# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:22:03 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=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
 EWY  EWY  3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide  ligand  35  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EWY
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
 EWY  O20  O  O     0  -0.481  -7.2119  -1.2205   0.0240
 EWY  C18  C  CR6   0   0.551  -6.2084  -0.5263   0.0057
 EWY  C22  C  CR16  0  -0.489  -6.1479   0.9066  -0.0123
 EWY  C17  C  CR6   0   0.290  -4.9484   1.5476  -0.0300
 EWY  C21  C  CH3   0  -0.712  -4.8425   3.0350  -0.0467
 EWY  N16  N  N     0  -0.457  -3.7557   0.8805  -0.0331
 EWY  N19  N  NR16  0  -0.689  -4.9468  -1.1180   0.0013
 EWY  C15  C  CR6   0   0.366  -3.7975  -0.4090  -0.0172
 EWY  S14  S  S2    0   0.108  -2.3444  -1.3839  -0.0160
 EWY  C13  C  CH2   0  -0.705  -1.1008  -0.0741  -0.0375
 EWY  C11  C  C     0   0.399   0.2536  -0.7340  -0.0121
 EWY  O12  O  O     0  -0.373   0.3526  -1.9395   0.0169
 EWY  C2   C  CR6   0   0.017   1.4506   0.1457  -0.0218
 EWY  C3   C  CR16  0  -0.251   2.7106  -0.4525   0.0249
 EWY  C4   C  CR6   0  -0.187   3.8360   0.3464   0.0169
 EWY  S7   S  S     0   1.366   5.4445  -0.3979   0.0945
 EWY  O9   O  OS    0  -0.645   5.2644  -1.8070   0.4123
 EWY  N10  N  NC2   0  -0.886   5.9784  -0.1447  -1.4448
 EWY  O8   O  OS    0  -0.661   6.2997   0.4080   0.9529
 EWY  C5   C  CR16  0  -0.207   3.7448   1.7338  -0.0330
 EWY  C6   C  CR16  0  -0.227   2.4940   2.3224  -0.0780
 EWY  C1   C  CR16  0  -0.270   1.3521   1.5335  -0.0724
 EWY  H1   H  HCR6  0   0.276  -7.0757   1.4612  -0.0107
 EWY  H3   H  HCH3  0   0.260  -4.2863   3.3828   0.8250
 EWY  H4   H  HCH3  0   0.259  -4.2935   3.3642  -0.9301
 EWY  H5   H  HCH3  0   0.251  -5.8208   3.5099  -0.0475
 EWY  H6   H  HCH2  0   0.331  -1.2143   0.5405  -0.9321
 EWY  H7   H  HCH2  0   0.332  -1.2271   0.5806   0.8263
 EWY  H8   H  HCR6  0   0.292   2.7966  -1.5298   0.0672
 EWY  H9   H  HNC2  0   0.423   6.9918  -0.1888  -1.5013
 EWY  H10  H  HNC2  0   0.419   5.5594  -0.7773  -2.1190
 EWY  H11  H  HCR6  0   0.298   4.6324   2.3521  -0.0365
 EWY  H12  H  HCR6  0   0.287   2.4057   3.3989  -0.1151
 EWY  H13  H  HCR6  0   0.284   0.3877   2.0227  -0.1087
 EWY  H2   H  HNR6  0   0.431  -4.9194  -2.1311   0.0142

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
 EWY  O20  C18  double    1.220  0.020  1.220
 EWY  C18  C22  single    1.434  0.020  1.434
 EWY  C18  N19  single    1.394  0.020  1.394
 EWY  C22  C17  double    1.360  0.020  1.360
 EWY  N19  C15  single    1.351  0.020  1.351
 EWY  C17  C21  single    1.491  0.020  1.491
 EWY  C17  N16  single    1.367  0.020  1.367
 EWY  C15  N16  double    1.290  0.020  1.290
 EWY  C15  S14  single    1.750  0.020  1.750
