# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 00:02:25 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
#
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
 JWA  JWA  N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide  ligand  52  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JWA
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
 JWA  C01  C  CR16  0  -0.295   0.3408   1.0767   0.1587
 JWA  C02  C  CR6   0   0.036  -0.8901   0.5863   0.5838
 JWA  C03  C  CR16  0  -0.300  -0.9370  -0.1218   1.7809
 JWA  C04  C  CR16  0  -0.286   0.2174  -0.3451   2.5131
 JWA  C05  C  CR6   0   0.151   1.4594   0.1354   2.1084
 JWA  C06  C  CR6   0  -0.244   1.4867   0.8613   0.9105
 JWA  C07  C  CR5   0  -0.175  -2.0998   0.8246  -0.2069
 JWA  S08  S  S     0   1.375   3.0060   1.5409   0.2703
 JWA  O09  O  OS    0  -0.650   2.6777   2.2155  -0.9757
 JWA  O10  O  OS    0  -0.660   3.6672   2.2916   1.3259
 JWA  C11  C  CH3   0  -0.759   2.6643  -0.1611   2.9510
 JWA  N12  N  NC1   0  -0.743   4.0046   0.2982  -0.1017
 JWA  C13  C  CH1   0  -0.088   3.6239  -0.7280  -1.0645
 JWA  C14  C  CH2   0  -0.442   4.8579  -1.3220  -1.7504
 JWA  C15  C  CH2   0  -0.447   4.4041  -2.6965  -2.2755
 JWA  C16  C  CH2   0  -0.453   3.0211  -2.9600  -1.6402
 JWA  C17  C  CH2   0  -0.443   2.9092  -1.9552  -0.4976
 JWA  C18  C  CR5   0   0.450  -3.0612  -0.0572  -0.5851
 JWA  O19  O  O     0  -0.342  -4.0059   0.5828  -1.2702
 JWA  N20  N  N     0  -0.175  -3.6985   1.9093  -1.3560
 JWA  C21  C  CR5   0   0.252  -2.5654   2.0661  -0.7381
 JWA  C22  C  CH3   0  -0.751  -1.9316   3.4067  -0.6310
 JWA  C23  C  CH2   0  -0.408  -3.2068  -1.5356  -0.4448
 JWA  N24  N  NH1   0  -0.622  -4.5233  -1.9372  -0.0185
 JWA  C25  C  C     0   0.536  -4.9913  -1.6639   1.2120
 JWA  O26  O  O     0  -0.490  -4.3230  -1.0606   2.0407
 JWA  C27  C  CH3   0  -0.776  -6.3819  -2.1588   1.5108
 JWA  H1   H  HCR6  0   0.275   0.4040   1.6174  -0.7752
 JWA  H2   H  HCR6  0   0.282  -1.8853  -0.4916   2.1496
 JWA  H3   H  HCR6  0   0.266   0.1531  -0.9042   3.4382
 JWA  H4   H  HCH3  0   0.244   3.3865  -0.7844   2.4209
 JWA  H5   H  HCH3  0   0.269   3.1792   0.7429   3.2698
 JWA  H6   H  HCH3  0   0.266   2.3685  -0.7118   3.8414
 JWA  H7   H  HNC1  0   0.411   4.5596  -0.0209   0.6845
 JWA  H8   H  HCH1  0   0.266   2.9860  -0.2544  -1.8154
 JWA  H9   H  HCH2  0   0.248   5.2475  -0.6673  -2.5298
 JWA  H10  H  HCH2  0   0.233   5.6502  -1.4417  -1.0067
 JWA  H11  H  HCH2  0   0.235   4.3427  -2.7116  -3.3636
 JWA  H12  H  HCH2  0   0.234   5.1200  -3.4682  -1.9924
 JWA  H13  H  HCH2  0   0.231   2.2300  -2.7711  -2.3690
 JWA  H14  H  HCH2  0   0.239   2.9019  -3.9900  -1.3047
 JWA  H15  H  HCH2  0   0.225   3.4513  -2.3125   0.3841
 JWA  H16  H  HCH2  0   0.245   1.8790  -1.7595  -0.1993
 JWA  H17  H  HCH3  0   0.262  -1.0771   3.4923  -1.3026
 JWA  H18  H  HCH3  0   0.269  -2.6410   4.1893  -0.8930
 JWA  H19  H  HCH3  0   0.260  -1.5742   3.5870   0.3822
 JWA  H20  H  HCH2  0   0.305  -3.0191  -2.0054  -1.4114
 JWA  H21  H  HCH2  0   0.278  -2.4411  -1.9081   0.2360
