# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:56:20 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
#
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
 M32  M32  N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide  peptide  62  33  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M32
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
 M32  C7    C   CH2   0  -0.694  -5.4505  -0.0082   0.7014
 M32  S8    S   S     0   1.364  -3.7264   0.4741   0.8599
 M32  C6    C   CR6   0   0.107  -5.9654   0.3884  -0.6458
 M32  C1    C   CR16  0  -0.278  -5.8475  -0.4795  -1.7280
 M32  C2    C   CR16  0  -0.243  -6.3087  -0.1043  -2.9815
 M32  C30   C   CR16  0  -0.260  -6.8857   1.1456  -3.1654
 M32  C4    C   CR16  0  -0.242  -7.0022   2.0176  -2.0904
 M32  C5    C   CR16  0  -0.279  -6.5392   1.6423  -0.8375
 M32  O13   O   OS    0  -0.648  -2.9587  -0.2866  -0.1170
 M32  O14   O   OS    0  -0.663  -3.6583   1.9280   0.8531
 M32  N9    N   NC1   0  -0.721  -3.3499  -0.0517   2.3868
 M32  C10   C   CH1   0  -0.227  -2.5017  -1.2219   2.5252
 M32  C33   C   CH3   0  -0.657  -2.5080  -1.6597   3.9883
 M32  C11   C   C     0   0.576  -1.0653  -0.9200   2.0968
 M32  O15   O   O     0  -0.497  -0.6271   0.2206   2.1548
 M32  N12   N   NT    0  -0.463  -0.2963  -1.9624   1.7557
 M32  C16   C   CH1   0  -0.219   1.1103  -1.7549   1.4798
 M32  C17   C   C     0   0.574   1.3019  -0.9591   0.1934
 M32  O18   O   O     0  -0.478   0.5699  -1.1068  -0.7701
 M32  C21   C   CH2   0  -0.475   1.6503  -3.1835   1.3279
 M32  C22   C   CH2   0  -0.471   0.4561  -3.9652   0.7920
 M32  C23   C   CH2   0  -0.276  -0.7343  -3.3334   1.5049
 M32  N19   N   NH1   0  -0.633   2.3813  -0.1595   0.2001
 M32  C20   C   CH2   0  -0.361   2.8103   0.6224  -0.9412
 M32  C24   C   CR6   0   0.053   4.3137   0.7066  -0.9893
 M32  C25   C   CR6   0   0.104   5.0959  -0.3764  -1.4126
 M32  C26   C   CH2   0  -0.390   4.4796  -1.6494  -1.9318
 M32  N32   N   NH2   0  -0.781   3.8792  -1.4253  -3.2402
 M32  C27   C   CR16  0  -0.305   6.4788  -0.2440  -1.4017
 M32  C28   C   CR16  0  -0.211   7.1020   0.9245  -0.9830
 M32  C29   C   CR6   0  -0.042   6.3120   1.9806  -0.5705
 M32  CL3   CL  CL    0  -0.133   7.0547   3.4562  -0.0422
 M32  C31   C   CR16  0  -0.247   4.9287   1.8786  -0.5687
 M32  H7    H   HCH2  0   0.321  -5.9847   0.4828   1.5151
 M32  H7A   H   HCH2  0   0.320  -5.4904  -1.0868   0.8612
 M32  H1    H   HCR6  0   0.257  -5.4038  -1.4578  -1.5883
 M32  H2    H   HCR6  0   0.260  -6.2169  -0.7878  -3.8153
 M32  H30   H   HCR6  0   0.261  -7.2477   1.4383  -4.1423
 M32  H4    H   HCR6  0   0.260  -7.4545   2.9911  -2.2282
 M32  H5    H   HCR6  0   0.258  -6.6357   2.3232  -0.0010
 M32  HN9   H   HNC1  0   0.410  -3.0820   0.7266   2.9808
 M32  H10   H   HCH1  0   0.282  -2.9297  -2.0255   1.9249
 M32  H33   H   HCH3  0   0.242  -2.1161  -0.8723   4.6332
 M32  H33A  H   HCH3  0   0.260  -3.5221  -1.8955   4.3059
