# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:31:12 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=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
 5MS  5MS  N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide  ligand  43  25  .  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_5MS
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
 5MS  C     C  CR6   0   0.070   3.5642  -1.7205   0.0044
 5MS  C1    C  CR16  0  -0.298   2.4772  -2.5470   0.2570
 5MS  C2    C  CR16  0  -0.300   1.1659  -2.0954   0.2487
 5MS  C3    C  CR6   0   0.366   0.9037  -0.7575  -0.0452
 5MS  C4    C  CR16  0  -0.373   1.9798   0.0859  -0.3315
 5MS  C5    C  CR6   0   0.251   3.2837  -0.3815  -0.2926
 5MS  N     N  NH1   0  -0.785  -0.3606  -0.1739  -0.0908
 5MS  C6    C  CR6   0   0.595  -1.6003  -0.7064   0.0525
 5MS  C7    C  CR16  0  -0.473  -2.7137   0.1457  -0.0569
 5MS  C8    C  CR6   0   0.302  -3.9656  -0.4129   0.0855
 5MS  N9    N  N     0  -0.462  -4.1053  -1.7294   0.3249
 5MS  C10   C  CR16  0   0.071  -3.0013  -2.4355   0.4116
 5MS  N11   N  N     0  -0.474  -1.7541  -2.0053   0.2897
 5MS  C12   C  CR6   0   0.055  -5.2125   0.3780  -0.0139
 5MS  C13   C  CR16  0  -0.276  -6.4474  -0.2558   0.1393
 5MS  C14   C  CR16  0  -0.236  -7.6296   0.4627   0.0503
 5MS  C15   C  CR16  0  -0.259  -7.6012   1.8289  -0.1951
 5MS  C16   C  CR16  0  -0.234  -6.3792   2.4705  -0.3490
 5MS  C17   C  CR16  0  -0.332  -5.1971   1.7527  -0.2599
 5MS  C18   C  CH3   0  -0.750   4.9665  -2.2509   0.0452
 5MS  N19   N  NC1   0  -0.828   4.3375   0.5134  -0.6083
 5MS  S     S  S     0   1.321   4.7489   1.7582   0.4139
 5MS  C20   C  CH3   0  -0.801   5.3229   1.0078   1.9194
 5MS  O     O  OS    0  -0.664   5.8656   2.4305  -0.2284
 5MS  O21   O  OS    0  -0.653   3.5380   2.5021   0.7141
 5MS  H1    H  HCR6  0   0.256   2.6568  -3.5916   0.4807
 5MS  H2    H  HCR6  0   0.288   0.3631  -2.7811   0.4599
 5MS  H4    H  HCR6  0   0.276   1.7975   1.1169  -0.6055
 5MS  HN    H  HNH1  0   0.420  -0.3523   0.8179  -0.2731
 5MS  H7    H  HCR6  0   0.284  -2.5678   1.1996  -0.2471
 5MS  H10   H  HCR6  0   0.256  -3.1182  -3.4969   0.6053
 5MS  H13   H  HCR6  0   0.259  -6.4792  -1.3197   0.3280
 5MS  H14   H  HCR6  0   0.260  -8.5758  -0.0477   0.1737
 5MS  H15   H  HCR6  0   0.262  -8.5234   2.3906  -0.2676
 5MS  H16   H  HCR6  0   0.263  -6.3441   3.5351  -0.5389
 5MS  H17   H  HCR6  0   0.256  -4.2641   2.2852  -0.3874
 5MS  H18   H  HCH3  0   0.250   5.4967  -2.1111  -0.8995
 5MS  H18A  H  HCH3  0   0.250   5.5642  -1.7719   0.8231
 5MS  H18B  H  HCH3  0   0.264   4.9651  -3.3193   0.2536
 5MS  HN19  H  HNC1  0   0.422   5.1590   0.0865  -1.0227
 5MS  H20   H  HCH3  0   0.295   6.2122   0.4191   1.7079
 5MS  H20A  H  HCH3  0   0.315   5.5639   1.8080   2.6176
 5MS  H20B  H  HCH3  0   0.292   4.5386   0.3804   2.3383