 JWA  H22  H  HNH1  0   0.413  -5.1060  -2.4241  -0.6780
 JWA  H23  H  HCH3  0   0.252  -6.8883  -2.5863   0.6479
 JWA  H24  H  HCH3  0   0.271  -6.3307  -2.9182   2.2912
 JWA  H25  H  HCH3  0   0.268  -6.9836  -1.3367   1.8965

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
 JWA  O26  C25  double    1.224  0.020  1.224
 JWA  C27  C25  single    1.506  0.020  1.506
 JWA  C25  N24  single    1.345  0.020  1.345
 JWA  N24  C23  single    1.441  0.020  1.441
 JWA  C23  C18  single    1.492  0.020  1.492
 JWA  O19  C18  aromatic  1.331  0.020  1.331
 JWA  O19  N20  aromatic  1.364  0.020  1.364
 JWA  C18  C07  aromatic  1.358  0.020  1.358
 JWA  N20  C21  aromatic  1.300  0.020  1.300
 JWA  C07  C21  aromatic  1.428  0.020  1.428
 JWA  C07  C02  single    1.465  0.020  1.465
 JWA  C21  C22  single    1.487  0.020  1.487
 JWA  C02  C03  aromatic  1.392  0.020  1.392
 JWA  C02  C01  aromatic  1.391  0.020  1.391
 JWA  C03  C04  aromatic  1.385  0.020  1.385
 JWA  C17  C16  single    1.526  0.020  1.526
 JWA  C17  C13  single    1.529  0.020  1.529
 JWA  C01  C06  aromatic  1.387  0.020  1.387
 JWA  C16  C15  single    1.545  0.020  1.545
 JWA  C04  C05  aromatic  1.392  0.020  1.392
 JWA  C13  C14  single    1.532  0.020  1.532
 JWA  C13  N12  single    1.458  0.020  1.458
 JWA  C14  C15  single    1.540  0.020  1.540
 JWA  C06  C05  aromatic  1.401  0.020  1.401
 JWA  C06  S08  single    1.783  0.020  1.783
 JWA  C05  C11  single    1.500  0.020  1.500
 JWA  N12  S08  single    1.637  0.020  1.637
 JWA  O10  S08  double    1.454  0.020  1.454
 JWA  S08  O09  double    1.454  0.020  1.454
 JWA  C01  H1   single    0.930  0.020  1.080
 JWA  C03  H2   single    0.930  0.020  1.080
 JWA  C04  H3   single    0.930  0.020  1.080
 JWA  C11  H4   single    0.970  0.020  1.090
 JWA  C11  H5   single    0.970  0.020  1.090
 JWA  C11  H6   single    0.970  0.020  1.090
 JWA  N12  H7   single    0.890  0.020  1.040
 JWA  C13  H8   single    0.970  0.020  1.090
 JWA  C14  H9   single    0.970  0.020  1.090
 JWA  C14  H10  single    0.970  0.020  1.090
 JWA  C15  H11  single    0.970  0.020  1.090
 JWA  C15  H12  single    0.970  0.020  1.090
 JWA  C16  H13  single    0.970  0.020  1.090
 JWA  C16  H14  single    0.970  0.020  1.090
 JWA  C17  H15  single    0.970  0.020  1.090
 JWA  C17  H16  single    0.970  0.020  1.090
 JWA  C22  H17  single    0.970  0.020  1.090
 JWA  C22  H18  single    0.970  0.020  1.090
 JWA  C22  H19  single    0.970  0.020  1.090
 JWA  C23  H20  single    0.970  0.020  1.090
 JWA  C23  H21  single    0.970  0.020  1.090
 JWA  N24  H22  single    0.860  0.020  1.020
 JWA  C27  H23  single    0.970  0.020  1.090
 JWA  C27  H24  single    0.970  0.020  1.090
 JWA  C27  H25  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
 JWA  H1   C01  C06  119.83  3.000
 JWA  H1   C01  C02  119.47  3.000
 JWA  C06  C01  C02  120.69  3.000
 JWA  C07  C02  C03  121.28  3.000
 JWA  C03  C02  C01  118.16  3.000
 JWA  C07  C02  C01  120.55  3.000
 JWA  H2   C03  C04  119.67  3.000
 JWA  H2   C03  C02  119.75  3.000
