# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 21:16:00 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
#
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
 CMW  CMW  '3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate'  ligand  43  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CMW
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
 CMW  O4    O  O     0  -0.495  -14.5457  -1.2081  68.9168
 CMW  C6    C  C     0   0.750  -15.2527  -1.9660  68.2937
 CMW  N2    N  NH1   0  -0.776  -14.8233  -2.5772  67.1474
 CMW  C5    C  CR6   0   0.466  -15.4290  -3.4651  66.2723
 CMW  C4    C  CR16  0  -0.416  -14.6936  -3.8217  65.1367
 CMW  C3    C  CR16  0  -0.063  -15.2318  -4.7092  64.2275
 CMW  N1    N  N     0  -0.419  -16.4321  -5.2674  64.3554
 CMW  C2    C  CR16  0  -0.073  -17.1232  -4.9280  65.4355
 CMW  C1    C  CR16  0  -0.370  -16.6893  -4.0481  66.4149
 CMW  O1    O  O2    0  -0.469  -16.4890  -2.2866  68.6240
 CMW  C7    C  CH2   0  -0.175  -17.0440  -1.6940  69.8093
 CMW  C8    C  CH2   0  -0.478  -18.4361  -2.2565  69.9821
 CMW  C9    C  CH2   0  -0.296  -18.4353  -3.7421  70.3207
 CMW  N3    N  NC1   0  -0.738  -19.7858  -4.3002  70.3746
 CMW  S     S  S     0   1.378  -20.5012  -4.8644  68.9995
 CMW  O3    O  OS    0  -0.666  -21.5850  -5.7268  69.4488
 CMW  O2    O  OS    0  -0.648  -19.5200  -5.4000  68.0623
 CMW  C10   C  CR6   0  -0.232  -21.1894  -3.4112  68.2670
 CMW  C16   C  CR16  0  -0.219  -20.8099  -3.0280  66.9913
 CMW  C15   C  CR16  0  -0.290  -21.3774  -1.8921  66.4312
 CMW  C13   C  CR6   0   0.111  -22.3195  -1.1396  67.1254
 CMW  C14   C  CH3   0  -0.722  -22.9439   0.0758  66.5100
 CMW  C12   C  CR16  0  -0.285  -22.6859  -1.5521  68.4094
 CMW  C11   C  CR16  0  -0.198  -22.1314  -2.6805  68.9826
 CMW  H2    H  HNH1  0   0.423  -13.8839  -2.3055  66.8944
 CMW  H4    H  HCR6  0   0.285  -13.7075  -3.4103  64.9620
 CMW  H1    H  HCR6  0   0.281  -17.3399  -3.8529  67.2491
 CMW  H3    H  HCR6  0   0.267  -14.6579  -4.9823  63.3489
 CMW  HA    H  HCR6  0   0.263  -18.1001  -5.3854  65.5503
 CMW  H71C  H  HCH2  0   0.243  -16.4109  -1.9229  70.6695
 CMW  H72C  H  HCH2  0   0.258  -17.0831  -0.6100  69.6933
 CMW  H81C  H  HCH2  0   0.260  -18.9232  -1.7032  70.7874
 CMW  H82C  H  HCH2  0   0.249  -19.0158  -2.0565  69.0787
 CMW  H91C  H  HCH2  0   0.249  -17.8028  -4.3079  69.6328
 CMW  H92C  H  HCH2  0   0.273  -18.0131  -3.8870  71.3146
 CMW  HB    H  HNC1  0   0.422  -19.9432  -4.9464  71.1394
 CMW  H16   H  HCR6  0   0.281  -20.0766  -3.5930  66.4329
 CMW  H11   H  HCR6  0   0.281  -22.4197  -2.9737  69.9835
 CMW  H15   H  HCR6  0   0.264  -21.0763  -1.5909  65.4358