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
 5MS  C    C1    aromatic  1.389  0.020  1.389
 5MS  C    C5    aromatic  1.400  0.020  1.400
 5MS  C    C18   single    1.500  0.020  1.500
 5MS  C1   C2    aromatic  1.387  0.020  1.387
 5MS  C2   C3    aromatic  1.395  0.020  1.395
 5MS  C3   C4    aromatic  1.397  0.020  1.397
 5MS  C3   N     single    1.393  0.020  1.393
 5MS  C4   C5    aromatic  1.386  0.020  1.386
 5MS  C5   N19   single    1.418  0.020  1.418
 5MS  N    C6    single    1.357  0.020  1.357
 5MS  C6   C7    aromatic  1.406  0.020  1.406
 5MS  C6   N11   aromatic  1.329  0.020  1.329
 5MS  C7   C8    aromatic  1.378  0.020  1.378
 5MS  C8   N9    aromatic  1.345  0.020  1.345
 5MS  C8   C12   single    1.480  0.020  1.480
 5MS  N9   C10   aromatic  1.313  0.020  1.313
 5MS  C10  N11   aromatic  1.325  0.020  1.325
 5MS  C12  C13   aromatic  1.396  0.020  1.396
 5MS  C12  C17   aromatic  1.397  0.020  1.397
 5MS  C13  C14   aromatic  1.386  0.020  1.386
 5MS  C14  C15   aromatic  1.388  0.020  1.388
 5MS  C15  C16   aromatic  1.389  0.020  1.389
 5MS  C16  C17   aromatic  1.386  0.020  1.386
 5MS  N19  S     single    1.662  0.020  1.662
 5MS  S    C20   single    1.777  0.020  1.777
 5MS  S    O     double    1.453  0.020  1.453
 5MS  S    O21   double    1.453  0.020  1.453
 5MS  C1   H1    single    0.930  0.020  1.080
 5MS  C2   H2    single    0.930  0.020  1.080
 5MS  C4   H4    single    0.930  0.020  1.080
 5MS  N    HN    single    0.860  0.020  1.020
 5MS  C7   H7    single    0.930  0.020  1.080
 5MS  C10  H10   single    0.930  0.020  1.080
 5MS  C13  H13   single    0.930  0.020  1.080
 5MS  C14  H14   single    0.930  0.020  1.080
 5MS  C15  H15   single    0.930  0.020  1.080
 5MS  C16  H16   single    0.930  0.020  1.080
 5MS  C17  H17   single    0.930  0.020  1.080
 5MS  C18  H18   single    0.970  0.020  1.090
 5MS  C18  H18A  single    0.970  0.020  1.090
 5MS  C18  H18B  single    0.970  0.020  1.090
 5MS  N19  HN19  single    0.890  0.020  1.040
 5MS  C20  H20   single    0.970  0.020  1.090
 5MS  C20  H20A  single    0.970  0.020  1.090
 5MS  C20  H20B  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
 5MS  C18   C    C5    122.10  3.000
 5MS  C18   C    C1    121.09  3.000
 5MS  C5    C    C1    116.81  3.000
 5MS  H1    C1   C2    118.16  3.000
 5MS  H1    C1   C     118.80  3.000
 5MS  C2    C1   C     123.04  3.000
 5MS  H2    C2   C3    120.80  3.000
 5MS  H2    C2   C1    119.77  3.000
 5MS  C3    C2   C1    119.43  3.000
 5MS  N     C3   C4    116.07  3.000
 5MS  N     C3   C2    125.41  3.000
 5MS  C4    C3   C2    118.53  3.000
 5MS  H4    C4   C5    119.14  3.000
 5MS  H4    C4   C3    119.82  3.000
 5MS  C5    C4   C3    121.03  3.000
 5MS  N19   C5   C4    118.70  3.000
 5MS  N19   C5   C     120.13  3.000
 5MS  C4    C5   C     121.14  3.000
 5MS  HN    N    C6    114.37  3.000
