# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 23:39:25 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1)[C@@H]2CCCN2[S](C)(=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
 ZQD  ZQD  3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole  ligand  29  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQD
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
 ZQD  C10  C  CH2   0  -0.261  24.2297  -69.5757  -1.4999
 ZQD  C15  C  CH3   0  -0.796  26.8029  -70.9216   0.2961
 ZQD  C02  C  CR5   0   0.431  23.9142  -65.0837   1.6956
 ZQD  C03  C  CR15  0  -0.515  24.9704  -65.5394   0.9808
 ZQD  C04  C  CR5   0   0.302  24.5715  -66.8379   0.5758
 ZQD  N05  N  N     0  -0.173  23.3797  -67.1202   1.0121
 ZQD  O06  O  O     0  -0.341  22.9652  -66.0246   1.7132
 ZQD  C07  C  CH1   0  -0.173  25.3576  -67.7916  -0.2697
 ZQD  C08  C  CH2   0  -0.467  25.2769  -67.4495  -1.7656
 ZQD  C09  C  CH2   0  -0.475  24.0808  -68.2591  -2.2496
 ZQD  N11  N  N     0  -0.599  24.7951  -69.1385  -0.2194
 ZQD  S12  S  S     0   1.349  25.2899  -70.2088   0.9091
 ZQD  O13  O  OS    0  -0.660  25.6076  -69.4520   2.1110
 ZQD  O14  O  OS    0  -0.664  24.2927  -71.2666   0.9662
 ZQD  H1   H  HCH2  0   0.265  23.2798  -70.0868  -1.3537
 ZQD  H2   H  HCH2  0   0.242  24.9085  -70.2501  -2.0320
 ZQD  H3   H  HCH3  0   0.300  27.1579  -71.6480   1.0257
 ZQD  H4   H  HCH3  0   0.287  26.6129  -71.4177  -0.6533
 ZQD  H5   H  HCH3  0   0.288  27.5451  -70.1365   0.1653
 ZQD  H6   H  HCH3  0   0.268  23.5034  -63.9985   3.4853
 ZQD  H7   H  HCH3  0   0.267  24.4935  -63.1443   2.2996
 ZQD  H8   H  HCH3  0   0.267  22.7563  -63.3246   2.0397
 ZQD  H9   H  HCR5  0   0.276  25.8994  -65.0352   0.7743
 ZQD  H10  H  HCH1  0   0.290  26.3991  -67.7662   0.0637
 ZQD  H11  H  HCH2  0   0.259  26.1894  -67.7904  -2.2586
 ZQD  H12  H  HCH2  0   0.269  25.1823  -66.3788  -1.9414
 ZQD  H13  H  HCH2  0   0.262  24.0751  -68.4046  -3.3286
 ZQD  H14  H  HCH2  0   0.249  23.1454  -67.7715  -1.9699
 ZQD  C01  C  CH3   0  -0.746  23.6506  -63.8201   2.4194

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
 ZQD  C09  C10  single    1.522  0.020  1.522
 ZQD  C09  C08  single    1.523  0.020  1.523
 ZQD  C10  N11  single    1.467  0.020  1.467
 ZQD  C08  C07  single    1.537  0.020  1.537
 ZQD  C07  N11  single    1.460  0.020  1.460
 ZQD  C07  C04  single    1.497  0.020  1.497
 ZQD  N11  S12  single    1.632  0.020  1.632
 ZQD  C15  S12  single    1.781  0.020  1.781
 ZQD  N05  C04  aromatic  1.300  0.020  1.300
 ZQD  N05  O06  aromatic  1.365  0.020  1.365
 ZQD  C04  C03  aromatic  1.418  0.020  1.418
 ZQD  O14  S12  double    1.455  0.020  1.455
 ZQD  S12  O13  double    1.455  0.020  1.455
 ZQD  O06  C02  aromatic  1.337  0.020  1.337
 ZQD  C03  C02  aromatic  1.354  0.020  1.354
 ZQD  C02  C01  single    1.480  0.020  1.480
 ZQD  C10  H1   single    0.970  0.020  1.090
 ZQD  C10  H2   single    0.970  0.020  1.090
 ZQD  C15  H3   single    0.970  0.020  1.090
 ZQD  C15  H4   single    0.970  0.020  1.090
 ZQD  C15  H5   single    0.970  0.020  1.090
 ZQD  C01  H6   single    0.970  0.020  1.090
 ZQD  C01  H7   single    0.970  0.020  1.090
 ZQD  C01  H8   single    0.970  0.020  1.090
 ZQD  C03  H9   single    0.930  0.020  1.080
 ZQD  C07  H10  single    0.970  0.020  1.090
 ZQD  C08  H11  single    0.970  0.020  1.090
