# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 09:14:58 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 3F1  3F1  4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide  ligand  48  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F1
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
 3F1  C1    C  CH3   0  -0.741   0.5572   3.7138  -0.1912
 3F1  C2    C  CR6   0   0.113   1.2961   2.4299  -0.4223
 3F1  C3    C  CR16  0  -0.282   2.4718   2.1546   0.2800
 3F1  C4    C  CR16  0  -0.215   3.1517   0.9661   0.0953
 3F1  O5    O  OS    0  -0.676   2.7540  -2.3270  -1.9422
 3F1  C6    C  CH3   0  -0.792   2.2962  -4.5112   0.3072
 3F1  C7    C  CR16  0  -0.292   0.8260   1.4793  -1.3200
 3F1  C8    C  CR16  0  -0.212   1.4966   0.2784  -1.5154
 3F1  C9    C  CR6   0  -0.209   2.6526   0.0248  -0.8001
 3F1  S10   S  S     0   1.348   3.5496  -1.4918  -1.0377
 3F1  N11   N  N     0  -0.779   3.7407  -2.1285   0.4360
 3F1  S12   S  S3    0   0.602   2.5336  -2.9460   1.1586
 3F1  C13   C  CR6   0  -0.221   0.9908  -2.1047   0.9108
 3F1  C14   C  CR16  0  -0.184   0.0513  -2.4558  -0.0517
 3F1  C15   C  CR16  0  -0.334  -1.0733  -1.6755  -0.2207
 3F1  O16   O  OS    0  -0.688   4.8936  -1.1215  -1.4720
 3F1  C17   C  CR16  0  -0.182   0.7943  -0.9826   1.7039
 3F1  C18   C  CR16  0  -0.360  -0.3206  -0.1851   1.5229
 3F1  C19   C  CR6   0   0.414  -1.2545  -0.5192   0.5427
 3F1  O20   O  O2    0  -0.458  -2.3449   0.2068   0.2638
 3F1  C21   C  CH2   0  -0.288  -2.5461   1.4378   0.9515
 3F1  C22   C  CR6   0   0.109  -3.7285   2.1114   0.3264
 3F1  C23   C  CR16  0  -0.297  -4.9769   2.0626   0.9364
 3F1  C24   C  CR16  0  -0.241  -6.0769   2.6678   0.3417
 3F1  C25   C  CR16  0  -0.287  -3.5956   2.7714  -0.8928
 3F1  C26   C  CR16  0  -0.240  -4.6914   3.3758  -1.4903
 3F1  C27   C  CR16  0  -0.261  -5.9356   3.3244  -0.8730
 3F1  H1    H  HCH3  0   0.262   1.2160   4.5767  -0.2937
 3F1  H1A   H  HCH3  0   0.245  -0.2669   3.8338  -0.8933
 3F1  H1B   H  HCH3  0   0.250   0.1433   3.7489   0.8187
 3F1  H3    H  HCR6  0   0.256   2.8603   2.8819   0.9826
 3F1  H4    H  HCR6  0   0.271   4.0527   0.7693   0.6620
 3F1  H6    H  HCH3  0   0.318   3.2390  -5.0446   0.4056
 3F1  H6A   H  HCH3  0   0.302   1.5149  -5.0581   0.8310
 3F1  H6B   H  HCH3  0   0.304   2.0499  -4.3752  -0.7401
 3F1  H7    H  HCR6  0   0.255  -0.0829   1.6693  -1.8785
 3F1  H8    H  HCR6  0   0.272   1.1024  -0.4507  -2.2090
 3F1  H14   H  HCR6  0   0.280   0.1756  -3.3278  -0.6770
 3F1  H15   H  HCR6  0   0.277  -1.8080  -1.9404  -0.9701
 3F1  H17   H  HCR6  0   0.286   1.5197  -0.7078   2.4595
 3F1  H18   H  HCR6  0   0.293  -0.4337   0.6877   2.1495
 3F1  H21   H  HCH2  0   0.256  -2.7198   1.2553   2.0165
 3F1  H21A  H  HCH2  0   0.243  -1.6537   2.0665   0.8640
 3F1  H23   H  HCR6  0   0.257  -5.0920   1.5503   1.8840
 3F1  H24   H  HCR6  0   0.260  -7.0432   2.6237   0.8268
 3F1  H25   H  HCR6  0   0.248  -2.6281   2.8223  -1.3792
 3F1  H26   H  HCR6  0   0.260  -4.5740   3.8908  -2.4348
