# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:38:02 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
#
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
 8V5  8V5  5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide  ligand  35  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8V5
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
 8V5  S1   S  S     0   1.370  -5.4056  -0.0231   0.1887
 8V5  C1   C  CR5   0  -0.462  -3.6889  -0.3489   0.2005
 8V5  S2   S  S2    0   0.344  -2.6306   0.7262  -0.6111
 8V5  C3   C  CR5   0  -0.306  -1.2808  -0.2488  -0.1870
 8V5  C4   C  CR15  0  -0.199  -1.6519  -1.3529   0.5413
 8V5  C5   C  CR15  0  -0.109  -3.0431  -1.4094   0.7632
 8V5  C11  C  CR5   0   0.388   0.0435   0.1326  -0.5928
 8V5  C12  C  CR15  0  -0.215   0.5632   1.1826  -1.2831
 8V5  N13  N  N     0  -0.394   1.9207   1.0330  -1.3487
 8V5  C14  C  CR5   0   0.382   2.1699  -0.0640  -0.7185
 8V5  O15  O  O     0  -0.401   1.0737  -0.6642  -0.2415
 8V5  C16  C  C     0   0.497   3.4428  -0.8258  -0.5688
 8V5  O22  O  OS    0  -0.650  -5.5724   1.1036  -0.7183
 8V5  O23  O  OS    0  -0.650  -6.1406  -1.2501  -0.0608
 8V5  N24  N  NC2   0  -0.879  -5.6836   0.3595   1.7648
 8V5  O25  O  O     0  -0.470   3.3726  -2.0454  -0.5871
 8V5  N2   N  NT    0  -0.466   4.5832  -0.1268  -0.4771
 8V5  C6   C  CH2   0  -0.335   4.7162   1.2910  -0.1710
 8V5  C7   C  CH2   0  -0.177   5.5034   1.4555   1.1198
 8V5  O8   O  O2    0  -0.480   6.7528   0.8081   1.0649
 8V5  C9   C  CH2   0  -0.183   6.6026  -0.5712   0.8133
 8V5  C10  C  CH2   0  -0.335   5.8668  -0.8157  -0.4922
 8V5  H1   H  HCR5  0   0.289  -0.9574  -2.0965   0.9032
 8V5  H2   H  HCR5  0   0.303  -3.5374  -2.1964   1.3137
 8V5  H3   H  HCR5  0   0.293   0.0530   2.0220  -1.7283
 8V5  H4   H  HNC2  0   0.419  -5.3251   1.2741   2.0196
 8V5  H5   H  HNC2  0   0.425  -6.6691   0.2841   2.0004
 8V5  H6   H  HCH2  0   0.256   5.2322   1.7860  -0.9979
 8V5  H7   H  HCH2  0   0.283   3.7471   1.7646  -0.0550
 8V5  H8   H  HCH2  0   0.250   5.6885   2.5156   1.2975
 8V5  H9   H  HCH2  0   0.211   4.9042   1.0716   1.9576
 8V5  H10  H  HCH2  0   0.248   7.6009  -1.0069   0.7597
 8V5  H11  H  HCH2  0   0.214   6.0610  -1.0599   1.6348
 8V5  H12  H  HCH2  0   0.277   5.7201  -1.8809  -0.6483
 8V5  H13  H  HCH2  0   0.261   6.4518  -0.4270  -1.3310

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
 8V5  C10  C9   single    1.518  0.020  1.518
 8V5  C10  N2   single    1.457  0.020  1.457
 8V5  C9   O8   single    1.410  0.020  1.410
 8V5  N2   C16  single    1.341  0.020  1.341
 8V5  N2   C6   single    1.457  0.020  1.457
 8V5  O8   C7   single    1.408  0.020  1.408
 8V5  O25  C16  double    1.222  0.020  1.222
 8V5  C16  C14  single    1.491  0.020  1.491
 8V5  C7   C6   single    1.521  0.020  1.521
 8V5  C14  N13  aromatic  1.289  0.020  1.289
 8V5  C14  O15  aromatic  1.338  0.020  1.338
 8V5  N13  C12  aromatic  1.367  0.020  1.367
