# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:59:17 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([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
 N7V  N7V  3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide  ligand  38  25  .  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_N7V
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
 N7V  C01  C  CR56   0   0.363  -3.5162   4.4120  14.8329
 N7V  C02  C  CR56   0   0.325  -4.7100   4.9770  15.2696
 N7V  C03  C  CR16   0  -0.319  -5.7793   4.2348  15.7003
 N7V  C04  C  CR16   0  -0.252  -5.6235   2.8497  15.6828
 N7V  C05  C  CR6    0  -0.218  -4.4336   2.2876  15.2445
 N7V  C06  C  CR16   0  -0.243  -3.3457   3.0475  14.8107
 N7V  N07  N  NR5    0  -0.604  -2.7064   5.4768  14.4821
 N7V  C08  C  CR5    0   0.687  -3.3741   6.6446  14.7186
 N7V  O09  O  O      0  -0.461  -4.6125   6.3271  15.1931
 N7V  S10  S  S      0   1.361  -4.2582   0.5259  15.2259
 N7V  O11  O  OS     0  -0.664  -2.9051   0.1727  15.6293
 N7V  O12  O  OS     0  -0.647  -5.3738  -0.0430  15.9686
 N7V  N13  N  NC2    0  -0.882  -4.3400   0.2191  13.6075
 N7V  O14  O  O      0  -0.436  -3.0070   7.7746  14.5604
 N7V  C15  C  CH1    0  -0.176  -1.3182   5.4125  14.0463
 N7V  C16  C  CR6    0   0.103  -1.2096   4.4911  12.8460
 N7V  C17  C  CH3    0  -0.679  -0.4067   5.0756  15.2176
 N7V  C18  C  CR16   0  -0.301  -0.2181   3.5214  12.7531
 N7V  C19  C  CR16   0  -0.246  -0.1344   2.6927  11.6453
 N7V  C20  C  CR6    0   0.245  -1.0574   2.8441  10.6248
 N7V  C21  C  CR16   0  -0.250  -2.0539   3.8086  10.6859
 N7V  C22  C  CR16   0  -0.261  -2.1200   4.6254  11.7979
 N7V  N23  N  N      1   0.330  -0.9818   1.9710   9.4635
 N7V  O24  O  O     -1  -0.376  -1.8120   2.1061   8.5962
 N7V  O25  O  O      0  -0.376  -0.0931   1.1532   9.4246
 N7V  H1   H  HCR6   0   0.299  -6.6967   4.6932  16.0409
 N7V  H2   H  HCR6   0   0.295  -2.4296   2.5826  14.4753
 N7V  H5   H  HNC2   0   0.421  -3.9286  -0.6804  13.3766
 N7V  H6   H  HNC2   0   0.416  -5.2841   0.2815  13.2405
 N7V  H7   H  HCH1   0   0.317  -1.0711   6.4206  13.7042
 N7V  H8   H  HCH3   0   0.260   0.6382   5.1356  14.9173
 N7V  H9   H  HCH3   0   0.270  -0.5603   5.8004  16.0153
 N7V  H10  H  HCH3   0   0.243  -0.5934   4.0791  15.6180
 N7V  H11  H  HCR6   0   0.283   0.5056   3.3876  13.5442
 N7V  H12  H  HCR6   0   0.303   0.6396   1.9411  11.5976
 N7V  H13  H  HCR6   0   0.301  -2.7711   3.9311   9.8876
 N7V  H14  H  HCR6   0   0.277  -2.8983   5.3759  11.8423
 N7V  H15  H  HCR6   0   0.293  -6.4395   2.2249  16.0162

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
 N7V  C01  C02  aromatic  1.391  0.020  1.391
 N7V  C01  C06  aromatic  1.375  0.020  1.375
 N7V  C01  N07  single    1.383  0.020  1.383
 N7V  C02  C03  aromatic  1.371  0.020  1.371
 N7V  C02  O09  single    1.356  0.020  1.356
 N7V  C03  C04  aromatic  1.394  0.020  1.394
 N7V  C04  C05  aromatic  1.387  0.020  1.387
 N7V  C05  C06  aromatic  1.396  0.020  1.396
 N7V  C05  S10  single    1.771  0.020  1.771
 N7V  N07  C08  single    1.366  0.020  1.366
 N7V  N07  C15  single    1.456  0.020  1.456
 N7V  C08  O09  single    1.364  0.020  1.364