 M32  H33B  H   HCH3  0   0.250  -1.8914  -2.5461   4.1315
 M32  H16   H   HCH1  0   0.283   1.5927  -1.2405   2.3144
 M32  H21   H   HCH2  0   0.264   2.5264  -3.2339   0.6807
 M32  H21A  H   HCH2  0   0.261   1.9453  -3.5576   2.3095
 M32  H22   H   HCH2  0   0.249   0.3633  -3.8298  -0.2856
 M32  H22A  H   HCH2  0   0.258   0.5278  -5.0333   0.9909
 M32  H23   H   HCH2  0   0.244  -0.9544  -3.8485   2.4439
 M32  H23A  H   HCH2  0   0.259  -1.6334  -3.3573   0.8890
 M32  HN19  H   HNH1  0   0.402   2.8648  -0.0122   1.0723
 M32  H20   H   HCH2  0   0.273   2.4314   0.1502  -1.8458
 M32  H20A  H   HCH2  0   0.260   2.3900   1.6307  -0.8932
 M32  H26   H   HCH2  0   0.227   5.2464  -2.4340  -1.9267
 M32  H26A  H   HCH2  0   0.240   3.6948  -1.9898  -1.2537
 M32  HN32  H   HNH2  0   0.345   4.6105  -1.2706  -3.9233
 M32  HN3A  H   HNH2  0   0.354   3.3953  -2.2645  -3.5336
 M32  H27   H   HCR6  0   0.261   7.0927  -1.0740  -1.7307
 M32  H28   H   HCR6  0   0.278   8.1806   1.0039  -0.9849
 M32  H31   H   HCR6  0   0.274   4.3242   2.7146  -0.2391

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
 M32  C1   C2    aromatic  1.387  0.020  1.387
 M32  C1   C6    aromatic  1.392  0.020  1.392
 M32  C2   C30   aromatic  1.389  0.020  1.389
 M32  CL3  C29   single    1.734  0.020  1.734
 M32  C4   C5    aromatic  1.388  0.020  1.388
 M32  C4   C30   aromatic  1.389  0.020  1.389
 M32  C5   C6    aromatic  1.392  0.020  1.392
 M32  C6   C7    single    1.496  0.020  1.496
 M32  C7   S8    single    1.797  0.020  1.797
 M32  S8   N9    single    1.658  0.020  1.658
 M32  S8   O13   double    1.457  0.020  1.457
 M32  S8   O14   double    1.456  0.020  1.456
 M32  N9   C10   single    1.452  0.020  1.452
 M32  C10  C11   single    1.529  0.020  1.529
 M32  C10  C33   single    1.527  0.020  1.527
 M32  C11  N12   single    1.339  0.020  1.339
 M32  C11  O15   double    1.223  0.020  1.223
 M32  N12  C16   single    1.448  0.020  1.448
 M32  N12  C23   single    1.461  0.020  1.461
 M32  C16  C17   single    1.525  0.020  1.525
 M32  C16  C21   single    1.535  0.020  1.535
 M32  C17  O18   double    1.219  0.020  1.219
 M32  C17  N19   single    1.343  0.020  1.343
 M32  N19  C20   single    1.448  0.020  1.448
 M32  C20  C24   single    1.507  0.020  1.507
 M32  C21  C22   single    1.525  0.020  1.525
 M32  C22  C23   single    1.525  0.020  1.525
 M32  C24  C25   aromatic  1.401  0.020  1.401
 M32  C24  C31   aromatic  1.389  0.020  1.389
 M32  C25  C26   single    1.507  0.020  1.507
 M32  C25  C27   aromatic  1.389  0.020  1.389
 M32  C26  N32   single    1.457  0.020  1.457
 M32  C27  C28   aromatic  1.389  0.020  1.389
 M32  C28  C29   aromatic  1.382  0.020  1.382
 M32  C29  C31   aromatic  1.387  0.020  1.387
 M32  C1   H1    single    0.930  0.020  1.080
 M32  C2   H2    single    0.930  0.020  1.080
 M32  C4   H4    single    0.930  0.020  1.080
 M32  C5   H5    single    0.930  0.020  1.080
 M32  C7   H7    single    0.970  0.020  1.090
