# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:24:00 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(NC(=O)CS)cc1
#
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
 9NB  9NB  ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide  ligand  25  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9NB
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
 9NB  SAD  S  S2    0  -0.216   5.1504   0.3279  -0.3529
 9NB  CAI  C  CH2   0  -0.697   3.7686  -0.8383  -0.2210
 9NB  CAL  C  C     0   0.569   2.4774  -0.0502  -0.2647
 9NB  OAC  O  O     0  -0.447   2.4606   1.1480  -0.4570
 9NB  NAJ  N  NH1   0  -0.741   1.3754  -0.8213  -0.0720
 9NB  CAM  C  CR6   0   0.388   0.0336  -0.4535  -0.0492
 9NB  CAE  C  CR16  0  -0.302  -0.4333   0.8499  -0.2469
 9NB  CAG  C  CR16  0  -0.253  -1.7917   1.1028  -0.1985
 9NB  CAN  C  CR6   0  -0.045  -2.7217   0.0911   0.0388
 9NB  CAK  C  C     0   0.365  -4.1691   0.4170   0.0799
 9NB  OAB  O  O     0  -0.403  -4.5499   1.5629  -0.0568
 9NB  CAA  C  CH3   0  -0.802  -5.1444  -0.7092   0.2934
 9NB  CAH  C  CR16  0  -0.273  -2.2437  -1.2055   0.2316
 9NB  CAF  C  CR16  0  -0.332  -0.8912  -1.4747   0.1898
 9NB  H1   H  HSH1  0   0.226   6.1105  -0.5962  -0.2358
 9NB  H2   H  HCH2  0   0.316   3.7876  -1.5536  -1.0458
 9NB  H3   H  HCH2  0   0.312   3.8284  -1.4062   0.7087
 9NB  H4   H  HNH1  0   0.427   1.5458  -1.8043   0.0853
 9NB  H5   H  HCR6  0   0.288   0.2474   1.6631  -0.4343
 9NB  H6   H  HCR6  0   0.266  -2.1333   2.1176  -0.3537
 9NB  H7   H  HCH3  0   0.269  -6.1654  -0.3373   0.2536
 9NB  H8   H  HCH3  0   0.267  -5.0184  -1.4842  -0.4638
 9NB  H9   H  HCH3  0   0.269  -4.9832  -1.1825   1.2638
 9NB  H10  H  HCR6  0   0.269  -2.9234  -2.0261   0.4178
 9NB  H11  H  HCR6  0   0.279  -0.5443  -2.4888   0.3470

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
 9NB  CAA  CAK  single    1.505  0.020  1.505
 9NB  CAK  OAB  double    1.215  0.020  1.215
 9NB  CAK  CAN  single    1.484  0.020  1.484
 9NB  CAG  CAN  aromatic  1.394  0.020  1.394
 9NB  CAG  CAE  aromatic  1.383  0.020  1.383
 9NB  CAN  CAH  aromatic  1.395  0.020  1.395
 9NB  CAE  CAM  aromatic  1.399  0.020  1.399
 9NB  CAH  CAF  aromatic  1.380  0.020  1.380
 9NB  CAM  CAF  aromatic  1.398  0.020  1.398
 9NB  CAM  NAJ  single    1.391  0.020  1.391
 9NB  NAJ  CAL  single    1.359  0.020  1.359
 9NB  SAD  CAI  single    1.813  0.020  1.813
 9NB  CAL  OAC  double    1.214  0.020  1.214
 9NB  CAL  CAI  single    1.513  0.020  1.513
 9NB  SAD  H1   single    1.200  0.020  1.300
 9NB  CAI  H2   single    0.970  0.020  1.090
 9NB  CAI  H3   single    0.970  0.020  1.090
 9NB  NAJ  H4   single    0.860  0.020  1.020
 9NB  CAE  H5   single    0.930  0.020  1.080
 9NB  CAG  H6   single    0.930  0.020  1.080
 9NB  CAA  H7   single    0.970  0.020  1.090
 9NB  CAA  H8   single    0.970  0.020  1.090
 9NB  CAA  H9   single    0.970  0.020  1.090
 9NB  CAH  H10  single    0.930  0.020  1.080
 9NB  CAF  H11  single    0.930  0.020  1.080

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
 9NB  H1   SAD  CAI   95.52  3.000
 9NB  H3   CAI  H2   107.56  3.000
