# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 14:29:18 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(N[S](=O)(=O)c2ccc(N)cc2)c1
#
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
 08D  08D  4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide  ligand  28  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_08D
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
 08D  O12  O  OS    0  -0.637   0.1037   2.0462  -1.7865
 08D  S10  S  S     0   1.367  -0.2390   1.9173  -0.3845
 08D  O11  O  OS    0  -0.653  -0.7441   3.0641   0.3504
 08D  C4   C  CR6   0  -0.252  -1.3296   0.5702  -0.1806
 08D  C3   C  CR16  0  -0.222  -2.0825   0.4718   0.9896
 08D  C2   C  CR16  0  -0.325  -2.9372  -0.5908   1.1723
 08D  C5   C  CR16  0  -0.203  -1.4395  -0.4091  -1.1651
 08D  C6   C  CR16  0  -0.328  -2.2944  -1.4738  -0.9830
 08D  C1   C  CR6   0   0.364  -3.0643  -1.5906   0.1886
 08D  N7   N  NH2   0  -0.854  -3.9317  -2.6153   0.3505
 08D  N13  N  NC1   0  -0.843   1.1662   1.5227   0.4382
 08D  C15  C  CR5   0   0.526   1.9279   0.4073   0.1616
 08D  N19  N  N     0  -0.207   1.8451  -0.2418  -0.9649
 08D  O18  O  O     0  -0.344   2.7522  -1.2630  -0.8590
 08D  C17  C  CR5   0   0.454   3.3705  -1.2098   0.3225
 08D  C16  C  CR15  0  -0.534   2.8910  -0.1626   1.0336
 08D  C20  C  CH3   0  -0.745   4.3901  -2.2402   0.6177
 08D  H1   H  HCR6  0   0.281  -2.0098   1.2254   1.7627
 08D  H2   H  HCR6  0   0.272  -3.5224  -0.6541   2.0812
 08D  H3   H  HCR6  0   0.278  -0.8609  -0.3468  -2.0756
 08D  H4   H  HCR6  0   0.271  -2.3791  -2.2284  -1.7546
 08D  H5   H  HNH2  0   0.398  -3.8577  -3.4232  -0.2436
 08D  H6   H  HNH2  0   0.398  -4.3341  -2.7825   1.2567
 08D  H7   H  HNC1  0   0.435   1.1904   1.8518   1.3948
 08D  H8   H  HCR5  0   0.292   3.1692   0.1581   2.0230
 08D  H9   H  HCH3  0   0.271   5.1812  -2.2384  -0.1326
 08D  H10  H  HCH3  0   0.269   4.8378  -2.0515   1.5899
 08D  H11  H  HCH3  0   0.272   3.9476  -3.2370   0.6324

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
 08D  N7   C1   single    1.352  0.020  1.352
 08D  C6   C1   aromatic  1.407  0.020  1.407
 08D  C6   C5   aromatic  1.378  0.020  1.378
 08D  C1   C2   aromatic  1.408  0.020  1.408
 08D  C5   C4   aromatic  1.393  0.020  1.393
 08D  C2   C3   aromatic  1.376  0.020  1.376
 08D  C4   C3   aromatic  1.395  0.020  1.395
 08D  C4   S10  single    1.745  0.020  1.745
 08D  N13  C15  single    1.379  0.020  1.379
 08D  N13  S10  single    1.675  0.020  1.675
 08D  C15  C16  aromatic  1.419  0.020  1.419
 08D  C15  N19  aromatic  1.303  0.020  1.303
 08D  C16  C17  aromatic  1.354  0.020  1.354
 08D  N19  O18  aromatic  1.370  0.020  1.370
 08D  C17  O18  aromatic  1.335  0.020  1.335
 08D  C17  C20  single    1.479  0.020  1.479
 08D  S10  O12  double    1.449  0.020  1.449
 08D  S10  O11  double    1.453  0.020  1.453
 08D  C3   H1   single    0.930  0.020  1.080
 08D  C2   H2   single    0.930  0.020  1.080
 08D  C5   H3   single    0.930  0.020  1.080
 08D  C6   H4   single    0.930  0.020  1.080
 08D  N7   H5   single    0.890  0.020  1.040
 08D  N7   H6   single    0.890  0.020  1.040
 08D  N13  H7   single    0.890  0.020  1.040
 08D  C16  H8   single    0.930  0.020  1.080
 08D  C20  H9   single    0.970  0.020  1.090
 08D  C20  H10  single    0.970  0.020  1.090
 08D  C20  H11  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
 08D  N13  S10  C4   106.56  3.000
 08D  N13  S10  O11  103.25  3.000
 08D  C4   S10  O11  109.45  3.000
 08D  O11  S10  O12  120.10  3.000
 08D  N13  S10  O12  107.32  3.000
 08D  C4   S10  O12  109.24  3.000
 08D  C5   C4   C3   120.04  3.000
 08D  C3   C4   S10  119.32  3.000
 08D  C5   C4   S10  120.63  3.000
