# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:06:08 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc2OC(\Nc2c1)=N/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
 N7J  N7J  (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide  ligand  22  15  .  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_N7J
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
 N7J  CAA  C  CR16  0  -0.280  -3.8979   3.1310  15.7016
 N7J  CAB  C  CR56  0   0.363  -3.5296   4.2525  14.9964
 N7J  NAK  N  NR15  0  -0.748  -2.3230   4.7297  14.5519
 N7J  CAL  C  CR5   0   0.654  -2.5257   5.9192  13.9032
 N7J  NAN  N  N     0  -0.273  -1.6271   6.6371  13.3752
 N7J  OAO  O  OH1   0  -0.574  -2.1583   7.7769  12.7939
 N7J  OAM  O  O     0  -0.459  -3.8577   6.1959  13.9219
 N7J  CAC  C  CR56  0   0.337  -4.4808   5.1873  14.5889
 N7J  CAD  C  CR16  0  -0.335  -5.8177   5.0611  14.8546
 N7J  CAE  C  CR16  0  -0.251  -6.2091   3.9283  15.5722
 N7J  CAF  C  CR6   0  -0.222  -5.2633   2.9991  15.9745
 N7J  SAG  S  S     0   1.361  -5.7907   1.5728  16.8782
 N7J  OAH  O  OS    0  -0.649  -7.1407   1.8247  17.3634
 N7J  OAI  O  OS    0  -0.666  -4.7679   1.2025  17.8458
 N7J  NAJ  N  NC2   0  -0.887  -5.7355   0.4141  15.7019
 N7J  H1   H  HCR6  0   0.301  -3.1707   2.4000  16.0266
 N7J  H3   H  HOH1  0   0.474  -1.3793   8.2416  12.4743
 N7J  H4   H  HCR6  0   0.294  -6.5399   5.7989  14.5347
 N7J  H5   H  HCR6  0   0.290  -7.2543   3.7907  15.8085
 N7J  H6   H  HNC2  0   0.420  -5.7206  -0.5193  16.1032
 N7J  H7   H  HNC2  0   0.416  -6.4979   0.4970  15.0371
 N7J  H8   H  HNR5  0   0.434  -1.4177   4.3121  14.6936

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
 N7J  NAN  OAO  single    1.385  0.020  1.385
 N7J  NAN  CAL  double    1.266  0.020  1.266
 N7J  CAL  OAM  single    1.361  0.020  1.361
 N7J  CAL  NAK  single    1.370  0.020  1.370
 N7J  OAM  CAC  single    1.360  0.020  1.360
 N7J  NAK  CAB  single    1.372  0.020  1.372
 N7J  CAC  CAB  aromatic  1.395  0.020  1.395
 N7J  CAC  CAD  aromatic  1.369  0.020  1.369
 N7J  CAB  CAA  aromatic  1.375  0.020  1.375
 N7J  CAD  CAE  aromatic  1.397  0.020  1.397
 N7J  CAA  CAF  aromatic  1.399  0.020  1.399
 N7J  CAE  CAF  aromatic  1.386  0.020  1.386
 N7J  CAF  SAG  single    1.769  0.020  1.769
 N7J  NAJ  SAG  single    1.652  0.020  1.652
 N7J  OAH  SAG  double    1.457  0.020  1.457
 N7J  SAG  OAI  double    1.456  0.020  1.456
 N7J  CAA  H1   single    0.930  0.020  1.080
 N7J  OAO  H3   single    0.850  0.020  0.980
 N7J  CAD  H4   single    0.930  0.020  1.080
 N7J  CAE  H5   single    0.930  0.020  1.080
 N7J  NAJ  H6   single    0.890  0.020  1.040
 N7J  NAJ  H7   single    0.890  0.020  1.040
 N7J  NAK  H8   single    0.860  0.020  1.020