 JWA  C04  C03  C02  120.57  3.000
 JWA  H3   C04  C05  118.67  3.000
 JWA  H3   C04  C03  119.03  3.000
 JWA  C05  C04  C03  122.30  3.000
 JWA  C11  C05  C06  124.55  3.000
 JWA  C11  C05  C04  119.03  3.000
 JWA  C06  C05  C04  116.42  3.000
 JWA  S08  C06  C05  121.40  3.000
 JWA  S08  C06  C01  116.75  3.000
 JWA  C05  C06  C01  121.85  3.000
 JWA  C21  C07  C18  103.30  3.000
 JWA  C21  C07  C02  127.69  3.000
 JWA  C18  C07  C02  129.00  3.000
 JWA  N12  S08  O10  106.23  3.000
 JWA  O10  S08  O09  119.01  3.000
 JWA  N12  S08  O09  107.16  3.000
 JWA  O09  S08  C06  106.98  3.000
 JWA  O10  S08  C06  108.88  3.000
 JWA  N12  S08  C06  108.18  3.000
 JWA  H6   C11  H5   108.03  3.000
 JWA  H6   C11  H4   106.76  3.000
 JWA  H5   C11  H4   107.67  3.000
 JWA  H6   C11  C05  109.97  3.000
 JWA  H5   C11  C05  112.36  3.000
 JWA  H4   C11  C05  111.81  3.000
 JWA  H7   N12  C13  115.69  3.000
 JWA  H7   N12  S08  113.37  3.000
 JWA  C13  N12  S08  121.68  3.000
 JWA  H8   C13  C17  109.24  3.000
 JWA  H8   C13  C14  109.30  3.000
 JWA  C17  C13  C14  103.38  3.000
 JWA  H8   C13  N12  107.52  3.000
 JWA  C14  C13  N12  111.00  3.000
 JWA  C17  C13  N12  116.24  3.000
 JWA  H10  C14  H9   107.05  3.000
 JWA  H10  C14  C15  110.36  3.000
 JWA  H9   C14  C15  113.43  3.000
 JWA  H10  C14  C13  108.77  3.000
 JWA  H9   C14  C13  112.04  3.000
 JWA  C15  C14  C13  105.15  3.000
 JWA  H12  C15  H11  106.65  3.000
 JWA  H12  C15  C16  111.13  3.000
 JWA  H11  C15  C16  110.97  3.000
 JWA  H12  C15  C14  110.47  3.000
 JWA  H11  C15  C14  111.68  3.000
 JWA  C16  C15  C14  106.02  3.000
 JWA  H14  C16  H13  106.84  3.000
 JWA  H14  C16  C17  112.58  3.000
 JWA  H13  C16  C17  109.43  3.000
 JWA  H14  C16  C15  112.69  3.000
 JWA  H13  C16  C15  110.15  3.000
 JWA  C17  C16  C15  105.15  3.000
 JWA  H16  C17  H15  107.82  3.000
 JWA  H16  C17  C16  113.10  3.000
 JWA  H15  C17  C16  110.60  3.000
 JWA  H16  C17  C13  113.52  3.000
 JWA  H15  C17  C13  109.21  3.000
 JWA  C16  C17  C13  102.51  3.000
 JWA  C23  C18  O19  117.10  3.000
 JWA  O19  C18  C07  109.48  3.000
 JWA  C23  C18  C07  133.32  3.000
 JWA  N20  O19  C18  109.87  3.000
 JWA  C21  N20  O19  106.49  3.000
 JWA  C22  C21  N20  120.97  3.000
 JWA  C22  C21  C07  128.17  3.000
 JWA  N20  C21  C07  110.85  3.000
 JWA  H19  C22  H18  108.59  3.000
 JWA  H19  C22  H17  107.63  3.000
 JWA  H18  C22  H17  107.83  3.000
 JWA  H19  C22  C21  110.86  3.000
 JWA  H18  C22  C21  110.68  3.000
 JWA  H17  C22  C21  111.13  3.000
 JWA  H21  C23  H20  106.57  3.000
 JWA  H21  C23  N24  111.20  3.000
 JWA  H20  C23  N24  107.41  3.000
 JWA  H21  C23  C18  109.19  3.000
 JWA  H20  C23  C18  109.06  3.000
 JWA  N24  C23  C18  113.15  3.000
 JWA  H22  N24  C25  119.80  3.000
 JWA  H22  N24  C23  118.05  3.000
 JWA  C25  N24  C23  122.14  3.000
 JWA  C27  C25  O26  122.14  3.000
 JWA  C27  C25  N24  115.85  3.000
 JWA  O26  C25  N24  122.00  3.000
 JWA  H25  C27  H24  107.35  3.000
 JWA  H25  C27  H23  108.68  3.000
 JWA  H24  C27  H23  108.42  3.000
 JWA  H25  C27  C25  109.41  3.000