 M32  C7   H7A   single    0.970  0.020  1.090
 M32  N9   HN9   single    0.890  0.020  1.040
 M32  C10  H10   single    0.970  0.020  1.090
 M32  C16  H16   single    0.970  0.020  1.090
 M32  N19  HN19  single    0.860  0.020  1.020
 M32  C20  H20   single    0.970  0.020  1.090
 M32  C20  H20A  single    0.970  0.020  1.090
 M32  C21  H21   single    0.970  0.020  1.090
 M32  C21  H21A  single    0.970  0.020  1.090
 M32  C22  H22   single    0.970  0.020  1.090
 M32  C22  H22A  single    0.970  0.020  1.090
 M32  C23  H23   single    0.970  0.020  1.090
 M32  C23  H23A  single    0.970  0.020  1.090
 M32  C26  H26   single    0.970  0.020  1.090
 M32  C26  H26A  single    0.970  0.020  1.090
 M32  C27  H27   single    0.930  0.020  1.080
 M32  C28  H28   single    0.930  0.020  1.080
 M32  C30  H30   single    0.930  0.020  1.080
 M32  C31  H31   single    0.930  0.020  1.080
 M32  N32  HN32  single    0.890  0.020  1.040
 M32  N32  HN3A  single    0.890  0.020  1.040
 M32  C33  H33   single    0.970  0.020  1.090
 M32  C33  H33A  single    0.970  0.020  1.090
 M32  C33  H33B  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
 M32  H7A   C7   H7    108.54  3.000
 M32  H7A   C7   C6    112.42  3.000
 M32  H7    C7   C6    112.59  3.000
 M32  H7A   C7   S8    106.71  3.000
 M32  H7    C7   S8    106.46  3.000
 M32  C6    C7   S8    109.79  3.000
 M32  N9    S8   O14   108.09  3.000
 M32  O14   S8   O13   119.59  3.000
 M32  N9    S8   O13   109.40  3.000
 M32  O14   S8   C7    108.21  3.000
 M32  O13   S8   C7    107.83  3.000
 M32  N9    S8   C7    102.35  3.000
 M32  C5    C6   C1    119.30  3.000
 M32  C5    C6   C7    120.31  3.000
 M32  C1    C6   C7    120.37  3.000
 M32  H1    C1   C2    119.80  3.000
 M32  H1    C1   C6    119.83  3.000
 M32  C2    C1   C6    120.36  3.000
 M32  H2    C2   C30   120.11  3.000
 M32  H2    C2   C1    119.81  3.000
 M32  C30   C2   C1    120.08  3.000
 M32  H30   C30  C4    120.05  3.000
 M32  H30   C30  C2    120.12  3.000
 M32  C4    C30  C2    119.82  3.000
 M32  H4    C4   C5    119.85  3.000
 M32  H4    C4   C30   120.08  3.000
 M32  C5    C4   C30   120.07  3.000
 M32  H5    C5   C4    119.85  3.000
 M32  H5    C5   C6    119.78  3.000
 M32  C4    C5   C6    120.36  3.000
 M32  HN9   N9   C10   114.08  3.000
 M32  HN9   N9   S8    110.83  3.000
 M32  C10   N9   S8    118.43  3.000
 M32  H10   C10  C11   111.10  3.000
 M32  H10   C10  C33   108.33  3.000
 M32  C11   C10  C33   109.20  3.000
 M32  H10   C10  N9    108.19  3.000
 M32  C33   C10  N9    108.66  3.000
 M32  C11   C10  N9    111.28  3.000
 M32  H33B  C33  H33A  108.22  3.000
 M32  H33B  C33  H33   107.84  3.000
 M32  H33A  C33  H33   108.59  3.000
 M32  H33B  C33  C10   110.90  3.000
 M32  H33A  C33  C10   110.21  3.000
 M32  H33   C33  C10   110.98  3.000
 M32  N12   C11  O15   122.15  3.000
 M32  O15   C11  C10   120.48  3.000
 M32  N12   C11  C10   117.19  3.000
 M32  C23   N12  C16   113.14  3.000
 M32  C23   N12  C11   127.00  3.000