 3F1  H27   H  HCR6  0   0.260  -6.7909   3.7988  -1.3363

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
 3F1  C1   C2    single    1.499  0.020  1.499
 3F1  C2   C3    aromatic  1.397  0.020  1.397
 3F1  C2   C7    aromatic  1.389  0.020  1.389
 3F1  C3   C4    aromatic  1.382  0.020  1.382
 3F1  C4   C9    aromatic  1.392  0.020  1.392
 3F1  O5   S10   double    1.466  0.020  1.466
 3F1  C6   S12   single    1.797  0.020  1.797
 3F1  C7   C8    aromatic  1.389  0.020  1.389
 3F1  C8   C9    aromatic  1.383  0.020  1.383
 3F1  C9   S10   single    1.778  0.020  1.778
 3F1  S10  N11   single    1.617  0.020  1.617
 3F1  S10  O16   double    1.460  0.020  1.460
 3F1  N11  S12   double    1.627  0.020  1.627
 3F1  S12  C13   single    1.775  0.020  1.775
 3F1  C13  C14   aromatic  1.390  0.020  1.390
 3F1  C13  C17   aromatic  1.388  0.020  1.388
 3F1  C14  C15   aromatic  1.379  0.020  1.379
 3F1  C15  C19   aromatic  1.397  0.020  1.397
 3F1  C17  C18   aromatic  1.383  0.020  1.383
 3F1  C18  C19   aromatic  1.395  0.020  1.395
 3F1  C19  O20   single    1.339  0.020  1.339
 3F1  O20  C21   single    1.424  0.020  1.424
 3F1  C21  C22   single    1.498  0.020  1.498
 3F1  C22  C23   aromatic  1.390  0.020  1.390
 3F1  C22  C25   aromatic  1.393  0.020  1.393
 3F1  C23  C24   aromatic  1.389  0.020  1.389
 3F1  C24  C27   aromatic  1.388  0.020  1.388
 3F1  C25  C26   aromatic  1.387  0.020  1.387
 3F1  C26  C27   aromatic  1.390  0.020  1.390
 3F1  C1   H1    single    0.970  0.020  1.090
 3F1  C1   H1A   single    0.970  0.020  1.090
 3F1  C1   H1B   single    0.970  0.020  1.090
 3F1  C3   H3    single    0.930  0.020  1.080
 3F1  C4   H4    single    0.930  0.020  1.080
 3F1  C6   H6    single    0.970  0.020  1.090
 3F1  C6   H6A   single    0.970  0.020  1.090
 3F1  C6   H6B   single    0.970  0.020  1.090
 3F1  C7   H7    single    0.930  0.020  1.080
 3F1  C8   H8    single    0.930  0.020  1.080
 3F1  C14  H14   single    0.930  0.020  1.080
 3F1  C15  H15   single    0.930  0.020  1.080
 3F1  C17  H17   single    0.930  0.020  1.080
 3F1  C18  H18   single    0.930  0.020  1.080
 3F1  C21  H21   single    0.970  0.020  1.090
 3F1  C21  H21A  single    0.970  0.020  1.090
 3F1  C23  H23   single    0.930  0.020  1.080
 3F1  C24  H24   single    0.930  0.020  1.080
 3F1  C25  H25   single    0.930  0.020  1.080
 3F1  C26  H26   single    0.930  0.020  1.080
 3F1  C27  H27   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
 3F1  H1B   C1   H1A  107.81  3.000
 3F1  H1B   C1   H1   106.89  3.000
 3F1  H1A   C1   H1   108.02  3.000
 3F1  H1B   C1   C2   110.91  3.000
 3F1  H1A   C1   C2   111.58  3.000
 3F1  H1    C1   C2   111.44  3.000
 3F1  C7    C2   C3   118.34  3.000
 3F1  C7    C2   C1   121.25  3.000
 3F1  C3    C2   C1   120.40  3.000
 3F1  H3    C3   C4   119.19  3.000
 3F1  H3    C3   C2   119.71  3.000
 3F1  C4    C3   C2   121.10  3.000
 3F1  H4    C4   C9   120.82  3.000
 3F1  H4    C4   C3   119.74  3.000
 3F1  C9    C4   C3   119.43  3.000