 CMW  H141  H  HCH3  0   0.252  -22.9937   0.9001  67.2212
 CMW  H142  H  HCH3  0   0.250  -22.3885   0.4115  65.6360
 CMW  H143  H  HCH3  0   0.258  -23.9659  -0.1367  66.1908
 CMW  H12   H  HCR6  0   0.264  -23.4137  -0.9783  68.9697

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
 CMW  O4   C6    double    1.209  0.020  1.209
 CMW  C6   N2    single    1.368  0.020  1.368
 CMW  C6   O1    single    1.319  0.020  1.319
 CMW  N2   C5    single    1.386  0.020  1.386
 CMW  C5   C4    aromatic  1.399  0.020  1.399
 CMW  C5   C1    aromatic  1.396  0.020  1.396
 CMW  C4   C3    aromatic  1.380  0.020  1.380
 CMW  C3   N1    aromatic  1.330  0.020  1.330
 CMW  N1   C2    aromatic  1.326  0.020  1.326
 CMW  C2   C1    aromatic  1.386  0.020  1.386
 CMW  O1   C7    single    1.437  0.020  1.437
 CMW  C7   C8    single    1.511  0.020  1.511
 CMW  C8   C9    single    1.524  0.020  1.524
 CMW  C9   N3    single    1.462  0.020  1.462
 CMW  N3   S     single    1.650  0.020  1.650
 CMW  S    O3    double    1.456  0.020  1.456
 CMW  S    O2    double    1.459  0.020  1.459
 CMW  S    C10   single    1.767  0.020  1.767
 CMW  C10  C16   aromatic  1.385  0.020  1.385
 CMW  C10  C11   aromatic  1.391  0.020  1.391
 CMW  C16  C15   aromatic  1.388  0.020  1.388
 CMW  C15  C13   aromatic  1.391  0.020  1.391
 CMW  C13  C14   single    1.499  0.020  1.499
 CMW  C13  C12   aromatic  1.397  0.020  1.397
 CMW  C12  C11   aromatic  1.382  0.020  1.382
 CMW  N2   H2    single    0.860  0.020  1.020
 CMW  C4   H4    single    0.930  0.020  1.080
 CMW  C1   H1    single    0.930  0.020  1.080
 CMW  C3   H3    single    0.930  0.020  1.080
 CMW  C2   HA    single    0.930  0.020  1.080
 CMW  C7   H71C  single    0.970  0.020  1.090
 CMW  C7   H72C  single    0.970  0.020  1.090
 CMW  C8   H81C  single    0.970  0.020  1.090
 CMW  C8   H82C  single    0.970  0.020  1.090
 CMW  C9   H91C  single    0.970  0.020  1.090
 CMW  C9   H92C  single    0.970  0.020  1.090
 CMW  N3   HB    single    0.890  0.020  1.040
 CMW  C16  H16   single    0.930  0.020  1.080
 CMW  C11  H11   single    0.930  0.020  1.080
 CMW  C15  H15   single    0.930  0.020  1.080
 CMW  C14  H141  single    0.970  0.020  1.090
 CMW  C14  H142  single    0.970  0.020  1.090
 CMW  C14  H143  single    0.970  0.020  1.090
 CMW  C12  H12   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
 CMW  O1    C6   N2    113.29  3.000
 CMW  O1    C6   O4    124.83  3.000
 CMW  N2    C6   O4    121.88  3.000
 CMW  H2    N2   C5    114.87  3.000
 CMW  H2    N2   C6    112.43  3.000
 CMW  C5    N2   C6    132.68  3.000
 CMW  C1    C5   C4    116.81  3.000
 CMW  C1    C5   N2    126.70  3.000
