H22  C4   C3   107.73  3.000
 SFF  S10  C4   C3   106.20  3.000
 SFF  C5   C4   C3   113.44  3.000
 SFF  N9   S10  O12  107.64  3.000
 SFF  N9   S10  O11  110.28  3.000
 SFF  O12  S10  O11  116.74  3.000
 SFF  N9   S10  C4   102.71  3.000
 SFF  O11  S10  C4   108.13  3.000
 SFF  O12  S10  C4   110.44  3.000
 SFF  S10  N9   C8   121.71  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
 SFF  CONST_01  S10  N9   C8   O7     0.00   0.0  0
 SFF  CONST_02  O7   C8   N13  C14  180.00   0.0  0
 SFF  CONST_03  N9   C8   N13  C14    0.00   0.0  0
 SFF  CONST_04  S10  N9   C8   N13  180.00   0.0  0
 SFF  CONST_05  H12  N13  C8   O7     0.00   0.0  0
 SFF  Var_01    C18  C17  C16  C15  -55.52  30.0  1
 SFF  Var_02    C19  C18  C17  C16   55.51  30.0  1
 SFF  Var_03    C14  C15  C16  C17   55.32  30.0  1
 SFF  Var_04    C14  C19  C18  C17  -55.54  30.0  1
 SFF  Var_05    C4   S10  N9   C8    24.33  30.0  1
 SFF  Var_06    C6   C1   C2   C3    54.40  30.0  1
 SFF  Var_07    N9   C8   O7   C3     6.83  30.0  1
 SFF  Var_08    C5   C6   C1   C2   -56.07  30.0  1
 SFF  Var_09    C4   C5   C6   C1    55.67  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SFF  chir_01  C14  C15  N13  C19  negativ
 SFF  chir_02  C3   O7   C4   C2   positiv
 SFF  chir_03  C4   S10  C3   C5   negativ

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
 SFF  plan-1  C14  0.020
 SFF  plan-1  N13  0.020
 SFF  plan-1  C8   0.020
 SFF  plan-1  O7   0.020
 SFF  plan-1  S10  0.020
 SFF  plan-1  N9   0.020
 SFF  plan-1  H12  0.020

