# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 04:05:50 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2O[S](O)(=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
 FYG  FYG  (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide  ligand  28  17  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FYG
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
 FYG  C15  C  C      0   0.507  39.3687  -36.1676  -8.0121
 FYG  C01  C  CH2    0  -0.439  42.1384  -34.3746  -7.0951
 FYG  C02  C  CH2    0  -0.494  40.8937  -34.0867  -7.9505
 FYG  C03  C  CH1   -1  -0.257  39.6041  -34.7638  -7.4533
 FYG  C05  C  CH2    0  -0.363  40.7038  -35.4982  -5.4232
 FYG  C06  C  CR15   0  -0.128  41.8060  -34.4713  -5.6080
 FYG  C08  C  CR5    0   0.656  39.7095  -33.4493  -5.5382
 FYG  N04  N  NR5    0  -0.496  39.5353  -34.7839  -5.9713
 FYG  N07  N  NR5    0  -0.233  41.0239  -33.3376  -5.1050
 FYG  N17  N  NH2    0  -0.791  38.5252  -36.9202  -7.2992
 FYG  O09  O  O      0  -0.410  38.9005  -32.5639  -5.5728
 FYG  O10  O  OC2    0  -0.451  41.5491  -32.0715  -5.2086
 FYG  O12  O  OS     0  -0.607  42.7292  -32.3808  -3.0121
 FYG  O13  O  OS     0  -0.686  40.5486  -31.3985  -3.0145
 FYG  O14  O  OS     0  -0.602  42.4103  -30.1332  -4.0991
 FYG  O16  O  O      0  -0.472  39.8770  -36.5227  -9.0631
 FYG  S11  S  S      0   1.660  41.9395  -31.4411  -3.7503
 FYG  H1   H  HCH2   0   0.259  42.5900  -35.3281  -7.3779
 FYG  H2   H  HCH2   0   0.267  42.8925  -33.6084  -7.2813
 FYG  H3   H  HCH2   0   0.278  41.0813  -34.3672  -8.9856
 FYG  H4   H  HCH2   0   0.258  40.7171  -33.0087  -7.9715
 FYG  H5   H  HCH1   0   0.326  38.7504  -34.1769  -7.8078
 FYG  H6   H  HCH2   0   0.299  40.5258  -35.7332  -4.3737
 FYG  H7   H  HCH2   0   0.286  40.8966  -36.4286  -5.9519
 FYG  H8   H  HCR5   0   0.297  42.6811  -34.6485  -4.9865
 FYG  H9   H  HNH2   0   0.406  38.2616  -37.8367  -7.6223
 FYG  H10  H  HNH2   0   0.413  38.1201  -36.5831  -6.4421
 FYG  H11  H  H      0   0.518  39.9397  -30.7318  -3.3796

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
 FYG  O16  C15  double  1.220  0.020  1.220
 FYG  C15  N17  single  1.336  0.020  1.336
 FYG  C15  C03  single  1.529  0.020  1.529
 FYG  C02  C03  single  1.539  0.020  1.539
 FYG  C02  C01  single  1.537  0.020  1.537
 FYG  C03  N04  single  1.484  0.020  1.484
 FYG  C01  C06  single  1.527  0.020  1.527
 FYG  N04  C08  single  1.414  0.020  1.414
 FYG  N04  C05  single  1.475  0.020  1.475
 FYG  O09  C08  double  1.200  0.020  1.200
 FYG  C08  N07  single  1.388  0.020  1.388
 FYG  C05  C06  single  1.518  0.020  1.518
 FYG  C06  N07  single  1.466  0.020  1.466
 FYG  N07  O10  single  1.375  0.020  1.375
 FYG  O10  S11  single  1.636  0.020  1.636
 FYG  O14  S11  double  1.433  0.020  1.433
 FYG  S11  O12  double  1.432  0.020  1.432
 FYG  S11  O13  single  1.574  0.020  1.574
 FYG  C01  H1   single  0.970  0.020  1.090
 FYG  C01  H2   single  0.970  0.020  1.090
 FYG  C02  H3   single  0.970  0.020  1.090
 FYG  C02  H4   single  0.970  0.020  1.090
 FYG  C03  H5   single  0.970  0.020  1.090
 FYG  C05  H6   single  0.970  0.020  1.090
 FYG  C05  H7   single  0.970  0.020  1.090
 FYG  C06  H8   single  0.970  0.020  1.090
 FYG  N17  H9   single  0.860  0.020  1.020
 FYG  N17  H10  single  0.860  0.020  1.020
 FYG  O13  H11  single  0.850  0.020  0.980