 8V5  O15  C11  aromatic  1.349  0.020  1.349
 8V5  C12  C11  aromatic  1.360  0.020  1.360
 8V5  C11  C3   single    1.437  0.020  1.437
 8V5  C3   C4   aromatic  1.374  0.020  1.374
 8V5  C3   S2   aromatic  1.718  0.020  1.718
 8V5  C4   C5   aromatic  1.410  0.020  1.410
 8V5  S2   C1   aromatic  1.713  0.020  1.713
 8V5  C5   C1   aromatic  1.363  0.020  1.363
 8V5  C1   S1   single    1.747  0.020  1.747
 8V5  N24  S1   single    1.646  0.020  1.646
 8V5  O22  S1   double    1.456  0.020  1.456
 8V5  S1   O23  double    1.452  0.020  1.452
 8V5  C4   H1   single    0.930  0.020  1.080
 8V5  C5   H2   single    0.930  0.020  1.080
 8V5  C12  H3   single    0.930  0.020  1.080
 8V5  N24  H4   single    0.890  0.020  1.040
 8V5  N24  H5   single    0.890  0.020  1.040
 8V5  C6   H6   single    0.970  0.020  1.090
 8V5  C6   H7   single    0.970  0.020  1.090
 8V5  C7   H8   single    0.970  0.020  1.090
 8V5  C7   H9   single    0.970  0.020  1.090
 8V5  C9   H10  single    0.970  0.020  1.090
 8V5  C9   H11  single    0.970  0.020  1.090
 8V5  C10  H12  single    0.970  0.020  1.090
 8V5  C10  H13  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
 8V5  N24  S1   O23  106.00  3.000
 8V5  O23  S1   O22  119.27  3.000
 8V5  N24  S1   O22  113.41  3.000
 8V5  O23  S1   C1   109.93  3.000
 8V5  O22  S1   C1   105.13  3.000
 8V5  N24  S1   C1   101.70  3.000
 8V5  C5   C1   S2   113.02  3.000
 8V5  C5   C1   S1   127.83  3.000
 8V5  S2   C1   S1   119.13  3.000
 8V5  C3   S2   C1    90.70  3.000
 8V5  C11  C3   C4   127.74  3.000
 8V5  C4   C3   S2   112.01  3.000
 8V5  C11  C3   S2   120.25  3.000
 8V5  H1   C4   C5   123.66  3.000
 8V5  H1   C4   C3   123.87  3.000
 8V5  C5   C4   C3   112.47  3.000
 8V5  H2   C5   C4   124.13  3.000
 8V5  H2   C5   C1   124.08  3.000
 8V5  C4   C5   C1   111.80  3.000
 8V5  O15  C11  C12  107.25  3.000
 8V5  C12  C11  C3   134.48  3.000
 8V5  O15  C11  C3   118.27  3.000
 8V5  H3   C12  N13  122.35  3.000
 8V5  H3   C12  C11  129.03  3.000
 8V5  N13  C12  C11  108.62  3.000
 8V5  C14  N13  C12  105.16  3.000
 8V5  C16  C14  O15  115.76  3.000
 8V5  O15  C14  N13  113.43  3.000
 8V5  C16  C14  N13  130.44  3.000
 8V5  C14  O15  C11  105.54  3.000
 8V5  N2   C16  O25  124.77  3.000
 8V5  O25  C16  C14  117.35  3.000
 8V5  N2   C16  C14  117.82  3.000
 8V5  H5   N24  H4   110.57  3.000
 8V5  H5   N24  S1   111.64  3.000
 8V5  H4   N24  S1   112.98  3.000
 8V5  C10  N2   C6   112.46  3.000
 8V5  C6   N2   C16  126.83  3.000
 8V5  C10  N2   C16  120.15  3.000
 8V5  H7   C6   H6   107.75  3.000
 8V5  H7   C6   C7   108.93  3.000
 8V5  H6   C6   C7   110.40  3.000
 8V5  H7   C6   N2   111.46  3.000
 8V5  H6   C6   N2   108.96  3.000
 8V5  C7   C6   N2   109.33  3.000
 8V5  H9   C7   H8   107.93  3.000
 8V5  H9   C7   O8   110.66  3.000
 8V5  H8   C7   O8   107.61  3.000
 8V5  H9   C7   C6   109.08  3.000
 8V5  H8   C7   C6   109.34  3.000
 8V5  O8   C7   C6   112.11  3.000
 8V5  C9   O8   C7   111.23  3.000
