# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:34:09 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (3R)-6-chloro-3-(dichloromethyl)-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(Cl)Cl)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
 TRU  TRU  '(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide'  ligand  28  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRU
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
 TRU  S1    S   S     0   1.384  -1.3931   1.7281  -0.0126
 TRU  O17   O   OS    0  -0.633  -1.9714   1.5888   1.3107
 TRU  O16   O   OS    0  -0.629  -1.0236   3.0412  -0.4972
 TRU  N10   N   NC1   0  -0.716  -2.4647   1.0656  -1.0866
 TRU  C9    C   CH1   0   0.050  -2.7567  -0.3388  -0.9490
 TRU  C18   C   CH1   0  -0.293  -3.7223  -0.6204   0.2162
 TRU  CL20  CL  CL    0  -0.058  -5.1852   0.3558   0.0363
 TRU  CL19  CL  CL    0  -0.066  -4.1467  -2.3470   0.1824
 TRU  N8    N   NH1   0  -0.714  -1.5646  -1.1526  -0.8205
 TRU  C3    C   CR6   0   0.514  -0.3212  -0.7026  -0.5452
 TRU  C4    C   CR16  0  -0.285   0.7719  -1.5803  -0.6509
 TRU  C5    C   CR6   0  -0.009   2.0478  -1.1419  -0.3988
 TRU  CL11  CL  CL    0  -0.078   3.3261  -2.2881  -0.5324
 TRU  C6    C   CR6   0  -0.171   2.3111   0.1858  -0.0345
 TRU  S12   S   S     0   1.371   3.9505   0.8121   0.2354
 TRU  N15   N   NC2   0  -0.875   4.5907   0.0436   1.5295
 TRU  O14   O   OS    0  -0.647   3.7944   2.2051   0.6145
 TRU  O13   O   OS    0  -0.648   4.7673   0.4635  -0.9110
 TRU  C7    C   CR16  0  -0.261   1.2456   1.0594   0.0698
 TRU  C2    C   CR6   0  -0.265  -0.0449   0.6223  -0.1667
 TRU  H10   H   HNC1  0   0.442  -2.2733   1.3436  -2.0442
 TRU  H9    H   HCH1  0   0.342  -3.2700  -0.6270  -1.8673
 TRU  H18   H   HCH1  0   0.357  -3.2885  -0.4144   1.1897
 TRU  HN8   H   HNH1  0   0.424  -1.6354  -2.0948  -1.1713
 TRU  H4    H   HCR6  0   0.315   0.6013  -2.6097  -0.9381
 TRU  H151  H   HNC2  0   0.423   4.0750   0.1744   2.3923
 TRU  H152  H   HNC2  0   0.414   4.8395  -0.9261   1.3750
 TRU  H7    H   HCR6  0   0.312   1.4192   2.0933   0.3372

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
 TRU  S1   O17   double    1.451  0.020  1.451
 TRU  S1   O16   double    1.448  0.020  1.448
 TRU  S1   N10   single    1.655  0.020  1.655
 TRU  S1   C2    single    1.750  0.020  1.750
 TRU  N10  C9    single    1.441  0.020  1.441
 TRU  N10  H10   single    0.890  0.020  1.040
 TRU  C9   C18   single    1.539  0.020  1.539
 TRU  C9   N8    single    1.449  0.020  1.449
 TRU  C9   H9    single    0.970  0.020  1.090
 TRU  C18  CL20  single    1.768  0.020  1.768
 TRU  C18  CL19  single    1.778  0.020  1.778
 TRU  C18  H18   single    0.970  0.020  1.090
 TRU  N8   C3    single    1.351  0.020  1.351
 TRU  N8   HN8   single    0.860  0.020  1.020
 TRU  C3   C4    aromatic  1.406  0.020  1.406
 TRU  C3   C2    aromatic  1.405  0.020  1.405
 TRU  C4   C5    aromatic  1.373  0.020  1.373
 TRU  C4   H4    single    0.930  0.020  1.080
 TRU  C5   CL11  single    1.722  0.020  1.722
 TRU  C5   C6    aromatic  1.402  0.020  1.402
 TRU  C6   S12   single    1.776  0.020  1.776
 TRU  C6   C7    aromatic  1.382  0.020  1.382
 TRU  S12  N15   single    1.636  0.020  1.636
 TRU  S12  O14   double    1.452  0.020  1.452
 TRU  S12  O13   double    1.450  0.020  1.450
 TRU  N15  H151  single    0.890  0.020  1.040
 TRU  N15  H152  single    0.890  0.020  1.040
 TRU  C7   C2    aromatic  1.383  0.020  1.383