 JWA  H24  C27  C25  109.12  3.000
 JWA  H23  C27  C25  113.68  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
 JWA  CONST_03  C04  C03  C02  C01     0.00   0.0  0
 JWA  CONST_04  C04  C05  C06  C01     0.00   0.0  0
 JWA  CONST_05  O19  C18  C07  C02   180.00   0.0  0
 JWA  CONST_06  N20  C21  C07  C02   180.00   0.0  0
 JWA  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 JWA  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 JWA  CONST_11  C06  C01  C02  C03     0.00   0.0  0
 JWA  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 JWA  CONST_13  C07  C02  C03  C04   180.00   0.0  0
 JWA  CONST_14  C07  C02  C01  C06   180.00   0.0  0
 JWA  CONST_15  N20  O19  C18  C07     0.00   0.0  0
 JWA  CONST_16  O19  N20  C21  C07     0.00   0.0  0
 JWA  CONST_17  C21  N20  O19  C18     0.00   0.0  0
 JWA  CONST_18  N20  C21  C07  C18     0.00   0.0  0
 JWA  CONST_19  C21  C07  C18  O19     0.00   0.0  0
 JWA  CONST_20  C11  C05  C06  C01   180.00   0.0  0
 JWA  CONST_21  C23  C18  C07  C02     0.00   0.0  0
 JWA  CONST_22  C22  C21  C07  C02     0.00   0.0  0
 JWA  CONST_23  S08  C06  C01  C02   180.00   0.0  0
 JWA  CONST_24  C11  C05  C04  C03   180.00   0.0  0
 JWA  CONST_25  S08  C06  C05  C04   180.00   0.0  0
 JWA  CONST_26  C22  C21  C07  C18   180.00   0.0  0
 JWA  CONST_27  C22  C21  N20  O19   180.00   0.0  0
 JWA  CONST_28  C23  C18  O19  N20   180.00   0.0  0
 JWA  CONST_29  C23  C18  C07  C21   180.00   0.0  0
 JWA  CONST_30  H2   C03  C02  C01   180.00   0.0  0
 JWA  CONST_31  H3   C04  C03  C02   180.00   0.0  0
 JWA  CONST_32  H1   C01  C02  C03   180.00   0.0  0
 JWA  CONST_33  O26  C25  N24  C23     0.00   0.0  0
 JWA  CONST_34  C27  C25  N24  C23   180.00   0.0  0
 JWA  CONST_35  H22  N24  C25  O26   180.00   0.0  0
 JWA  Var_01    C15  C16  C17  C13    35.77  30.0  1
 JWA  Var_02    C16  C15  C14  C13   -10.73  30.0  1
 JWA  Var_03    C17  C16  C15  C14   -15.55  30.0  1
 JWA  Var_04    N12  S08  C06  C01  -114.97  30.0  2
 JWA  Var_05    C13  N12  S08  C06    58.91  30.0  2
 JWA  Var_06    N24  C23  C18  C07   135.30  30.0  1
 JWA  Var_07    H4   C11  C05  C04   115.88  30.0  2
 JWA  Var_08    H17  C22  C21  C07    75.71  30.0  2
 JWA  Var_09    C25  N24  C23  C18   -68.08  30.0  1
 JWA  Var_10    H23  C27  C25  N24    -6.51  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
 JWA  chir_01  C13  C17  C14  N12  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
 JWA  plan-1  C02  0.020
 JWA  plan-1  C07  0.020
 JWA  plan-1  C18  0.020
 JWA  plan-1  O19  0.020
 JWA  plan-1  N20  0.020
 JWA  plan-1  C21  0.020
 JWA  plan-1  C22  0.020
 JWA  plan-1  C23  0.020
 JWA  plan-2  C01  0.020
 JWA  plan-2  C02  0.020
 JWA  plan-2  C03  0.020
 JWA  plan-2  C04  0.020
 JWA  plan-2  C05  0.020
 JWA  plan-2  C06  0.020
 JWA  plan-2  C07  0.020
 JWA  plan-2  S08  0.020
 JWA  plan-2  C11  0.020
 JWA  plan-2  H1   0.020
 JWA  plan-2  H2   0.020
 JWA  plan-2  H3   0.020
 JWA  plan-3  C23  0.020
 JWA  plan-3  N24  0.020
 JWA  plan-3  C25  0.020
 JWA  plan-3  O26  0.020
 JWA  plan-3  C27  0.020
 JWA  plan-3  H22  0.020