 EWY  S14  C13  single    1.806  0.020  1.806
 EWY  C13  C11  single    1.507  0.020  1.507
 EWY  O12  C11  double    1.210  0.020  1.210
 EWY  C11  C2   single    1.486  0.020  1.486
 EWY  C2   C1   aromatic  1.392  0.020  1.392
 EWY  C2   C3   aromatic  1.396  0.020  1.396
 EWY  C1   C6   aromatic  1.388  0.020  1.388
 EWY  C6   C5   aromatic  1.383  0.020  1.383
 EWY  C3   C4   aromatic  1.380  0.020  1.380
 EWY  C4   C5   aromatic  1.391  0.020  1.391
 EWY  C4   S7   single    1.774  0.020  1.774
 EWY  N10  S7   single    1.649  0.020  1.649
 EWY  O9   S7   double    1.456  0.020  1.456
 EWY  S7   O8   double    1.455  0.020  1.455
 EWY  C22  H1   single    0.930  0.020  1.080
 EWY  C21  H3   single    0.970  0.020  1.090
 EWY  C21  H4   single    0.970  0.020  1.090
 EWY  C21  H5   single    0.970  0.020  1.090
 EWY  C13  H6   single    0.970  0.020  1.090
 EWY  C13  H7   single    0.970  0.020  1.090
 EWY  C3   H8   single    0.930  0.020  1.080
 EWY  N10  H9   single    0.890  0.020  1.040
 EWY  N10  H10  single    0.890  0.020  1.040
 EWY  C5   H11  single    0.930  0.020  1.080
 EWY  C6   H12  single    0.930  0.020  1.080
 EWY  C1   H13  single    0.930  0.020  1.080
 EWY  N19  H2   single    0.860  0.020  1.020

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
 EWY  N19  C18  C22  112.70  3.000
 EWY  N19  C18  O20  120.20  3.000
 EWY  C22  C18  O20  127.10  3.000
 EWY  H1   C22  C17  121.01  3.000
 EWY  H1   C22  C18  118.44  3.000
 EWY  C17  C22  C18  120.55  3.000
 EWY  N16  C17  C21  115.15  3.000
 EWY  N16  C17  C22  122.66  3.000
 EWY  C21  C17  C22  122.20  3.000
 EWY  H5   C21  H4   108.68  3.000
 EWY  H5   C21  H3   108.67  3.000
 EWY  H4   C21  H3   107.11  3.000
 EWY  H5   C21  C17  111.82  3.000
 EWY  H4   C21  C17  110.23  3.000
 EWY  H3   C21  C17  110.19  3.000
 EWY  C15  N16  C17  117.36  3.000
 EWY  H2   N19  C15  120.13  3.000
 EWY  H2   N19  C18  116.67  3.000
 EWY  C15  N19  C18  123.20  3.000
 EWY  S14  C15  N19  114.47  3.000
 EWY  S14  C15  N16  122.00  3.000
 EWY  N19  C15  N16  123.53  3.000
 EWY  C13  S14  C15   99.66  3.000
 EWY  H7   C13  H6   107.40  3.000
 EWY  H7   C13  C11  110.70  3.000
 EWY  H6   C13  C11  110.73  3.000
 EWY  H7   C13  S14  110.24  3.000
 EWY  H6   C13  S14  110.28  3.000
 EWY  C11  C13  S14  107.52  3.000
 EWY  C2   C11  O12  121.61  3.000
 EWY  C2   C11  C13  117.70  3.000
 EWY  O12  C11  C13  120.68  3.000
 EWY  C1   C2   C3   119.50  3.000
 EWY  C3   C2   C11  118.26  3.000
 EWY  C1   C2   C11  122.24  3.000
 EWY  H8   C3   C4   120.80  3.000
 EWY  H8   C3   C2   120.00  3.000
 EWY  C4   C3   C2   119.20  3.000
 EWY  C5   C4   S7   118.65  3.000
 EWY  S7   C4   C3   119.75  3.000
 EWY  C5   C4   C3   121.60  3.000
 EWY  O8   S7   N10  105.98  3.000
 EWY  O8   S7   O9   118.69  3.000