 ZQD  C08  H12  single    0.970  0.020  1.090
 ZQD  C09  H13  single    0.970  0.020  1.090
 ZQD  C09  H14  single    0.970  0.020  1.090

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
 ZQD  H2   C10  H1   108.49  3.000
 ZQD  H2   C10  N11  111.65  3.000
 ZQD  H1   C10  N11  111.05  3.000
 ZQD  H2   C10  C09  110.73  3.000
 ZQD  H1   C10  C09  112.76  3.000
 ZQD  N11  C10  C09  102.11  3.000
 ZQD  H5   C15  H4   110.07  3.000
 ZQD  H5   C15  H3   109.85  3.000
 ZQD  H4   C15  H3   109.72  3.000
 ZQD  H5   C15  S12  109.39  3.000
 ZQD  H4   C15  S12  109.54  3.000
 ZQD  H3   C15  S12  108.25  3.000
 ZQD  O06  C02  C03  108.90  3.000
 ZQD  C03  C02  C01  133.19  3.000
 ZQD  O06  C02  C01  117.91  3.000
 ZQD  H9   C03  C04  128.08  3.000
 ZQD  H9   C03  C02  128.05  3.000
 ZQD  C04  C03  C02  103.86  3.000
 ZQD  C07  C04  N05  122.17  3.000
 ZQD  N05  C04  C03  111.16  3.000
 ZQD  C07  C04  C03  126.66  3.000
 ZQD  O06  N05  C04  106.05  3.000
 ZQD  N05  O06  C02  110.03  3.000
 ZQD  H10  C07  N11  112.18  3.000
 ZQD  H10  C07  C08  109.97  3.000
 ZQD  N11  C07  C08  102.63  3.000
 ZQD  H10  C07  C04  108.24  3.000
 ZQD  N11  C07  C04  111.45  3.000
 ZQD  C08  C07  C04  112.36  3.000
 ZQD  H12  C08  H11  107.86  3.000
 ZQD  H12  C08  C09  113.76  3.000
 ZQD  H11  C08  C09  110.30  3.000
 ZQD  H12  C08  C07  112.36  3.000
 ZQD  H11  C08  C07  109.04  3.000
 ZQD  C09  C08  C07  103.43  3.000
 ZQD  H14  C09  H13  108.01  3.000
 ZQD  H14  C09  C08  110.74  3.000
 ZQD  H13  C09  C08  112.96  3.000
 ZQD  H14  C09  C10  110.12  3.000
 ZQD  H13  C09  C10  111.90  3.000
 ZQD  C08  C09  C10  103.08  3.000
 ZQD  S12  N11  C07  120.79  3.000
 ZQD  S12  N11  C10  121.67  3.000
 ZQD  C07  N11  C10  113.16  3.000
 ZQD  O14  S12  O13  119.69  3.000
 ZQD  O13  S12  N11  107.22  3.000
 ZQD  O14  S12  N11  107.23  3.000
 ZQD  O13  S12  C15  107.87  3.000
 ZQD  O14  S12  C15  107.75  3.000
 ZQD  N11  S12  C15  106.38  3.000
 ZQD  H8   C01  H7   108.36  3.000
 ZQD  H8   C01  H6   107.69  3.000
 ZQD  H7   C01  H6   108.30  3.000
 ZQD  H8   C01  C02  111.33  3.000
 ZQD  H7   C01  C02  109.81  3.000
 ZQD  H6   C01  C02  111.25  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
 ZQD  CONST_01  C04  N05  O06  C02     0.00   0.0  0
 ZQD  CONST_02  N05  C04  C03  C02     0.00   0.0  0
 ZQD  CONST_03  O06  N05  C04  C03     0.00   0.0  0
 ZQD  CONST_04  N05  O06  C02  C03     0.00   0.0  0
 ZQD  CONST_05  O06  C02  C03  C04     0.00   0.0  0
 ZQD  CONST_06  C07  C04  C03  C02   180.00   0.0  0
 ZQD  CONST_07  C07  C04  N05  O06   180.00   0.0  0
 ZQD  CONST_08  N05  O06  C02  C01   180.00   0.0  0
 ZQD  CONST_09  C04  C03  C02  C01   180.00   0.0  0
 ZQD  CONST_10  H9   C03  C04  N05   180.00   0.0  0
 ZQD  Var_01    C07  C08  C09  C10   -39.64  30.0  1
 ZQD  Var_02    C09  C10  N11  C07   -17.05  30.0  1
 ZQD  Var_03    N11  C10  C09  C08    34.36  30.0  1
 ZQD  Var_04    C15  S12  N11  C10    72.88  30.0  3
 ZQD  Var_05    H6   C01  C02  C03  -117.90  30.0  2
 ZQD  Var_06    H3   C15  S12  N11  -179.64  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
 ZQD  chir_01  C07  C08  N11  C04  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
 ZQD  plan-1  C02  0.020
 ZQD  plan-1  C03  0.020
 ZQD  plan-1  C04  0.020
 ZQD  plan-1  N05  0.020
 ZQD  plan-1  O06  0.020
 ZQD  plan-1  C07  0.020
 ZQD  plan-1  H9   0.020
 ZQD  plan-1  C01  0.020

