# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:39:23 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc2c(N[C@@H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4)cc1Cl
#
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
 CYZ  CYZ  '(3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  40  24  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CYZ
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
 CYZ  C1    C   CH1   0  -0.226   0.5522   0.4962  -3.1032
 CYZ  C2    C   CH1   0  -0.290  -0.3207   0.8192  -4.3510
 CYZ  C3    C   C1    0  -0.222  -0.2128  -0.3678  -5.2833
 CYZ  C4    C   C1    0  -0.208   1.0267  -0.3747  -5.7766
 CYZ  C5    C   CH1   0  -0.306   1.7594   0.8087  -5.1858
 CYZ  C6    C   CH2   0  -0.430   1.9896   0.4638  -3.6895
 CYZ  C7    C   CH2   0  -0.412   0.6056   1.8125  -5.0656
 CYZ  C8    C   CH1   0   0.017   0.1877  -0.8107  -2.4069
 CYZ  N1    N   NC1   0  -0.716  -1.2284  -0.9370  -2.1011
 CYZ  S1    S   S     0   1.386  -1.8346   0.0194  -0.8979
 CYZ  C9    C   CR6   0  -0.275  -0.6259  -0.1798   0.3605
 CYZ  C10   C   CR6   0   0.506   0.6470  -0.6872   0.0291
 CYZ  N2    N   NH1   0  -0.699   0.9983  -1.0315  -1.2187
 CYZ  C11   C   CR16  0  -0.261  -0.9635   0.1266   1.6665
 CYZ  C12   C   CR6   0  -0.187  -0.0519  -0.0374   2.6916
 CYZ  C13   C   CR6   0   0.003   1.2230  -0.5363   2.3760
 CYZ  C14   C   CR16  0  -0.294   1.5626  -0.8584   1.0878
 CYZ  CL    CL  CL    0  -0.078   2.4111  -0.7747   3.5958
 CYZ  S2    S   S     0   1.377  -0.5321   0.4124   4.3300
 CYZ  O1    O   OS    0  -0.646  -3.0919  -0.5651  -0.4670
 CYZ  O2    O   OS    0  -0.637  -1.8351   1.3997  -1.3467
 CYZ  O3    O   OS    0  -0.647  -1.8977   0.9098   4.2398
 CYZ  O4    O   OS    0  -0.658   0.4777   1.2724   4.9231
 CYZ  N3    N   NC2   0  -0.881  -0.4490  -1.0276   5.1189
 CYZ  H11A  H   HCH1  0   0.262   0.4714   1.3196  -2.3920
 CYZ  H21   H   HCH1  0   0.237  -1.3256   1.1553  -4.1080
 CYZ  H31A  H   H     0   0.247  -0.9766  -1.1213  -5.4238
 CYZ  H41   H   H     0   0.244   1.4804  -1.1359  -6.3977
 CYZ  H51   H   HCH1  0   0.235   2.6557   1.1335  -5.7116
 CYZ  H61   H   HCH2  0   0.251   2.6247   1.2083  -3.2078
 CYZ  H62   H   HCH2  0   0.235   2.4831  -0.5040  -3.5726
 CYZ  H71   H   HCH2  0   0.232   0.8544   2.6924  -4.4666
 CYZ  H72   H   HCH2  0   0.241   0.2141   2.1343  -6.0318
 CYZ  H81   H   HCH1  0   0.304   0.4040  -1.6338  -3.0890
 CYZ  HN1   H   HNC1  0   0.427  -1.5160  -1.9028  -1.9701
 CYZ  HN2   H   HNH1  0   0.418   1.9156  -1.4250  -1.3568
 CYZ  H11   H   HCR6  0   0.307  -1.9571   0.4925   1.8906
 CYZ  H14   H   HCR6  0   0.308   2.5493  -1.2465   0.8715
 CYZ  H31   H   HNC2  0   0.419  -1.2771  -1.6000   4.9973
 CYZ  H32   H   HNC2  0   0.421  -0.2172  -0.9175   6.1002

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
 CYZ  C1   C2    single    1.557  0.020  1.557
 CYZ  C1   C6    single    1.553  0.020  1.553
 CYZ  C1   C8    single    1.525  0.020  1.525
 CYZ  C1   H11A  single    0.970  0.020  1.090
 CYZ  C2   C3    single    1.513  0.020  1.513
 CYZ  C2   C7    single    1.535  0.020  1.535
 CYZ  C2   H21   single    0.970  0.020  1.090