 TRU  C7   H7    single    0.930  0.020  1.080

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
 TRU  C2    S1   N10   100.87  3.000
 TRU  C2    S1   O16   110.30  3.000
 TRU  N10   S1   O16   108.12  3.000
 TRU  C2    S1   O17   109.07  3.000
 TRU  N10   S1   O17   107.17  3.000
 TRU  O16   S1   O17   119.61  3.000
 TRU  H10   N10  C9    113.27  3.000
 TRU  H10   N10  S1    112.35  3.000
 TRU  C9    N10  S1    117.34  3.000
 TRU  H9    C9   N8    108.26  3.000
 TRU  H9    C9   C18   107.09  3.000
 TRU  N8    C9   C18   110.26  3.000
 TRU  H9    C9   N10   105.81  3.000
 TRU  N8    C9   N10   112.89  3.000
 TRU  C18   C9   N10   112.19  3.000
 TRU  H18   C18  CL19  107.26  3.000
 TRU  H18   C18  CL20  108.49  3.000
 TRU  CL19  C18  CL20  109.67  3.000
 TRU  H18   C18  C9    113.17  3.000
 TRU  CL19  C18  C9    108.24  3.000
 TRU  CL20  C18  C9    109.94  3.000
 TRU  HN8   N8   C3    116.56  3.000
 TRU  HN8   N8   C9    115.87  3.000
 TRU  C3    N8   C9    126.04  3.000
 TRU  C2    C3   C4    117.13  3.000
 TRU  C2    C3   N8    123.37  3.000
 TRU  C4    C3   N8    119.50  3.000
 TRU  H4    C4   C5    119.94  3.000
 TRU  H4    C4   C3    119.42  3.000
 TRU  C5    C4   C3    120.63  3.000
 TRU  C6    C5   CL11  120.74  3.000
 TRU  C6    C5   C4    121.66  3.000
 TRU  CL11  C5   C4    117.59  3.000
 TRU  C7    C6   S12   118.52  3.000
 TRU  C7    C6   C5    118.27  3.000
 TRU  S12   C6   C5    123.16  3.000
 TRU  O13   S12  O14   119.84  3.000
 TRU  O13   S12  N15   106.98  3.000
 TRU  O14   S12  N15   106.64  3.000
 TRU  O13   S12  C6    108.37  3.000
 TRU  O14   S12  C6    106.19  3.000
 TRU  N15   S12  C6    108.42  3.000
 TRU  H152  N15  H151  112.23  3.000
 TRU  H152  N15  S12   115.17  3.000
 TRU  H151  N15  S12   114.44  3.000
 TRU  H7    C7   C2    119.61  3.000
 TRU  H7    C7   C6    119.93  3.000
 TRU  C2    C7   C6    120.45  3.000
 TRU  C7    C2   C3    121.84  3.000
 TRU  C7    C2   S1    120.27  3.000
 TRU  C3    C2   S1    117.89  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
 TRU  CONST_01  C6    C5   C4   C3       0.00   0.0  0
 TRU  CONST_02  C6    C7   C2   C3       0.00   0.0  0
 TRU  CONST_03  C7    C2   C3   C4       0.00   0.0  0
 TRU  CONST_04  C7    C6   C5   C4       0.00   0.0  0
 TRU  CONST_05  C2    C3   C4   C5       0.00   0.0  0
 TRU  CONST_06  C2    C7   C6   C5       0.00   0.0  0
 TRU  CONST_07  CL11  C5   C4   C3     180.00   0.0  0
 TRU  CONST_08  S12   C6   C5   C4     180.00   0.0  0
 TRU  CONST_09  C7    C6   C5   CL11   180.00   0.0  0
 TRU  CONST_10  C2    C7   C6   S12    180.00   0.0  0
 TRU  CONST_11  H7    C7   C2   S1       0.00   0.0  0
 TRU  CONST_12  H4    C4   C3   N8       0.00   0.0  0
 TRU  Var_01    C3    C2   S1   N10    -27.84  30.0  1
 TRU  Var_02    C2    S1   N10  C9      51.94  30.0  1
 TRU  Var_03    C4    C3   N8   C9    -170.37  30.0  1
 TRU  Var_04    N15   S12  C6   C5     -64.75  30.0  2
 TRU  Var_05    H151  N15  S12  C6     -60.49  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
 TRU  chir_01  C9  N10  C18  N8  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
 TRU  plan-1  S1    0.020
 TRU  plan-1  N10   0.020
 TRU  plan-1  C9    0.020
 TRU  plan-1  H10   0.020
 TRU  plan-2  S1    0.020
 TRU  plan-2  N8    0.020
 TRU  plan-2  C3    0.020
 TRU  plan-2  C4    0.020
 TRU  plan-2  C5    0.020
 TRU  plan-2  CL11  0.020
 TRU  plan-2  C6    0.020
 TRU  plan-2  S12   0.020
 TRU  plan-2  C7    0.020
 TRU  plan-2  C2    0.020
 TRU  plan-2  H4    0.020
 TRU  plan-2  H7    0.020