 CMW  C4    C5   N2    116.49  3.000
 CMW  H4    C4   C3    119.56  3.000
 CMW  H4    C4   C5    120.85  3.000
 CMW  C3    C4   C5    119.59  3.000
 CMW  H3    C3   N1    116.74  3.000
 CMW  H3    C3   C4    119.30  3.000
 CMW  N1    C3   C4    123.96  3.000
 CMW  C2    N1   C3    116.18  3.000
 CMW  HA    C2   C1    118.35  3.000
 CMW  HA    C2   N1    116.58  3.000
 CMW  C1    C2   N1    125.07  3.000
 CMW  H1    C1   C2    118.28  3.000
 CMW  H1    C1   C5    123.32  3.000
 CMW  C2    C1   C5    118.40  3.000
 CMW  C7    O1   C6    117.93  3.000
 CMW  H72C  C7   H71C  108.22  3.000
 CMW  H72C  C7   C8    110.42  3.000
 CMW  H71C  C7   C8    111.46  3.000
 CMW  H72C  C7   O1    109.63  3.000
 CMW  H71C  C7   O1    109.84  3.000
 CMW  C8    C7   O1    107.25  3.000
 CMW  H82C  C8   H81C  106.30  3.000
 CMW  H82C  C8   C9    111.27  3.000
 CMW  H81C  C8   C9    109.29  3.000
 CMW  H82C  C8   C7    109.05  3.000
 CMW  H81C  C8   C7    107.85  3.000
 CMW  C9    C8   C7    112.81  3.000
 CMW  H92C  C9   H91C  106.33  3.000
 CMW  H92C  C9   N3    105.87  3.000
 CMW  H91C  C9   N3    111.11  3.000
 CMW  H92C  C9   C8    109.43  3.000
 CMW  H91C  C9   C8    111.43  3.000
 CMW  N3    C9   C8    112.32  3.000
 CMW  HB    N3   S     110.09  3.000
 CMW  HB    N3   C9    114.49  3.000
 CMW  S     N3   C9    120.02  3.000
 CMW  C10   S    O2    107.32  3.000
 CMW  C10   S    O3    108.97  3.000
 CMW  O2    S    O3    118.78  3.000
 CMW  C10   S    N3    103.49  3.000
 CMW  O2    S    N3    111.68  3.000
 CMW  O3    S    N3    105.55  3.000
 CMW  C11   C10  C16   120.94  3.000
 CMW  C11   C10  S     118.87  3.000
 CMW  C16   C10  S     120.18  3.000
 CMW  H16   C16  C15   119.78  3.000
 CMW  H16   C16  C10   121.13  3.000
 CMW  C15   C16  C10   119.09  3.000
 CMW  H15   C15  C13   119.77  3.000
 CMW  H15   C15  C16   119.02  3.000
 CMW  C13   C15  C16   121.21  3.000
 CMW  C12   C13  C14   120.49  3.000
 CMW  C12   C13  C15   118.45  3.000
 CMW  C14   C13  C15   121.06  3.000
 CMW  H143  C14  H142  107.63  3.000
 CMW  H143  C14  H141  107.18  3.000
 CMW  H142  C14  H141  108.30  3.000
 CMW  H143  C14  C13   110.63  3.000
 CMW  H142  C14  C13   111.54  3.000
 CMW  H141  C14  C13   111.38  3.000
 CMW  H12   C12  C11   119.19  3.000
 CMW  H12   C12  C13   119.68  3.000
 CMW  C11   C12  C13   121.13  3.000
 CMW  H11   C11  C12   119.88  3.000
 CMW  H11   C11  C10   120.94  3.000
 CMW  C12   C11  C10   119.18  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
 CMW  CONST_01  N1    C3   C4   C5      0.00   0.0  0
 CMW  CONST_02  N1    C2   C1   C5      0.00   0.0  0
 CMW  CONST_03  C2    C1   C5   C4      0.00   0.0  0
 CMW  CONST_04  C2    N1   C3   C4      0.00   0.0  0
