# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:36:28 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O
#
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
 JN1  JN1  (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione  ligand  26  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JN1
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
 JN1  C10   C  CR16   0  -0.223   3.0621   1.7831  -0.3140
 JN1  C13   C  CR6    0  -0.242   1.2164  -0.2461  -0.0733
 JN1  O01   O  O      0  -0.485  -2.8973   1.5123  -1.4983
 JN1  C02   C  C      0   0.519  -2.1871   1.0575  -0.6165
 JN1  C03   C  CH2    0  -0.442  -2.2763  -0.4168  -0.2637
 JN1  N04   N  N     -1  -0.551  -1.2926  -0.9049   0.6939
 JN1  C05   C  CH2    0  -0.386  -1.0286   0.0657   1.7565
 JN1  C06   C  CH1    0  -0.217  -0.4246   1.2997   1.1172
 JN1  N07   N  NH1    0  -0.601  -1.3518   1.8099   0.1185
 JN1  C08   C  CR6    0   0.244   0.9134   1.0029   0.4673
 JN1  C09   C  CR16   0  -0.303   1.8594   2.0129   0.3364
 JN1  C11   C  CR16   0  -0.256   3.3422   0.5323  -0.8494
 JN1  C12   C  CR16   0  -0.237   2.4190  -0.4921  -0.7240
 JN1  S14   S  S      0   1.376   0.0989  -1.6071   0.1291
 JN1  O15   O  OS     0  -0.645   0.6215  -2.4445   1.1933
 JN1  O16   O  OS     0  -0.640  -0.1779  -2.2120  -1.1617
 JN1  H101  H  HCR6   0   0.276   3.7840   2.5835  -0.4034
 JN1  H031  H  HCH2   0   0.316  -3.2677  -0.5842   0.1660
 JN1  H032  H  HCH2   0   0.313  -2.2421  -1.0003  -1.1811
 JN1  H051  H  HCH2   0   0.313  -1.9723   0.3008   2.2499
 JN1  H052  H  HCH2   0   0.312  -0.3652  -0.3572   2.5094
 JN1  H061  H  HCH1   0   0.315  -0.2893   2.0748   1.8721
 JN1  H071  H  HNH1   0   0.409  -1.2667   2.7831  -0.1400
 JN1  H091  H  HCR6   0   0.274   1.6499   2.9917   0.7504
 JN1  H111  H  HCR6   0   0.277   4.2779   0.3526  -1.3607
 JN1  H121  H  HCR6   0   0.286   2.6382  -1.4693  -1.1353

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
 JN1  C05  C06   single    1.515  0.020  1.515
 JN1  C05  N04   single    1.463  0.020  1.463
 JN1  O15  S14   double    1.452  0.020  1.452
 JN1  C06  C08   single    1.517  0.020  1.517
 JN1  C06  N07   single    1.455  0.020  1.455
 JN1  N04  S14   single    1.658  0.020  1.658
 JN1  N04  C03   single    1.457  0.020  1.457
 JN1  S14  C13   single    1.773  0.020  1.773
 JN1  S14  O16   double    1.452  0.020  1.452
 JN1  C08  C13   aromatic  1.394  0.020  1.394
 JN1  C08  C09   aromatic  1.390  0.020  1.390
 JN1  N07  C02   single    1.343  0.020  1.343
 JN1  C03  C02   single    1.519  0.020  1.519
 JN1  C13  C12   aromatic  1.389  0.020  1.389
 JN1  C09  C10   aromatic  1.386  0.020  1.386
 JN1  C02  O01   double    1.220  0.020  1.220
 JN1  C12  C11   aromatic  1.385  0.020  1.385
 JN1  C10  C11   aromatic  1.389  0.020  1.389
 JN1  C10  H101  single    0.930  0.020  1.080
 JN1  C03  H031  single    0.970  0.020  1.090
 JN1  C03  H032  single    0.970  0.020  1.090
 JN1  C05  H051  single    0.970  0.020  1.090
 JN1  C05  H052  single    0.970  0.020  1.090
 JN1  C06  H061  single    0.970  0.020  1.090
 JN1  N07  H071  single    0.860  0.020  1.020
 JN1  C09  H091  single    0.930  0.020  1.080
 JN1  C11  H111  single    0.930  0.020  1.080