 5MS  HN    N    C3    114.24  3.000
 5MS  C6    N    C3    131.39  3.000
 5MS  N11   C6   C7    120.96  3.000
 5MS  N11   C6   N     120.53  3.000
 5MS  C7    C6   N     118.51  3.000
 5MS  H7    C7   C8    122.41  3.000
 5MS  H7    C7   C6    119.84  3.000
 5MS  C8    C7   C6    117.75  3.000
 5MS  C12   C8   N9    116.58  3.000
 5MS  C12   C8   C7    122.81  3.000
 5MS  N9    C8   C7    120.62  3.000
 5MS  C10   N9   C8    116.78  3.000
 5MS  H10   C10  N11   115.81  3.000
 5MS  H10   C10  N9    116.56  3.000
 5MS  N11   C10  N9    127.63  3.000
 5MS  C10   N11  C6    116.27  3.000
 5MS  C17   C12  C13   118.42  3.000
 5MS  C17   C12  C8    121.91  3.000
 5MS  C13   C12  C8    119.68  3.000
 5MS  H13   C13  C14   119.75  3.000
 5MS  H13   C13  C12   119.47  3.000
 5MS  C14   C13  C12   120.79  3.000
 5MS  H14   C14  C15   120.14  3.000
 5MS  H14   C14  C13   119.60  3.000
 5MS  C15   C14  C13   120.26  3.000
 5MS  H15   C15  C16   120.17  3.000
 5MS  H15   C15  C14   120.34  3.000
 5MS  C16   C15  C14   119.48  3.000
 5MS  H16   C16  C17   119.55  3.000
 5MS  H16   C16  C15   120.17  3.000
 5MS  C17   C16  C15   120.28  3.000
 5MS  H17   C17  C16   118.24  3.000
 5MS  H17   C17  C12   120.98  3.000
 5MS  C16   C17  C12   120.78  3.000
 5MS  H18B  C18  H18A  107.16  3.000
 5MS  H18B  C18  H18   106.96  3.000
 5MS  H18A  C18  H18   107.12  3.000
 5MS  H18B  C18  C     110.56  3.000
 5MS  H18A  C18  C     112.09  3.000
 5MS  H18   C18  C     112.65  3.000
 5MS  HN19  N19  S     111.47  3.000
 5MS  HN19  N19  C5    115.29  3.000
 5MS  S     N19  C5    121.30  3.000
 5MS  O21   S    O     119.67  3.000
 5MS  O21   S    C20   108.08  3.000
 5MS  O     S    C20   108.76  3.000
 5MS  O21   S    N19   107.71  3.000
 5MS  O     S    N19   105.36  3.000
 5MS  C20   S    N19   106.54  3.000
 5MS  H20B  C20  H20A  109.65  3.000
 5MS  H20B  C20  H20   110.63  3.000
 5MS  H20A  C20  H20   109.97  3.000
 5MS  H20B  C20  S     109.68  3.000
 5MS  H20A  C20  S     107.72  3.000
 5MS  H20   C20  S     109.14  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
 5MS  CONST_01  C3   C2   C1   C       0.00   0.0  0
 5MS  CONST_02  C3   C4   C5   C       0.00   0.0  0
 5MS  CONST_03  C4   C5   C    C1      0.00   0.0  0
 5MS  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 5MS  CONST_05  C5   C    C1   C2      0.00   0.0  0
 5MS  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 5MS  CONST_07  N9   C8   C7   C6      0.00   0.0  0
 5MS  CONST_08  C12  C8   C7   C6    180.00   0.0  0
 5MS  CONST_09  N9   C10  N11  C6      0.00   0.0  0
 5MS  CONST_10  C10  N11  C6   C7      0.00   0.0  0
 5MS  CONST_11  C10  N9   C8   C7      0.00   0.0  0
 5MS  CONST_12  C13  C12  C8   C7    180.00   0.0  0
 5MS  CONST_13  C17  C12  C8   C7      0.00   0.0  0
 5MS  CONST_14  N11  C6   C7   C8      0.00   0.0  0
 5MS  CONST_15  N11  C10  N9   C8      0.00   0.0  0