 CYZ  C3   C4    double    1.334  0.020  1.334
 CYZ  C3   H31A  single    0.930  0.020  1.080
 CYZ  C4   C5    single    1.512  0.020  1.512
 CYZ  C4   H41   single    0.930  0.020  1.080
 CYZ  C5   C6    single    1.553  0.020  1.553
 CYZ  C5   C7    single    1.534  0.020  1.534
 CYZ  C5   H51   single    0.970  0.020  1.090
 CYZ  C6   H61   single    0.970  0.020  1.090
 CYZ  C6   H62   single    0.970  0.020  1.090
 CYZ  C7   H71   single    0.970  0.020  1.090
 CYZ  C7   H72   single    0.970  0.020  1.090
 CYZ  C8   N1    single    1.454  0.020  1.454
 CYZ  C8   N2    single    1.455  0.020  1.455
 CYZ  C8   H81   single    0.970  0.020  1.090
 CYZ  N1   S1    single    1.652  0.020  1.652
 CYZ  N1   HN1   single    0.890  0.020  1.040
 CYZ  S1   C9    single    1.756  0.020  1.756
 CYZ  S1   O1    double    1.452  0.020  1.452
 CYZ  S1   O2    double    1.451  0.020  1.451
 CYZ  C9   C10   aromatic  1.410  0.020  1.410
 CYZ  C9   C11   aromatic  1.383  0.020  1.383
 CYZ  C10  N2    single    1.341  0.020  1.341
 CYZ  C10  C14   aromatic  1.410  0.020  1.410
 CYZ  N2   HN2   single    0.860  0.020  1.020
 CYZ  C11  C12   aromatic  1.382  0.020  1.382
 CYZ  C11  H11   single    0.930  0.020  1.080
 CYZ  C12  C13   aromatic  1.405  0.020  1.405
 CYZ  C12  S2    single    1.766  0.020  1.766
 CYZ  C13  C14   aromatic  1.371  0.020  1.371
 CYZ  C13  CL    single    1.719  0.020  1.719
 CYZ  C14  H14   single    0.930  0.020  1.080
 CYZ  S2   O3    double    1.456  0.020  1.456
 CYZ  S2   O4    double    1.453  0.020  1.453
 CYZ  S2   N3    single    1.644  0.020  1.644
 CYZ  N3   H31   single    0.890  0.020  1.040
 CYZ  N3   H32   single    0.890  0.020  1.040

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
 CYZ  H11A  C1   C8   109.36  3.000
 CYZ  H11A  C1   C6   109.29  3.000
 CYZ  C8    C1   C6   112.07  3.000
 CYZ  H11A  C1   C2   108.93  3.000
 CYZ  C8    C1   C2   114.19  3.000
 CYZ  C6    C1   C2   102.76  3.000
 CYZ  H21   C2   C7   117.51  3.000
 CYZ  H21   C2   C3   116.50  3.000
 CYZ  C7    C2   C3   100.24  3.000
 CYZ  H21   C2   C1   113.79  3.000
 CYZ  C7    C2   C1    99.74  3.000
 CYZ  C3    C2   C1   106.92  3.000
 CYZ  H31A  C3   C4   127.18  3.000
 CYZ  H31A  C3   C2   125.16  3.000
 CYZ  C4    C3   C2   107.34  3.000
 CYZ  H41   C4   C5   124.86  3.000
 CYZ  H41   C4   C3   127.25  3.000
 CYZ  C5    C4   C3   107.56  3.000
 CYZ  H51   C5   C7   117.51  3.000
 CYZ  H51   C5   C6   114.18  3.000
 CYZ  C7    C5   C6   100.45  3.000
 CYZ  H51   C5   C4   116.34  3.000
 CYZ  C7    C5   C4   100.27  3.000
 CYZ  C6    C5   C4   105.93  3.000
 CYZ  H62   C6   H61  107.11  3.000
 CYZ  H62   C6   C5   111.52  3.000
 CYZ  H61   C6   C5   111.12  3.000
 CYZ  H62   C6   C1   113.34  3.000
 CYZ  H61   C6   C1   110.99  3.000
 CYZ  C5    C6   C1   102.82  3.000
 CYZ  H72   C7   H71  109.24  3.000
 CYZ  H72   C7   C5   113.17  3.000
 CYZ  H71   C7   C5   113.48  3.000
 CYZ  H72   C7   C2   112.75  3.000
 CYZ  H71   C7   C2   113.78  3.000
 CYZ  C5    C7   C2    93.84  3.000
 CYZ  H81   C8   N2   106.60  3.000
 CYZ  H81   C8   N1   105.02  3.000
 CYZ  N2    C8   N1   110.95  3.000