 N7V  C08  O14  double    1.199  0.020  1.199
 N7V  S10  O11  double    1.455  0.020  1.455
 N7V  S10  O12  double    1.456  0.020  1.456
 N7V  S10  N13  single    1.649  0.020  1.649
 N7V  C15  C16  single    1.517  0.020  1.517
 N7V  C15  C17  single    1.522  0.020  1.522
 N7V  C16  C18  aromatic  1.390  0.020  1.390
 N7V  C16  C22  aromatic  1.395  0.020  1.395
 N7V  C18  C19  aromatic  1.386  0.020  1.386
 N7V  C19  C20  aromatic  1.384  0.020  1.384
 N7V  C20  C21  aromatic  1.388  0.020  1.388
 N7V  C20  N23  single    1.455  0.020  1.455
 N7V  C21  C22  aromatic  1.381  0.020  1.381
 N7V  N23  O24  single    1.208  0.020  1.208
 N7V  N23  O25  double    1.208  0.020  1.208
 N7V  C03  H1   single    0.930  0.020  1.080
 N7V  C06  H2   single    0.930  0.020  1.080
 N7V  N13  H5   single    0.890  0.020  1.040
 N7V  N13  H6   single    0.890  0.020  1.040
 N7V  C15  H7   single    0.970  0.020  1.090
 N7V  C17  H8   single    0.970  0.020  1.090
 N7V  C17  H9   single    0.970  0.020  1.090
 N7V  C17  H10  single    0.970  0.020  1.090
 N7V  C18  H11  single    0.930  0.020  1.080
 N7V  C19  H12  single    0.930  0.020  1.080
 N7V  C21  H13  single    0.930  0.020  1.080
 N7V  C22  H14  single    0.930  0.020  1.080
 N7V  C04  H15  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
 N7V  N07  C01  C06  133.41  3.000
 N7V  N07  C01  C02  105.63  3.000
 N7V  C06  C01  C02  120.96  3.000
 N7V  O09  C02  C03  127.80  3.000
 N7V  O09  C02  C01  108.97  3.000
 N7V  C03  C02  C01  123.23  3.000
 N7V  H1   C03  C04  121.35  3.000
 N7V  H1   C03  C02  122.11  3.000
 N7V  C04  C03  C02  116.54  3.000
 N7V  H15  C04  C05  120.73  3.000
 N7V  H15  C04  C03  119.10  3.000
 N7V  C05  C04  C03  120.17  3.000
 N7V  S10  C05  C06  117.46  3.000
 N7V  S10  C05  C04  119.44  3.000
 N7V  C06  C05  C04  123.10  3.000
 N7V  H2   C06  C05  121.52  3.000
 N7V  H2   C06  C01  122.47  3.000
 N7V  C05  C06  C01  116.00  3.000
 N7V  C15  N07  C08  123.75  3.000
 N7V  C15  N07  C01  126.87  3.000
 N7V  C08  N07  C01  109.15  3.000
 N7V  O14  C08  O09  122.92  3.000
 N7V  O14  C08  N07  129.31  3.000
 N7V  O09  C08  N07  107.77  3.000
 N7V  C08  O09  C02  108.47  3.000
 N7V  N13  S10  O12  112.95  3.000
 N7V  N13  S10  O11  105.84  3.000
 N7V  O12  S10  O11  118.43  3.000
 N7V  N13  S10  C05  100.98  3.000
 N7V  O12  S10  C05  107.91  3.000
 N7V  O11  S10  C05  109.31  3.000
 N7V  H6   N13  H5   110.43  3.000
 N7V  H6   N13  S10  112.93  3.000
 N7V  H5   N13  S10  111.58  3.000
 N7V  H7   C15  C17  108.03  3.000
 N7V  H7   C15  C16  107.24  3.000
 N7V  C17  C15  C16  115.57  3.000
 N7V  H7   C15  N07  105.57  3.000
 N7V  C17  C15  N07  110.51  3.000
 N7V  C16  C15  N07  109.38  3.000
 N7V  C22  C16  C18  118.85  3.000
 N7V  C22  C16  C15  119.30  3.000
 N7V  C18  C16  C15  121.85  3.000
 N7V  H10  C17  H9   108.38  3.000
 N7V  H10  C17  H8   108.42  3.000
 N7V  H9   C17  H8   107.50  3.000
 N7V  H10  C17  C15  112.49  3.000
 N7V  H9   C17  C15  109.40  3.000
 N7V  H8   C17  C15  110.51  3.000
 N7V  H11  C18  C19  118.08  3.000
 N7V  H11  C18  C16  121.01  3.000
 N7V  C19  C18  C16  120.90  3.000