 M32  C16   N12  C11   119.64  3.000
 M32  H16   C16  C21   111.01  3.000
 M32  H16   C16  C17   110.07  3.000
 M32  C21   C16  C17   110.99  3.000
 M32  H16   C16  N12   110.53  3.000
 M32  C21   C16  N12   103.13  3.000
 M32  C17   C16  N12   110.95  3.000
 M32  N19   C17  O18   123.96  3.000
 M32  N19   C17  C16   114.04  3.000
 M32  O18   C17  C16   121.88  3.000
 M32  H21A  C21  H21   107.51  3.000
 M32  H21A  C21  C22   110.62  3.000
 M32  H21   C21  C22   113.39  3.000
 M32  H21A  C21  C16   108.98  3.000
 M32  H21   C21  C16   112.61  3.000
 M32  C22   C21  C16   103.68  3.000
 M32  H22A  C22  H22   107.94  3.000
 M32  H22A  C22  C23   111.87  3.000
 M32  H22   C22  C23   110.14  3.000
 M32  H22A  C22  C21   112.78  3.000
 M32  H22   C22  C21   110.51  3.000
 M32  C23   C22  C21   103.58  3.000
 M32  H23A  C23  H23   107.99  3.000
 M32  H23A  C23  C22   111.76  3.000
 M32  H23   C23  C22   111.32  3.000
 M32  H23A  C23  N12   111.40  3.000
 M32  H23   C23  N12   110.79  3.000
 M32  C22   C23  N12   103.59  3.000
 M32  HN19  N19  C20   117.43  3.000
 M32  HN19  N19  C17   118.48  3.000
 M32  C20   N19  C17   123.74  3.000
 M32  H20A  C20  H20   107.62  3.000
 M32  H20A  C20  C24   109.48  3.000
 M32  H20   C20  C24   110.19  3.000
 M32  H20A  C20  N19   110.45  3.000
 M32  H20   C20  N19   108.51  3.000
 M32  C24   C20  N19   110.54  3.000
 M32  C31   C24  C25   119.77  3.000
 M32  C31   C24  C20   118.65  3.000
 M32  C25   C24  C20   121.56  3.000
 M32  C27   C25  C26   119.37  3.000
 M32  C27   C25  C24   118.65  3.000
 M32  C26   C25  C24   121.92  3.000
 M32  H26A  C26  H26   106.05  3.000
 M32  H26A  C26  N32   108.03  3.000
 M32  H26   C26  N32   113.72  3.000
 M32  H26A  C26  C25   110.09  3.000
 M32  H26   C26  C25   108.47  3.000
 M32  N32   C26  C25   110.38  3.000
 M32  HN3A  N32  HN32  106.04  3.000
 M32  HN3A  N32  C26   109.26  3.000
 M32  HN32  N32  C26   109.37  3.000
 M32  H27   C27  C28   118.80  3.000
 M32  H27   C27  C25   119.25  3.000
 M32  C28   C27  C25   121.95  3.000
 M32  H28   C28  C29   120.97  3.000
 M32  H28   C28  C27   120.58  3.000
 M32  C29   C28  C27   118.45  3.000
 M32  C31   C29  CL3   119.29  3.000
 M32  C31   C29  C28   120.96  3.000
 M32  CL3   C29  C28   119.76  3.000
 M32  H31   C31  C29   120.02  3.000
 M32  H31   C31  C24   119.77  3.000
 M32  C29   C31  C24   120.22  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
 M32  CONST_01  C30   C2   C1   C6      0.00   0.0  0
 M32  CONST_02  C30   C4   C5   C6      0.00   0.0  0
 M32  CONST_03  C4    C30  C2   C1      0.00   0.0  0
 M32  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 M32  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 M32  CONST_06  C5    C4   C30  C2      0.00   0.0  0
 M32  CONST_07  C28   C27  C25  C24     0.00   0.0  0
 M32  CONST_08  C28   C29  C31  C24     0.00   0.0  0
 M32  CONST_09  C29   C31  C24  C25     0.00   0.0  0
 M32  CONST_10  C29   C28  C27  C25     0.00   0.0  0