 JN1  C12  H121  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
 JN1  H101  C10  C11   119.99  3.000
 JN1  H101  C10  C09   119.68  3.000
 JN1  C11   C10  C09   120.33  3.000
 JN1  S14   C13  C12   117.60  3.000
 JN1  C12   C13  C08   121.89  3.000
 JN1  S14   C13  C08   120.43  3.000
 JN1  N07   C02  C03   116.95  3.000
 JN1  C03   C02  O01   119.71  3.000
 JN1  N07   C02  O01   123.27  3.000
 JN1  H032  C03  H031  106.13  3.000
 JN1  H032  C03  N04   110.69  3.000
 JN1  H031  C03  N04   107.61  3.000
 JN1  H032  C03  C02   108.85  3.000
 JN1  H031  C03  C02   107.05  3.000
 JN1  N04   C03  C02   115.99  3.000
 JN1  S14   N04  C05   112.15  3.000
 JN1  S14   N04  C03   118.99  3.000
 JN1  C05   N04  C03   112.14  3.000
 JN1  H052  C05  H051  107.35  3.000
 JN1  H052  C05  C06   111.41  3.000
 JN1  H051  C05  C06   111.11  3.000
 JN1  H052  C05  N04   110.76  3.000
 JN1  H051  C05  N04   108.39  3.000
 JN1  C06   C05  N04   107.80  3.000
 JN1  H061  C06  C08   109.04  3.000
 JN1  H061  C06  N07   107.76  3.000
 JN1  C08   C06  N07   109.67  3.000
 JN1  H061  C06  C05   109.65  3.000
 JN1  N07   C06  C05   108.73  3.000
 JN1  C08   C06  C05   111.90  3.000
 JN1  H071  N07  C06   117.36  3.000
 JN1  H071  N07  C02   116.86  3.000
 JN1  C06   N07  C02   125.13  3.000
 JN1  C09   C08  C06   119.90  3.000
 JN1  C09   C08  C13   117.81  3.000
 JN1  C06   C08  C13   122.21  3.000
 JN1  H091  C09  C08   119.27  3.000
 JN1  H091  C09  C10   119.79  3.000
 JN1  C08   C09  C10   120.94  3.000
 JN1  H111  C11  C12   119.78  3.000
 JN1  H111  C11  C10   120.43  3.000
 JN1  C12   C11  C10   119.79  3.000
 JN1  H121  C12  C11   119.90  3.000
 JN1  H121  C12  C13   120.86  3.000
 JN1  C11   C12  C13   119.24  3.000
 JN1  O16   S14  O15   118.68  3.000
 JN1  O16   S14  N04   108.62  3.000
 JN1  O15   S14  N04   107.27  3.000
 JN1  O16   S14  C13   109.78  3.000
 JN1  N04   S14  C13   104.06  3.000
 JN1  O15   S14  C13   107.44  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
 JN1  CONST_01  C13   C08  C09  C10    0.00   0.0  0
 JN1  CONST_02  C13   C12  C11  C10    0.00   0.0  0
 JN1  CONST_03  C11   C12  C13  C08    0.00   0.0  0
 JN1  CONST_04  C11   C10  C09  C08    0.00   0.0  0
 JN1  CONST_05  C12   C13  C08  C09    0.00   0.0  0
 JN1  CONST_06  C12   C11  C10  C09    0.00   0.0  0
 JN1  CONST_07  H121  C12  C11  C10  180.00   0.0  0
 JN1  CONST_08  H091  C09  C08  C13  180.00   0.0  0
 JN1  CONST_09  H111  C11  C12  C13  180.00   0.0  0
 JN1  CONST_10  H101  C10  C09  C08  180.00   0.0  0
 JN1  Var_01    C06   N07  C02  C03    7.21  30.0  2
 JN1  Var_02    C08   C13  S14  N04   12.40  30.0  1
 JN1  Var_03    N07   C02  C03  N04   -9.37  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
 JN1  chir_01  N04  C03  S14  C05  negativ
 JN1  chir_02  C06  N07  C08  C05  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
 JN1  plan-1  O01   0.020
 JN1  plan-1  C02   0.020
 JN1  plan-1  C03   0.020
 JN1  plan-1  N07   0.020
 JN1  plan-2  C10   0.020
 JN1  plan-2  C13   0.020
 JN1  plan-2  C06   0.020
 JN1  plan-2  C08   0.020
 JN1  plan-2  C09   0.020
 JN1  plan-2  C11   0.020
 JN1  plan-2  C12   0.020
 JN1  plan-2  S14   0.020
 JN1  plan-2  H101  0.020
 JN1  plan-2  H091  0.020
 JN1  plan-2  H111  0.020
 JN1  plan-2  H121  0.020