 8V5  H11  C9   H10  108.08  3.000
 8V5  H11  C9   C10  109.41  3.000
 8V5  H10  C9   C10  109.70  3.000
 8V5  H11  C9   O8   110.74  3.000
 8V5  H10  C9   O8   107.58  3.000
 8V5  C10  C9   O8   111.26  3.000
 8V5  H13  C10  H12  108.08  3.000
 8V5  H13  C10  C9   110.05  3.000
 8V5  H12  C10  C9   110.29  3.000
 8V5  H13  C10  N2   108.12  3.000
 8V5  H12  C10  N2   110.25  3.000
 8V5  C9   C10  N2   110.00  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
 8V5  CONST_01  C11  C3   S2   C1    180.00   0.0  0
 8V5  CONST_02  C4   C3   S2   C1      0.00   0.0  0
 8V5  CONST_03  C3   C4   C5   C1      0.00   0.0  0
 8V5  CONST_04  O15  C11  C3   S2    180.00   0.0  0
 8V5  CONST_05  C12  C11  C3   S2      0.00   0.0  0
 8V5  CONST_06  C5   C4   C3   S2      0.00   0.0  0
 8V5  CONST_07  C4   C5   C1   S2      0.00   0.0  0
 8V5  CONST_08  C14  O15  C11  C3    180.00   0.0  0
 8V5  CONST_09  N13  C12  C11  C3    180.00   0.0  0
 8V5  CONST_10  C5   C1   S2   C3      0.00   0.0  0
 8V5  CONST_11  O15  C11  C3   C4      0.00   0.0  0
 8V5  CONST_12  C12  C11  C3   C4    180.00   0.0  0
 8V5  CONST_13  C11  C3   C4   C5    180.00   0.0  0
 8V5  CONST_14  N13  C14  O15  C11     0.00   0.0  0
 8V5  CONST_15  C14  N13  C12  C11     0.00   0.0  0
 8V5  CONST_16  O15  C14  N13  C12     0.00   0.0  0
 8V5  CONST_17  C14  O15  C11  C12     0.00   0.0  0
 8V5  CONST_18  O15  C11  C12  N13     0.00   0.0  0
 8V5  CONST_19  C3   S2   C1   S1    180.00   0.0  0
 8V5  CONST_20  C4   C5   C1   S1    180.00   0.0  0
 8V5  CONST_21  C16  C14  O15  C11   180.00   0.0  0
 8V5  CONST_22  C16  C14  N13  C12   180.00   0.0  0
 8V5  CONST_23  C10  N2   C16  C14   180.00   0.0  0
 8V5  CONST_25  H1   C4   C5   C1    180.00   0.0  0
 8V5  CONST_26  H2   C5   C1   S2    180.00   0.0  0
 8V5  CONST_27  H3   C12  C11  C3      0.00   0.0  0
 8V5  CONST_28  C10  N2   C16  O25     0.00   0.0  0
 8V5  CONST_29  C6   N2   C16  O25   180.00   0.0  0
 8V5  Var_01    O8   C9   C10  N2    -55.62  30.0  1
 8V5  Var_02    O8   C7   C6   N2     55.18  30.0  1
 8V5  Var_03    C9   C10  N2   C6     53.85  30.0  1
 8V5  Var_04    C10  C9   O8   C7     58.52  30.0  1
 8V5  Var_05    C10  N2   C6   C7    -53.18  30.0  1
 8V5  Var_06    N2   C16  C14  N13    35.43  30.0  2
 8V5  Var_07    N24  S1   C1   S2   -111.50  30.0  2
 8V5  Var_08    H4   N24  S1   C1     73.24  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
 8V5  plan-1  S1   0.020
 8V5  plan-1  C1   0.020
 8V5  plan-1  S2   0.020
 8V5  plan-1  C3   0.020
 8V5  plan-1  C4   0.020
 8V5  plan-1  C5   0.020
 8V5  plan-1  C11  0.020
 8V5  plan-1  H1   0.020
 8V5  plan-1  H2   0.020
 8V5  plan-2  C3   0.020
 8V5  plan-2  C11  0.020
 8V5  plan-2  C12  0.020
 8V5  plan-2  N13  0.020
 8V5  plan-2  C14  0.020
 8V5  plan-2  O15  0.020
 8V5  plan-2  C16  0.020
 8V5  plan-2  H3   0.020
 8V5  plan-3  C14  0.020
 8V5  plan-3  C16  0.020
 8V5  plan-3  O25  0.020
 8V5  plan-3  N2   0.020
 8V5  plan-3  C6   0.020
 8V5  plan-3  C10  0.020