 08D  H1   C3   C2   118.99  3.000
 08D  H1   C3   C4   120.93  3.000
 08D  C2   C3   C4   120.08  3.000
 08D  H2   C2   C1   119.74  3.000
 08D  H2   C2   C3   119.49  3.000
 08D  C1   C2   C3   120.77  3.000
 08D  H3   C5   C6   119.23  3.000
 08D  H3   C5   C4   120.84  3.000
 08D  C6   C5   C4   119.93  3.000
 08D  H4   C6   C1   119.53  3.000
 08D  H4   C6   C5   119.54  3.000
 08D  C1   C6   C5   120.92  3.000
 08D  N7   C1   C6   120.91  3.000
 08D  C6   C1   C2   118.26  3.000
 08D  N7   C1   C2   120.81  3.000
 08D  H6   N7   H5   115.36  3.000
 08D  H6   N7   C1   119.38  3.000
 08D  H5   N7   C1   119.40  3.000
 08D  H7   N13  C15  116.08  3.000
 08D  H7   N13  S10  114.05  3.000
 08D  C15  N13  S10  123.74  3.000
 08D  C16  C15  N19  111.99  3.000
 08D  N19  C15  N13  122.79  3.000
 08D  C16  C15  N13  125.22  3.000
 08D  O18  N19  C15  105.22  3.000
 08D  C17  O18  N19  110.21  3.000
 08D  C20  C17  C16  132.70  3.000
 08D  C20  C17  O18  117.91  3.000
 08D  C16  C17  O18  109.38  3.000
 08D  H8   C16  C17  128.44  3.000
 08D  H8   C16  C15  128.36  3.000
 08D  C17  C16  C15  103.20  3.000
 08D  H11  C20  H10  108.28  3.000
 08D  H11  C20  H9   107.77  3.000
 08D  H10  C20  H9   108.45  3.000
 08D  H11  C20  C17  111.08  3.000
 08D  H10  C20  C17  109.96  3.000
 08D  H9   C20  C17  111.20  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
 08D  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 08D  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 08D  CONST_03  C6   C1   C2   C3     0.00   0.0  0
 08D  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 08D  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 08D  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 08D  CONST_07  O18  C17  C16  C15    0.00   0.0  0
 08D  CONST_08  C17  O18  N19  C15    0.00   0.0  0
 08D  CONST_09  C17  C16  C15  N19    0.00   0.0  0
 08D  CONST_10  C16  C17  O18  N19    0.00   0.0  0
 08D  CONST_11  C16  C15  N19  O18    0.00   0.0  0
 08D  CONST_12  C6   C5   C4   S10  180.00   0.0  0
 08D  CONST_13  C2   C3   C4   S10  180.00   0.0  0
 08D  CONST_14  N7   C1   C2   C3   180.00   0.0  0
 08D  CONST_15  N7   C1   C6   C5   180.00   0.0  0
 08D  CONST_16  C17  C16  C15  N13  180.00   0.0  0
 08D  CONST_17  O18  N19  C15  N13  180.00   0.0  0
 08D  CONST_18  C20  C17  C16  C15  180.00   0.0  0
 08D  CONST_19  C20  C17  O18  N19  180.00   0.0  0
 08D  CONST_20  H4   C6   C5   C4   180.00   0.0  0
 08D  CONST_21  H2   C2   C3   C4   180.00   0.0  0
 08D  CONST_22  H3   C5   C4   C3   180.00   0.0  0
 08D  CONST_23  H1   C3   C4   C5   180.00   0.0  0
 08D  CONST_24  H8   C16  C15  N19  180.00   0.0  0
 08D  CONST_27  H5   N7   C1   C2   180.00   0.0  0
 08D  CONST_28  H6   N7   C1   C2     0.00   0.0  0
 08D  CONST_29  H7   N13  C15  N19  180.00   0.0  0
 08D  Var_01    C5   C4   S10  O12   18.50  30.0  2
 08D  Var_02    C15  N13  S10  C4    58.70  30.0  2
 08D  Var_03    H9   C20  C17  O18   57.53  30.0  2

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
 08D  plan-1  N13  0.020
 08D  plan-1  C15  0.020
 08D  plan-1  N19  0.020
 08D  plan-1  O18  0.020
 08D  plan-1  C17  0.020
 08D  plan-1  C16  0.020
 08D  plan-1  C20  0.020
 08D  plan-1  H8   0.020
 08D  plan-2  S10  0.020
 08D  plan-2  C4   0.020
 08D  plan-2  C3   0.020
 08D  plan-2  C2   0.020
 08D  plan-2  C5   0.020
 08D  plan-2  C6   0.020
 08D  plan-2  C1   0.020
 08D  plan-2  N7   0.020
 08D  plan-2  H1   0.020
 08D  plan-2  H2   0.020
 08D  plan-2  H3   0.020
 08D  plan-2  H4   0.020
 08D  plan-3  C1   0.020
 08D  plan-3  N7   0.020
 08D  plan-3  H5   0.020
 08D  plan-3  H6   0.020
 08D  plan-4  S10  0.020
 08D  plan-4  N13  0.020
 08D  plan-4  C15  0.020
 08D  plan-4  H7   0.020