 9NB  H3   CAI  CAL  110.02  3.000
 9NB  H2   CAI  CAL  109.52  3.000
 9NB  H3   CAI  SAD  110.80  3.000
 9NB  H2   CAI  SAD  110.68  3.000
 9NB  CAL  CAI  SAD  108.25  3.000
 9NB  NAJ  CAL  OAC  124.85  3.000
 9NB  OAC  CAL  CAI  122.04  3.000
 9NB  NAJ  CAL  CAI  113.10  3.000
 9NB  H4   NAJ  CAM  114.67  3.000
 9NB  H4   NAJ  CAL  115.95  3.000
 9NB  CAM  NAJ  CAL  129.38  3.000
 9NB  CAF  CAM  CAE  118.95  3.000
 9NB  CAF  CAM  NAJ  116.58  3.000
 9NB  CAE  CAM  NAJ  124.47  3.000
 9NB  H5   CAE  CAG  119.28  3.000
 9NB  H5   CAE  CAM  121.15  3.000
 9NB  CAG  CAE  CAM  119.57  3.000
 9NB  H6   CAG  CAN  119.62  3.000
 9NB  H6   CAG  CAE  118.47  3.000
 9NB  CAN  CAG  CAE  121.91  3.000
 9NB  CAH  CAN  CAK  122.30  3.000
 9NB  CAH  CAN  CAG  117.98  3.000
 9NB  CAK  CAN  CAG  119.72  3.000
 9NB  CAA  CAK  OAB  121.23  3.000
 9NB  OAB  CAK  CAN  120.63  3.000
 9NB  CAA  CAK  CAN  118.14  3.000
 9NB  H9   CAA  H8   106.98  3.000
 9NB  H9   CAA  H7   108.63  3.000
 9NB  H8   CAA  H7   109.02  3.000
 9NB  H9   CAA  CAK  110.79  3.000
 9NB  H8   CAA  CAK  111.00  3.000
 9NB  H7   CAA  CAK  110.32  3.000
 9NB  H10  CAH  CAF  118.24  3.000
 9NB  H10  CAH  CAN  120.90  3.000
 9NB  CAF  CAH  CAN  120.86  3.000
 9NB  H11  CAF  CAH  119.49  3.000
 9NB  H11  CAF  CAM  119.78  3.000
 9NB  CAH  CAF  CAM  120.73  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
 9NB  CONST_01  CAN  CAG  CAE  CAM     0.00   0.0  0
 9NB  CONST_02  CAN  CAH  CAF  CAM     0.00   0.0  0
 9NB  CONST_03  CAH  CAN  CAG  CAE     0.00   0.0  0
 9NB  CONST_04  CAH  CAF  CAM  CAE     0.00   0.0  0
 9NB  CONST_05  CAF  CAH  CAN  CAG     0.00   0.0  0
 9NB  CONST_06  CAF  CAM  CAE  CAG     0.00   0.0  0
 9NB  CONST_07  CAG  CAE  CAM  NAJ   180.00   0.0  0
 9NB  CONST_08  CAH  CAF  CAM  NAJ   180.00   0.0  0
 9NB  CONST_09  CAK  CAN  CAG  CAE   180.00   0.0  0
 9NB  CONST_10  CAF  CAH  CAN  CAK   180.00   0.0  0
 9NB  CONST_11  H6   CAG  CAE  CAM   180.00   0.0  0
 9NB  CONST_12  H10  CAH  CAF  CAM   180.00   0.0  0
 9NB  CONST_13  H11  CAF  CAM  CAE   180.00   0.0  0
 9NB  CONST_14  H5   CAE  CAG  CAN   180.00   0.0  0
 9NB  CONST_15  CAE  CAM  NAJ  CAL     0.00   0.0  0
 9NB  CONST_16  CAF  CAM  NAJ  CAL   180.00   0.0  0
 9NB  CONST_17  H4   NAJ  CAM  CAE   180.00   0.0  0
 9NB  CONST_18  CAM  NAJ  CAL  CAI   180.00   0.0  0
 9NB  CONST_19  CAM  NAJ  CAL  OAC     0.00   0.0  0
 9NB  Var_01    CAA  CAK  CAN  CAG   178.02  30.0  2
 9NB  Var_02    H7   CAA  CAK  CAN  -177.26  30.0  3
 9NB  Var_03    NAJ  CAL  CAI  SAD  -175.36  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
 9NB  plan-1  NAJ  0.020
 9NB  plan-1  CAM  0.020
 9NB  plan-1  CAE  0.020
 9NB  plan-1  CAG  0.020
 9NB  plan-1  CAN  0.020
 9NB  plan-1  CAK  0.020
 9NB  plan-1  CAH  0.020
 9NB  plan-1  CAF  0.020
 9NB  plan-1  H5   0.020
 9NB  plan-1  H6   0.020
 9NB  plan-1  H10  0.020
 9NB  plan-1  H11  0.020
 9NB  plan-2  CAI  0.020
 9NB  plan-2  CAL  0.020
 9NB  plan-2  OAC  0.020
 9NB  plan-2  NAJ  0.020
 9NB  plan-2  CAM  0.020
 9NB  plan-2  H4   0.020
 9NB  plan-3  CAN  0.020
 9NB  plan-3  CAK  0.020
 9NB  plan-3  OAB  0.020
 9NB  plan-3  CAA  0.020