 EWY  N10  S7   O9   113.11  3.000
 EWY  O8   S7   C4   109.05  3.000
 EWY  O9   S7   C4   107.67  3.000
 EWY  N10  S7   C4   100.85  3.000
 EWY  H10  N10  H9   110.35  3.000
 EWY  H10  N10  S7   113.00  3.000
 EWY  H9   N10  S7   111.61  3.000
 EWY  H11  C5   C6   119.92  3.000
 EWY  H11  C5   C4   121.08  3.000
 EWY  C6   C5   C4   119.00  3.000
 EWY  H12  C6   C1   119.94  3.000
 EWY  H12  C6   C5   119.93  3.000
 EWY  C1   C6   C5   120.13  3.000
 EWY  H13  C1   C6   118.43  3.000
 EWY  H13  C1   C2   121.00  3.000
 EWY  C6   C1   C2   120.57  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
 EWY  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 EWY  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 EWY  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 EWY  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 EWY  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 EWY  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 EWY  CONST_07  N16  C15  N19  C18     0.00   0.0  0
 EWY  CONST_08  C15  N19  C18  C22     0.00   0.0  0
 EWY  CONST_09  N19  C15  N16  C17     0.00   0.0  0
 EWY  CONST_10  C6   C1   C2   C11   180.00   0.0  0
 EWY  CONST_11  C4   C3   C2   C11   180.00   0.0  0
 EWY  CONST_12  S7   C4   C3   C2    180.00   0.0  0
 EWY  CONST_13  C6   C5   C4   S7    180.00   0.0  0
 EWY  CONST_14  C15  N19  C18  O20   180.00   0.0  0
 EWY  CONST_15  S14  C15  N19  C18   180.00   0.0  0
 EWY  CONST_16  S14  C15  N16  C17   180.00   0.0  0
 EWY  CONST_17  H12  C6   C1   C2    180.00   0.0  0
 EWY  CONST_18  H13  C1   C2   C3    180.00   0.0  0
 EWY  CONST_19  H11  C5   C4   C3    180.00   0.0  0
 EWY  CONST_20  H8   C3   C4   C5    180.00   0.0  0
 EWY  CONST_21  H2   N19  C18  C22   180.00   0.0  0
 EWY  Var_01    C1   C2   C11  C13    -0.93  30.0  2
 EWY  Var_02    N10  S7   C4   C3    108.10  30.0  2
 EWY  Var_03    H3   C21  C17  C22   120.71  30.0  3
 EWY  Var_04    C11  C13  S14  C15   178.93  30.0  3
 EWY  Var_05    C2   C11  C13  S14  -179.91  30.0  3
 EWY  Var_06    H9   N10  S7   C4    158.72  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
 EWY  plan-1  O20  0.020
 EWY  plan-1  C18  0.020
 EWY  plan-1  C22  0.020
 EWY  plan-1  C17  0.020
 EWY  plan-1  C21  0.020
 EWY  plan-1  N16  0.020
 EWY  plan-1  N19  0.020
 EWY  plan-1  C15  0.020
 EWY  plan-1  S14  0.020
 EWY  plan-1  H1   0.020
 EWY  plan-1  H2   0.020
 EWY  plan-2  C11  0.020
 EWY  plan-2  C2   0.020
 EWY  plan-2  C3   0.020
 EWY  plan-2  C4   0.020
 EWY  plan-2  S7   0.020
 EWY  plan-2  C5   0.020
 EWY  plan-2  C6   0.020
 EWY  plan-2  C1   0.020
 EWY  plan-2  H8   0.020
 EWY  plan-2  H11  0.020
 EWY  plan-2  H12  0.020
 EWY  plan-2  H13  0.020
 EWY  plan-3  C13  0.020
 EWY  plan-3  C11  0.020
 EWY  plan-3  O12  0.020
 EWY  plan-3  C2   0.020