 N7V  H12  C19  C20  121.43  3.000
 N7V  H12  C19  C18  119.65  3.000
 N7V  C20  C19  C18  118.92  3.000
 N7V  N23  C20  C21  119.30  3.000
 N7V  N23  C20  C19  119.22  3.000
 N7V  C21  C20  C19  121.48  3.000
 N7V  H13  C21  C22  119.75  3.000
 N7V  H13  C21  C20  121.53  3.000
 N7V  C22  C21  C20  118.72  3.000
 N7V  H14  C22  C21  118.53  3.000
 N7V  H14  C22  C16  120.36  3.000
 N7V  C21  C22  C16  121.12  3.000
 N7V  O25  N23  O24  123.91  3.000
 N7V  O25  N23  C20  118.04  3.000
 N7V  O24  N23  C20  118.05  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
 N7V  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 N7V  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 N7V  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 N7V  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 N7V  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 N7V  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 N7V  CONST_07  C20  C19  C18  C16     0.00   0.0  0
 N7V  CONST_08  C20  C21  C22  C16     0.00   0.0  0
 N7V  CONST_09  C21  C22  C16  C18     0.00   0.0  0
 N7V  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 N7V  CONST_11  C22  C16  C18  C19     0.00   0.0  0
 N7V  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 N7V  CONST_13  S10  C05  C06  C01   180.00   0.0  0
 N7V  CONST_14  S10  C05  C04  C03   180.00   0.0  0
 N7V  CONST_15  C19  C18  C16  C15   180.00   0.0  0
 N7V  CONST_16  C21  C22  C16  C15   180.00   0.0  0
 N7V  CONST_17  N23  C20  C19  C18   180.00   0.0  0
 N7V  CONST_18  N23  C20  C21  C22   180.00   0.0  0
 N7V  CONST_19  H1   C03  C02  C01   180.00   0.0  0
 N7V  CONST_20  H2   C06  C01  C02   180.00   0.0  0
 N7V  CONST_21  H15  C04  C03  C02   180.00   0.0  0
 N7V  CONST_22  H12  C19  C18  C16   180.00   0.0  0
 N7V  CONST_23  H13  C21  C22  C16   180.00   0.0  0
 N7V  CONST_24  H14  C22  C16  C18   180.00   0.0  0
 N7V  CONST_25  H11  C18  C19  C20   180.00   0.0  0
 N7V  CONST_26  O24  N23  C20  C19   180.00   0.0  0
 N7V  CONST_27  O25  N23  C20  C19     0.00   0.0  0
 N7V  CONST_28  O24  N23  C20  C21     0.00   0.0  0
 N7V  CONST_29  O25  N23  C20  C21   180.00   0.0  0
 N7V  Var_01    O11  S10  C05  C04  -141.79  30.0  2
 N7V  Var_02    H5   N13  S10  C05   159.24  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
 N7V  chir_01  C15  N07  C16  C17  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
 N7V  plan-1  C15  0.020
 N7V  plan-1  C16  0.020
 N7V  plan-1  C18  0.020
 N7V  plan-1  C19  0.020
 N7V  plan-1  C20  0.020
 N7V  plan-1  C21  0.020
 N7V  plan-1  C22  0.020
 N7V  plan-1  N23  0.020
 N7V  plan-1  H11  0.020
 N7V  plan-1  H12  0.020
 N7V  plan-1  H13  0.020
 N7V  plan-1  H14  0.020
 N7V  plan-2  C01  0.020
 N7V  plan-2  C02  0.020
 N7V  plan-2  C03  0.020
 N7V  plan-2  C04  0.020
 N7V  plan-2  C05  0.020
 N7V  plan-2  C06  0.020
 N7V  plan-2  N07  0.020
 N7V  plan-2  C08  0.020
 N7V  plan-2  O09  0.020
 N7V  plan-2  S10  0.020
 N7V  plan-2  O14  0.020
 N7V  plan-2  C15  0.020
 N7V  plan-2  H1   0.020
 N7V  plan-2  H2   0.020
 N7V  plan-2  H15  0.020
 N7V  plan-3  C20  0.020
 N7V  plan-3  N23  0.020
 N7V  plan-3  O24  0.020
 N7V  plan-3  O25  0.020