 CYZ  H81   C8   C1   108.29  3.000
 CYZ  N2    C8   C1   111.70  3.000
 CYZ  N1    C8   C1   113.78  3.000
 CYZ  HN1   N1   S1   110.64  3.000
 CYZ  HN1   N1   C8   112.66  3.000
 CYZ  S1    N1   C8   117.40  3.000
 CYZ  O2    S1   O1   118.31  3.000
 CYZ  O2    S1   C9   109.25  3.000
 CYZ  O1    S1   C9   109.74  3.000
 CYZ  O2    S1   N1   108.99  3.000
 CYZ  O1    S1   N1   107.51  3.000
 CYZ  C9    S1   N1   101.75  3.000
 CYZ  C11   C9   C10  121.46  3.000
 CYZ  C11   C9   S1   118.91  3.000
 CYZ  C10   C9   S1   119.59  3.000
 CYZ  C14   C10  N2   119.82  3.000
 CYZ  C14   C10  C9   116.97  3.000
 CYZ  N2    C10  C9   123.20  3.000
 CYZ  HN2   N2   C10  117.78  3.000
 CYZ  HN2   N2   C8   117.03  3.000
 CYZ  C10   N2   C8   125.08  3.000
 CYZ  H11   C11  C12  119.49  3.000
 CYZ  H11   C11  C9   119.63  3.000
 CYZ  C12   C11  C9   120.88  3.000
 CYZ  S2    C12  C13  123.07  3.000
 CYZ  S2    C12  C11  118.61  3.000
 CYZ  C13   C12  C11  118.31  3.000
 CYZ  CL    C13  C14  117.58  3.000
 CYZ  CL    C13  C12  121.13  3.000
 CYZ  C14   C13  C12  121.29  3.000
 CYZ  H14   C14  C13  119.87  3.000
 CYZ  H14   C14  C10  119.05  3.000
 CYZ  C13   C14  C10  121.08  3.000
 CYZ  N3    S2   O4   106.71  3.000
 CYZ  N3    S2   O3   112.10  3.000
 CYZ  O4    S2   O3   118.35  3.000
 CYZ  N3    S2   C12  102.03  3.000
 CYZ  O4    S2   C12  109.91  3.000
 CYZ  O3    S2   C12  106.53  3.000
 CYZ  H32   N3   H31  111.35  3.000
 CYZ  H32   N3   S2   112.38  3.000
 CYZ  H31   N3   S2   113.31  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
 CYZ  CONST_01  C13  C14  C10  C9     0.00   0.0  0
 CYZ  CONST_02  C13  C12  C11  C9     0.00   0.0  0
 CYZ  CONST_03  C12  C11  C9   C10    0.00   0.0  0
 CYZ  CONST_04  C12  C13  C14  C10    0.00   0.0  0
 CYZ  CONST_05  C14  C10  C9   C11    0.00   0.0  0
 CYZ  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 CYZ  CONST_07  S2   C12  C11  C9   180.00   0.0  0
 CYZ  CONST_08  CL   C13  C14  C10  180.00   0.0  0
 CYZ  CONST_09  CL   C13  C12  C11  180.00   0.0  0
 CYZ  CONST_10  S2   C12  C13  C14  180.00   0.0  0
 CYZ  CONST_11  H11  C11  C9   S1     0.00   0.0  0
 CYZ  CONST_12  H14  C14  C10  C9   180.00   0.0  0
 CYZ  Var_01    C5   C4   C3   C2    -0.24  30.0  1
 CYZ  Var_02    C9   S1   N1   C8   -46.04  30.0  1
 CYZ  Var_03    C9   C10  N2   C8     6.50  30.0  1
 CYZ  Var_04    C10  C9   S1   N1    17.63  30.0  1
 CYZ  Var_05    O3   S2   C12  C11   -0.40  30.0  2
 CYZ  Var_06    H31  N3   S2   C12  -82.61  30.0  3

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
 CYZ  chir_01  C1  C2  C6  C8  positiv
 CYZ  chir_02  C2  C1  C3  C7  positiv
 CYZ  chir_03  C5  C7  C6  C4  negativ
 CYZ  chir_04  C8  N1  N2  C1  positiv

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
 CYZ  plan-1  C8   0.020
 CYZ  plan-1  N1   0.020
 CYZ  plan-1  S1   0.020
 CYZ  plan-1  HN1  0.020
 CYZ  plan-2  S1   0.020
 CYZ  plan-2  C9   0.020
 CYZ  plan-2  C10  0.020
 CYZ  plan-2  N2   0.020
 CYZ  plan-2  C11  0.020
 CYZ  plan-2  C12  0.020
 CYZ  plan-2  C13  0.020
 CYZ  plan-2  C14  0.020
 CYZ  plan-2  CL   0.020
 CYZ  plan-2  S2   0.020
 CYZ  plan-2  H11  0.020
 CYZ  plan-2  H14  0.020