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
 FYG  O16  C15  N17  123.95  3.000
 FYG  N17  C15  C03  114.79  3.000
 FYG  O16  C15  C03  121.18  3.000
 FYG  H2   C01  H1   106.44  3.000
 FYG  H2   C01  C06  111.17  3.000
 FYG  H1   C01  C06  106.67  3.000
 FYG  H2   C01  C02  109.46  3.000
 FYG  H1   C01  C02  110.74  3.000
 FYG  C06  C01  C02  112.18  3.000
 FYG  H4   C02  H3   105.29  3.000
 FYG  H4   C02  C03  107.75  3.000
 FYG  H3   C02  C03  109.76  3.000
 FYG  H4   C02  C01  109.04  3.000
 FYG  H3   C02  C01  109.96  3.000
 FYG  C03  C02  C01  114.60  3.000
 FYG  H5   C03  N04  107.13  3.000
 FYG  H5   C03  C02  108.24  3.000
 FYG  N04  C03  C02  111.56  3.000
 FYG  H5   C03  C15  104.69  3.000
 FYG  N04  C03  C15  110.21  3.000
 FYG  C02  C03  C15  114.51  3.000
 FYG  H7   C05  H6   108.21  3.000
 FYG  H7   C05  N04  111.97  3.000
 FYG  H6   C05  N04  109.44  3.000
 FYG  H7   C05  C06  113.01  3.000
 FYG  H6   C05  C06  112.44  3.000
 FYG  N04  C05  C06  101.68  3.000
 FYG  H8   C06  N07  111.04  3.000
 FYG  H8   C06  C05  113.85  3.000
 FYG  N07  C06  C05   95.39  3.000
 FYG  H8   C06  C01  113.06  3.000
 FYG  N07  C06  C01  113.66  3.000
 FYG  C05  C06  C01  108.64  3.000
 FYG  O09  C08  N07  126.01  3.000
 FYG  N07  C08  N04  106.75  3.000
 FYG  O09  C08  N04  127.20  3.000
 FYG  C08  N04  C05  104.22  3.000
 FYG  C05  N04  C03  109.93  3.000
 FYG  C08  N04  C03  106.71  3.000
 FYG  O10  N07  C08  114.35  3.000
 FYG  O10  N07  C06  118.85  3.000
 FYG  C08  N07  C06  109.61  3.000
 FYG  H10  N17  H9   118.22  3.000
 FYG  H10  N17  C15  121.32  3.000
 FYG  H9   N17  C15  120.45  3.000
 FYG  S11  O10  N07  112.27  3.000
 FYG  H11  O13  S11  113.32  3.000
 FYG  O14  S11  O13  112.30  3.000
 FYG  O13  S11  O12  105.31  3.000
 FYG  O14  S11  O12  122.89  3.000
 FYG  O13  S11  O10  102.49  3.000
 FYG  O12  S11  O10  109.76  3.000
 FYG  O14  S11  O10  102.30  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
 FYG  CONST_05  H9   N17  C15  C03   180.00   0.0  0
 FYG  CONST_06  H10  N17  C15  C03     0.00   0.0  0
 FYG  Var_01    C06  C01  C02  C03   -35.90  30.0  1
 FYG  Var_02    O14  S11  O10  N07  -178.08  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
 FYG  chir_01  C03  C15  C02  N04  positiv
 FYG  chir_02  C06  N07  C05  C01  negativ
 FYG  chir_03  N04  C08  C03  C05  negativ

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
 FYG  plan-1  C15  0.020
 FYG  plan-1  C03  0.020
 FYG  plan-1  N17  0.020
 FYG  plan-1  O16  0.020
 FYG  plan-1  H9   0.020
 FYG  plan-1  H10  0.020
 FYG  plan-2  C03  0.020
 FYG  plan-2  C05  0.020
 FYG  plan-2  C06  0.020
 FYG  plan-2  C08  0.020
 FYG  plan-2  N04  0.020
 FYG  plan-2  N07  0.020
 FYG  plan-2  O09  0.020
 FYG  plan-2  O10  0.020