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
 N7J  H1   CAA  CAF  122.29  3.000
 N7J  H1   CAA  CAB  121.70  3.000
 N7J  CAF  CAA  CAB  116.00  3.000
 N7J  CAC  CAB  NAK  105.79  3.000
 N7J  CAC  CAB  CAA  120.93  3.000
 N7J  NAK  CAB  CAA  133.28  3.000
 N7J  H8   NAK  CAL  124.03  3.000
 N7J  H8   NAK  CAB  126.95  3.000
 N7J  CAL  NAK  CAB  108.99  3.000
 N7J  OAM  CAL  NAN  125.84  3.000
 N7J  OAM  CAL  NAK  108.35  3.000
 N7J  NAN  CAL  NAK  125.81  3.000
 N7J  OAO  NAN  CAL  111.69  3.000
 N7J  H3   OAO  NAN  103.09  3.000
 N7J  CAC  OAM  CAL  107.73  3.000
 N7J  CAD  CAC  OAM  127.66  3.000
 N7J  CAD  CAC  CAB  123.21  3.000
 N7J  OAM  CAC  CAB  109.14  3.000
 N7J  H4   CAD  CAE  121.22  3.000
 N7J  H4   CAD  CAC  122.16  3.000
 N7J  CAE  CAD  CAC  116.62  3.000
 N7J  H5   CAE  CAF  120.76  3.000
 N7J  H5   CAE  CAD  119.13  3.000
 N7J  CAF  CAE  CAD  120.11  3.000
 N7J  SAG  CAF  CAE  119.05  3.000
 N7J  SAG  CAF  CAA  117.82  3.000
 N7J  CAE  CAF  CAA  123.13  3.000
 N7J  NAJ  SAG  OAI  105.75  3.000
 N7J  OAI  SAG  OAH  118.28  3.000
 N7J  NAJ  SAG  OAH  112.92  3.000
 N7J  OAI  SAG  CAF  109.58  3.000
 N7J  OAH  SAG  CAF  107.88  3.000
 N7J  NAJ  SAG  CAF  101.06  3.000
 N7J  H7   NAJ  H6   110.17  3.000
 N7J  H7   NAJ  SAG  112.58  3.000
 N7J  H6   NAJ  SAG  111.32  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
 N7J  CONST_01  CAD  CAC  CAB  CAA    0.00   0.0  0
 N7J  CONST_02  CAD  CAE  CAF  CAA    0.00   0.0  0
 N7J  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 N7J  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 N7J  CONST_05  CAF  CAA  CAB  CAC    0.00   0.0  0
 N7J  CONST_06  CAF  CAE  CAD  CAC    0.00   0.0  0
 N7J  CONST_07  OAM  CAL  NAK  CAB    0.00   0.0  0
 N7J  CONST_08  SAG  CAF  CAA  CAB  180.00   0.0  0
 N7J  CONST_09  SAG  CAF  CAE  CAD  180.00   0.0  0
 N7J  CONST_10  NAN  CAL  NAK  CAB  180.00   0.0  0
 N7J  CONST_11  H5   CAE  CAF  CAA  180.00   0.0  0
 N7J  CONST_12  H4   CAD  CAC  CAB  180.00   0.0  0
 N7J  CONST_13  H1   CAA  CAB  NAK    0.00   0.0  0
 N7J  CONST_14  H8   NAK  CAL  OAM  180.00   0.0  0
 N7J  CONST_15  OAO  NAN  CAL  NAK  180.00   0.0  0
 N7J  CONST_16  OAM  CAL  NAN  OAO    0.00   0.0  0
 N7J  Var_01    NAJ  SAG  CAF  CAA  -77.02  30.0  2
 N7J  Var_02    H6   NAJ  SAG  CAF  161.75  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
 N7J  plan-1  CAA  0.020
 N7J  plan-1  CAB  0.020
 N7J  plan-1  NAK  0.020
 N7J  plan-1  CAL  0.020
 N7J  plan-1  NAN  0.020
 N7J  plan-1  OAO  0.020
 N7J  plan-1  OAM  0.020
 N7J  plan-1  CAC  0.020
 N7J  plan-1  CAD  0.020
 N7J  plan-1  CAE  0.020
 N7J  plan-1  CAF  0.020
 N7J  plan-1  SAG  0.020
 N7J  plan-1  H1   0.020
 N7J  plan-1  H4   0.020
 N7J  plan-1  H5   0.020
 N7J  plan-1  H8   0.020