 5MS  CONST_16  C14  C13  C12  C8    180.00   0.0  0
 5MS  CONST_17  C16  C17  C12  C8    180.00   0.0  0
 5MS  CONST_18  C13  C12  C8   N9      0.00   0.0  0
 5MS  CONST_19  C17  C12  C8   N9    180.00   0.0  0
 5MS  CONST_20  C12  C8   N9   C10   180.00   0.0  0
 5MS  CONST_21  C15  C14  C13  C12     0.00   0.0  0
 5MS  CONST_22  C15  C16  C17  C12     0.00   0.0  0
 5MS  CONST_23  C16  C17  C12  C13     0.00   0.0  0
 5MS  CONST_24  C16  C15  C14  C13     0.00   0.0  0
 5MS  CONST_25  C17  C12  C13  C14     0.00   0.0  0
 5MS  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 5MS  CONST_27  N19  C5   C    C1    180.00   0.0  0
 5MS  CONST_28  N    C3   C2   C1    180.00   0.0  0
 5MS  CONST_29  C18  C    C1   C2    180.00   0.0  0
 5MS  CONST_30  N19  C5   C4   C3    180.00   0.0  0
 5MS  CONST_31  C18  C    C5   C4    180.00   0.0  0
 5MS  CONST_32  N    C3   C4   C5    180.00   0.0  0
 5MS  CONST_33  C8   C7   C6   N     180.00   0.0  0
 5MS  CONST_34  C10  N11  C6   N     180.00   0.0  0
 5MS  CONST_35  H2   C2   C1   C     180.00   0.0  0
 5MS  CONST_36  H4   C4   C5   C     180.00   0.0  0
 5MS  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 5MS  CONST_38  H10  C10  N11  C6    180.00   0.0  0
 5MS  CONST_39  H13  C13  C12  C8      0.00   0.0  0
 5MS  CONST_40  H17  C17  C12  C8      0.00   0.0  0
 5MS  CONST_41  H7   C7   C8   N9    180.00   0.0  0
 5MS  CONST_42  H14  C14  C13  C12   180.00   0.0  0
 5MS  CONST_43  H16  C16  C17  C12   180.00   0.0  0
 5MS  CONST_44  H15  C15  C14  C13   180.00   0.0  0
 5MS  Var_01    C6   N    C3   C2     -3.84  30.0  2
 5MS  Var_02    C7   C6   N    C3   -179.47  30.0  2
 5MS  Var_03    H18  C18  C    C1    121.64  30.0  2
 5MS  Var_04    C20  S    N19  C5     63.70  30.0  3
 5MS  Var_05    H20  C20  S    N19    62.66  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
 5MS  plan-1  C     0.020
 5MS  plan-1  C1    0.020
 5MS  plan-1  C2    0.020
 5MS  plan-1  C3    0.020
 5MS  plan-1  C4    0.020
 5MS  plan-1  C5    0.020
 5MS  plan-1  N     0.020
 5MS  plan-1  C18   0.020
 5MS  plan-1  N19   0.020
 5MS  plan-1  H1    0.020
 5MS  plan-1  H2    0.020
 5MS  plan-1  H4    0.020
 5MS  plan-2  N     0.020
 5MS  plan-2  C6    0.020
 5MS  plan-2  C7    0.020
 5MS  plan-2  C8    0.020
 5MS  plan-2  N9    0.020
 5MS  plan-2  C10   0.020
 5MS  plan-2  N11   0.020
 5MS  plan-2  C12   0.020
 5MS  plan-2  H7    0.020
 5MS  plan-2  H10   0.020
 5MS  plan-3  C8    0.020
 5MS  plan-3  C12   0.020
 5MS  plan-3  C13   0.020
 5MS  plan-3  C14   0.020
 5MS  plan-3  C15   0.020
 5MS  plan-3  C16   0.020
 5MS  plan-3  C17   0.020
 5MS  plan-3  H13   0.020
 5MS  plan-3  H14   0.020
 5MS  plan-3  H15   0.020
 5MS  plan-3  H16   0.020
 5MS  plan-3  H17   0.020
 5MS  plan-4  C5    0.020
 5MS  plan-4  N19   0.020
 5MS  plan-4  S     0.020
 5MS  plan-4  HN19  0.020