 3F1  H6B   C6   H6A  111.40  3.000
 3F1  H6B   C6   H6   110.23  3.000
 3F1  H6A   C6   H6   109.42  3.000
 3F1  H6B   C6   S12  112.22  3.000
 3F1  H6A   C6   S12  107.73  3.000
 3F1  H6    C6   S12  105.65  3.000
 3F1  H7    C7   C8   118.94  3.000
 3F1  H7    C7   C2   119.79  3.000
 3F1  C8    C7   C2   121.26  3.000
 3F1  H8    C8   C9   120.87  3.000
 3F1  H8    C8   C7   119.83  3.000
 3F1  C9    C8   C7   119.30  3.000
 3F1  S10   C9   C8   120.60  3.000
 3F1  S10   C9   C4   118.82  3.000
 3F1  C8    C9   C4   120.56  3.000
 3F1  O16   S10  N11  105.20  3.000
 3F1  O16   S10  C9   106.73  3.000
 3F1  N11   S10  C9   105.89  3.000
 3F1  O16   S10  O5   117.42  3.000
 3F1  N11   S10  O5   113.72  3.000
 3F1  C9    S10  O5   107.13  3.000
 3F1  S12   N11  S10  121.00  3.000
 3F1  C13   S12  N11  110.16  3.000
 3F1  C13   S12  C6   103.41  3.000
 3F1  N11   S12  C6   108.98  3.000
 3F1  C17   C13  C14  120.28  3.000
 3F1  C17   C13  S12  115.25  3.000
 3F1  C14   C13  S12  124.37  3.000
 3F1  H14   C14  C15  118.66  3.000
 3F1  H14   C14  C13  121.80  3.000
 3F1  C15   C14  C13  119.54  3.000
 3F1  H15   C15  C19  119.52  3.000
 3F1  H15   C15  C14  119.99  3.000
 3F1  C19   C15  C14  120.46  3.000
 3F1  H17   C17  C18  119.02  3.000
 3F1  H17   C17  C13  120.60  3.000
 3F1  C18   C17  C13  120.37  3.000
 3F1  H18   C18  C19  122.08  3.000
 3F1  H18   C18  C17  118.33  3.000
 3F1  C19   C18  C17  119.59  3.000
 3F1  O20   C19  C18  124.17  3.000
 3F1  O20   C19  C15  116.13  3.000
 3F1  C18   C19  C15  119.70  3.000
 3F1  C21   O20  C19  118.88  3.000
 3F1  H21A  C21  H21  107.63  3.000
 3F1  H21A  C21  C22  110.60  3.000
 3F1  H21   C21  C22  110.85  3.000
 3F1  H21A  C21  O20  110.03  3.000
 3F1  H21   C21  O20  110.37  3.000
 3F1  C22   C21  O20  107.38  3.000
 3F1  C25   C22  C23  119.10  3.000
 3F1  C25   C22  C21  120.21  3.000
 3F1  C23   C22  C21  120.67  3.000
 3F1  H23   C23  C24  119.76  3.000
 3F1  H23   C23  C22  119.72  3.000
 3F1  C24   C23  C22  120.52  3.000
 3F1  H24   C24  C27  120.17  3.000
 3F1  H24   C24  C23  119.83  3.000
 3F1  C27   C24  C23  120.01  3.000
 3F1  H25   C25  C26  119.43  3.000
 3F1  H25   C25  C22  120.01  3.000
 3F1  C26   C25  C22  120.55  3.000
 3F1  H26   C26  C27  120.16  3.000
 3F1  H26   C26  C25  119.85  3.000
 3F1  C27   C26  C25  119.99  3.000
 3F1  H27   C27  C26  120.07  3.000
 3F1  H27   C27  C24  120.10  3.000
 3F1  C26   C27  C24  119.82  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
 3F1  CONST_01  C9   C4   C3   C2     0.00   0.0  0
 3F1  CONST_02  C9   C8   C7   C2     0.00   0.0  0
 3F1  CONST_03  C8   C7   C2   C3     0.00   0.0  0
 3F1  CONST_04  C8   C9   C4   C3     0.00   0.0  0
 3F1  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 3F1  CONST_06  C7   C8   C9   C4     0.00   0.0  0
 3F1  CONST_07  C19  C15  C14  C13    0.00   0.0  0
 3F1  CONST_08  C19  C18  C17  C13    0.00   0.0  0
 3F1  CONST_09  C18  C17  C13  C14    0.00   0.0  0
 3F1  CONST_10  C18  C19  C15  C14    0.00   0.0  0