 CMW  CONST_05  C1    C5   C4   C3      0.00   0.0  0
 CMW  CONST_06  C1    C2   N1   C3      0.00   0.0  0
 CMW  CONST_07  C13   C15  C16  C10     0.00   0.0  0
 CMW  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 CMW  CONST_09  C12   C11  C10  C16     0.00   0.0  0
 CMW  CONST_10  C12   C13  C15  C16     0.00   0.0  0
 CMW  CONST_11  C11   C10  C16  C15     0.00   0.0  0
 CMW  CONST_12  C11   C12  C13  C15     0.00   0.0  0
 CMW  CONST_13  C3    C4   C5   N2    180.00   0.0  0
 CMW  CONST_14  C2    C1   C5   N2    180.00   0.0  0
 CMW  CONST_15  C15   C16  C10  S     180.00   0.0  0
 CMW  CONST_16  C12   C11  C10  S     180.00   0.0  0
 CMW  CONST_17  C14   C13  C15  C16   180.00   0.0  0
 CMW  CONST_18  C11   C12  C13  C14   180.00   0.0  0
 CMW  CONST_19  H3    C3   C4   C5    180.00   0.0  0
 CMW  CONST_20  HA    C2   C1   C5    180.00   0.0  0
 CMW  CONST_21  H1    C1   C5   C4    180.00   0.0  0
 CMW  CONST_22  H4    C4   C3   N1    180.00   0.0  0
 CMW  CONST_23  H15   C15  C16  C10   180.00   0.0  0
 CMW  CONST_24  H12   C12  C11  C10   180.00   0.0  0
 CMW  CONST_25  H11   C11  C10  C16   180.00   0.0  0
 CMW  CONST_26  H16   C16  C15  C13   180.00   0.0  0
 CMW  CONST_27  C4    C5   N2   C6    180.00   0.0  0
 CMW  CONST_28  C1    C5   N2   C6      0.00   0.0  0
 CMW  CONST_29  H2    N2   C5   C4      0.00   0.0  0
 CMW  CONST_30  C5    N2   C6   O4    180.00   0.0  0
 CMW  CONST_31  O1    C6   N2   C5      0.00   0.0  0
 CMW  Var_01    C16   C10  S    N3    121.33  30.0  2
 CMW  Var_02    H141  C14  C13  C15  -136.38  30.0  2
 CMW  Var_03    C10   S    N3   C9    -84.13  30.0  3
 CMW  Var_04    C8    C7   O1   C6   -178.18  30.0  3
 CMW  Var_05    C9    C8   C7   O1     67.70  30.0  3
 CMW  Var_06    N3    C9   C8   C7   -175.19  30.0  3
 CMW  Var_07    S     N3   C9   C8     86.99  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
 CMW  plan-1  N2   0.020
 CMW  plan-1  C5   0.020
 CMW  plan-1  C4   0.020
 CMW  plan-1  C3   0.020
 CMW  plan-1  N1   0.020
 CMW  plan-1  C2   0.020
 CMW  plan-1  C1   0.020
 CMW  plan-1  H4   0.020
 CMW  plan-1  H1   0.020
 CMW  plan-1  H3   0.020
 CMW  plan-1  HA   0.020
 CMW  plan-2  S    0.020
 CMW  plan-2  C10  0.020
 CMW  plan-2  C16  0.020
 CMW  plan-2  C15  0.020
 CMW  plan-2  C13  0.020
 CMW  plan-2  C14  0.020
 CMW  plan-2  C12  0.020
 CMW  plan-2  C11  0.020
 CMW  plan-2  H16  0.020
 CMW  plan-2  H11  0.020
 CMW  plan-2  H15  0.020
 CMW  plan-2  H12  0.020
 CMW  plan-3  C6   0.020
 CMW  plan-3  N2   0.020
 CMW  plan-3  C5   0.020
 CMW  plan-3  H2   0.020
 CMW  plan-4  O4   0.020
 CMW  plan-4  C6   0.020
 CMW  plan-4  N2   0.020
 CMW  plan-4  O1   0.020