 M32  CONST_11  C31   C24  C25  C27     0.00   0.0  0
 M32  CONST_12  C31   C29  C28  C27     0.00   0.0  0
 M32  CONST_13  C2    C1   C6   C7    180.00   0.0  0
 M32  CONST_14  C4    C5   C6   C7    180.00   0.0  0
 M32  CONST_15  C27   C25  C24  C20   180.00   0.0  0
 M32  CONST_16  C29   C31  C24  C20   180.00   0.0  0
 M32  CONST_17  CL3   C29  C31  C24   180.00   0.0  0
 M32  CONST_18  C31   C24  C25  C26   180.00   0.0  0
 M32  CONST_19  C28   C27  C25  C26   180.00   0.0  0
 M32  CONST_20  CL3   C29  C28  C27   180.00   0.0  0
 M32  CONST_21  H2    C2   C1   C6    180.00   0.0  0
 M32  CONST_22  H4    C4   C5   C6    180.00   0.0  0
 M32  CONST_23  H30   C30  C2   C1    180.00   0.0  0
 M32  CONST_24  H5    C5   C6   C1    180.00   0.0  0
 M32  CONST_25  H1    C1   C2   C30   180.00   0.0  0
 M32  CONST_26  H27   C27  C25  C24   180.00   0.0  0
 M32  CONST_27  H31   C31  C24  C25   180.00   0.0  0
 M32  CONST_28  H28   C28  C27  C25   180.00   0.0  0
 M32  CONST_29  C16   N12  C11  C10   180.00   0.0  0
 M32  CONST_30  C23   N12  C11  C10     0.00   0.0  0
 M32  CONST_31  C16   N12  C11  O15     0.00   0.0  0
 M32  CONST_32  C23   N12  C11  O15   180.00   0.0  0
 M32  CONST_33  C20   N19  C17  C16   180.00   0.0  0
 M32  CONST_34  HN19  N19  C17  C16     0.00   0.0  0
 M32  CONST_35  C20   N19  C17  O18     0.00   0.0  0
 M32  Var_01    C21   C22  C23  N12    28.34  30.0  1
 M32  Var_02    C22   C23  N12  C16    -9.95  30.0  1
 M32  Var_03    C23   C22  C21  C16   -36.19  30.0  1
 M32  Var_04    C1    C6   C7   S8     88.83  30.0  2
 M32  Var_05    C25   C24  C20  N19    75.66  30.0  2
 M32  Var_06    N32   C26  C25  C24    70.79  30.0  2
 M32  Var_07    N9    S8   C7   C6   -179.67  30.0  3
 M32  Var_08    C24   C20  N19  C17  -145.29  30.0  3
 M32  Var_09    HN32  N32  C26  C25    69.66  30.0  3
 M32  Var_10    C10   N9   S8   C7    106.97  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 M32  chir_01  C10  N9   C11  C33  negativ
 M32  chir_02  C16  N12  C17  C21  positiv

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
 M32  plan-1  C7    0.020
 M32  plan-1  C6    0.020
 M32  plan-1  C1    0.020
 M32  plan-1  C2    0.020
 M32  plan-1  C30   0.020
 M32  plan-1  C4    0.020
 M32  plan-1  C5    0.020
 M32  plan-1  H1    0.020
 M32  plan-1  H2    0.020
 M32  plan-1  H30   0.020
 M32  plan-1  H4    0.020
 M32  plan-1  H5    0.020
 M32  plan-2  C20   0.020
 M32  plan-2  C24   0.020
 M32  plan-2  C25   0.020
 M32  plan-2  C26   0.020
 M32  plan-2  C27   0.020
 M32  plan-2  C28   0.020
 M32  plan-2  C29   0.020
 M32  plan-2  CL3   0.020
 M32  plan-2  C31   0.020
 M32  plan-2  H27   0.020
 M32  plan-2  H28   0.020
 M32  plan-2  H31   0.020
 M32  plan-3  C16   0.020
 M32  plan-3  C17   0.020
 M32  plan-3  O18   0.020
 M32  plan-3  N19   0.020
 M32  plan-3  C20   0.020
 M32  plan-3  HN19  0.020
 M32  plan-4  C10   0.020
 M32  plan-4  C11   0.020
 M32  plan-4  O15   0.020
 M32  plan-4  N12   0.020
 M32  plan-4  C16   0.020
 M32  plan-4  C23   0.020