 3F1  CONST_11  C17  C13  C14  C15    0.00   0.0  0
 3F1  CONST_12  C17  C18  C19  C15    0.00   0.0  0
 3F1  CONST_13  C27  C24  C23  C22    0.00   0.0  0
 3F1  CONST_14  C27  C26  C25  C22    0.00   0.0  0
 3F1  CONST_15  C26  C25  C22  C23    0.00   0.0  0
 3F1  CONST_16  C26  C27  C24  C23    0.00   0.0  0
 3F1  CONST_17  C25  C22  C23  C24    0.00   0.0  0
 3F1  CONST_18  C25  C26  C27  C24    0.00   0.0  0
 3F1  CONST_19  C4   C3   C2   C1   180.00   0.0  0
 3F1  CONST_20  C8   C7   C2   C1   180.00   0.0  0
 3F1  CONST_21  S10  C9   C4   C3   180.00   0.0  0
 3F1  CONST_22  S10  C9   C8   C7   180.00   0.0  0
 3F1  CONST_23  C15  C14  C13  S12  180.00   0.0  0
 3F1  CONST_24  C18  C17  C13  S12  180.00   0.0  0
 3F1  CONST_25  O20  C19  C15  C14  180.00   0.0  0
 3F1  CONST_26  O20  C19  C18  C17  180.00   0.0  0
 3F1  CONST_27  C24  C23  C22  C21  180.00   0.0  0
 3F1  CONST_28  C26  C25  C22  C21  180.00   0.0  0
 3F1  CONST_29  H4   C4   C3   C2   180.00   0.0  0
 3F1  CONST_30  H8   C8   C7   C2   180.00   0.0  0
 3F1  CONST_31  H7   C7   C2   C3   180.00   0.0  0
 3F1  CONST_32  H3   C3   C2   C7   180.00   0.0  0
 3F1  CONST_33  H15  C15  C14  C13  180.00   0.0  0
 3F1  CONST_34  H18  C18  C17  C13  180.00   0.0  0
 3F1  CONST_35  H17  C17  C13  C14  180.00   0.0  0
 3F1  CONST_36  H14  C14  C13  C17  180.00   0.0  0
 3F1  CONST_37  H24  C24  C23  C22  180.00   0.0  0
 3F1  CONST_38  H26  C26  C25  C22  180.00   0.0  0
 3F1  CONST_39  H25  C25  C22  C23  180.00   0.0  0
 3F1  CONST_40  H27  C27  C24  C23  180.00   0.0  0
 3F1  CONST_41  H23  C23  C22  C25  180.00   0.0  0
 3F1  Var_01    O5   S10  C9   C4   175.77  30.0  2
 3F1  Var_02    C14  C13  S12  C6   -16.96  30.0  2
 3F1  Var_03    C22  C21  O20  C19  172.92  30.0  3
 3F1  Var_04    C23  C22  C21  O20  100.95  30.0  2
 3F1  Var_05    H1   C1   C2   C3    52.37  30.0  2
 3F1  Var_06    C13  S12  N11  S10  -42.39   0.0  2
 3F1  Var_07    H6   C6   S12  C13  177.98  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
 3F1  plan-1  C1   0.020
 3F1  plan-1  C2   0.020
 3F1  plan-1  C3   0.020
 3F1  plan-1  C4   0.020
 3F1  plan-1  C7   0.020
 3F1  plan-1  C8   0.020
 3F1  plan-1  C9   0.020
 3F1  plan-1  S10  0.020
 3F1  plan-1  H3   0.020
 3F1  plan-1  H4   0.020
 3F1  plan-1  H7   0.020
 3F1  plan-1  H8   0.020
 3F1  plan-2  S12  0.020
 3F1  plan-2  C13  0.020
 3F1  plan-2  C14  0.020
 3F1  plan-2  C15  0.020
 3F1  plan-2  C17  0.020
 3F1  plan-2  C18  0.020
 3F1  plan-2  C19  0.020
 3F1  plan-2  O20  0.020
 3F1  plan-2  H14  0.020
 3F1  plan-2  H15  0.020
 3F1  plan-2  H17  0.020
 3F1  plan-2  H18  0.020
 3F1  plan-3  C21  0.020
 3F1  plan-3  C22  0.020
 3F1  plan-3  C23  0.020
 3F1  plan-3  C24  0.020
 3F1  plan-3  C25  0.020
 3F1  plan-3  C26  0.020
 3F1  plan-3  C27  0.020
 3F1  plan-3  H23  0.020
 3F1  plan-3  H24  0.020
 3F1  plan-3  H25  0.020
 3F1  plan-3  H26  0.020
 3F1  plan-3  H27  0.020
 3F1  plan-4  C6   0.020
 3F1  plan-4  S10  0.020
 3F1  plan-4  N11  0.020
 3F1  plan-4  S12  0.020
 3F1  plan-4  C13  0.020

