# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:49:34 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
#
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
 XC1  XC1  N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide  ligand  53  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XC1
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
 XC1  C01   C   CH1   0  -0.180   5.6633  37.4321  14.8664
 XC1  C02   C   C     0   0.570   6.7690  36.3810  14.8262
 XC1  N01   N   NH1   0  -0.624   7.2175  36.0440  13.6083
 XC1  O01   O   O     0  -0.479   7.1625  35.8556  15.8563
 XC1  C03   C   CH1   0  -0.197   8.2128  35.0191  13.4008
 XC1  C04   C   C     0   0.523   9.6091  35.5912  13.6517
 XC1  O02   O   O     0  -0.464  10.0510  36.5295  13.0149
 XC1  N02   N   NH1   0  -0.367  10.2788  34.9587  14.6264
 XC1  O03   O   OH1   0  -0.538  11.5824  35.2514  14.8797
 XC1  C05   C   CH2   0  -0.454   8.1155  34.4963  11.9689
 XC1  C06   C   CH2   0  -0.446   9.1045  33.3853  11.6304
 XC1  C07   C   CH3   0  -0.668   8.9235  32.1165  12.4537
 XC1  C08   C   CH1   0  -0.272   4.2528  36.8004  14.8803
 XC1  C09   C   CH3   0  -0.674   3.9676  35.9439  13.6493
 XC1  C10   C   CH2   0  -0.415   3.9962  36.0333  16.1801
 XC1  C11   C   CH3   0  -0.668   2.5242  35.7056  16.3941
 XC1  N03   N   NC1   0  -0.760   5.7622  38.3506  13.7360
 XC1  S01   S   S     0   1.385   6.7936  39.6277  13.8348
 XC1  O04   O   OS    0  -0.631   8.0478  39.1194  14.3576
 XC1  O05   O   OS    0  -0.632   6.7357  40.3079  12.5565
 XC1  C12   C   CR6   0  -0.206   6.1062  40.7129  15.0702
 XC1  C13   C   CR16  0  -0.187   6.6272  40.6917  16.3535
 XC1  C14   C   CR6   0  -0.032   6.0455  41.5162  17.3051
 XC1  C15   C   CR16  0  -0.152   4.9788  42.3426  16.9944
 XC1  CL01  CL  CL    0  -0.089   6.6640  41.5133  18.9142
 XC1  C16   C   CR6   0  -0.032   4.4899  42.3364  15.6958
 XC1  C17   C   CR16  0  -0.190   5.0424  41.5305  14.7162
 XC1  CL02  CL  CL    0  -0.089   3.1626  43.3623  15.2980
 XC1  H1    H   HCH1  0   0.291   5.7741  37.9659  15.8175
 XC1  H2    H   HNH1  0   0.409   6.9153  36.5888  12.8146
 XC1  H3    H   HCH1  0   0.273   8.0037  34.2057  14.0996
 XC1  H4    H   HNH1  0   0.419   9.9097  34.1606  15.1240
 XC1  H5    H   HOH1  0   0.476  11.5805  35.9249  15.5737
 XC1  H6    H   HCH2  0   0.243   8.2585  35.3323  11.2783
 XC1  H7    H   HCH2  0   0.247   7.0957  34.1321  11.8165
 XC1  H8    H   HCH2  0   0.227  10.1319  33.7478  11.7262
 XC1  H9    H   HCH2  0   0.238   8.9777  33.1449  10.5727
 XC1  H10   H   HCH3  0   0.234   9.5742  31.3217  12.0888
 XC1  H11   H   HCH3  0   0.221   9.1615  32.2664  13.5076
 XC1  H12   H   HCH3  0   0.222   7.8951  31.7552  12.3961
 XC1  H13   H   HCH1  0   0.253   3.5673  37.6575  14.8720
 XC1  H14   H   HCH3  0   0.246   2.9135  35.6728  13.6123
 XC1  H15   H   HCH3  0   0.236   4.1931  36.4572  12.7139
 XC1  H16   H   HCH3  0   0.230   4.5446  35.0179  13.6671
 XC1  H17   H   HCH2  0   0.226   4.5812  35.1109  16.1879
 XC1  H18   H   HCH2  0   0.229   4.3502  36.6303  17.0248
 XC1  H19   H   HCH3  0   0.233   2.3751  35.2220  17.3596
 XC1  H20   H   HCH3  0   0.220   1.9137  36.6104  16.3795
 XC1  H21   H   HCH3  0   0.224   2.1357  35.0310  15.6311
 XC1  H22   H   HNC1  0   0.430   4.8837  38.5993  13.2908
 XC1  H23   H   HCR6  0   0.314   7.4641  40.0585  16.6128
 XC1  H24   H   HCR6  0   0.314   4.5356  42.9804  17.7468
 XC1  H25   H   HCR6  0   0.311   4.6497  41.5434  13.7083

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
 XC1  C06   C07   single    1.523  0.020  1.523
 XC1  C06   C05   single    1.525  0.020  1.525
 XC1  C05   C03   single    1.528  0.020  1.528
 XC1  C03   N01   single    1.444  0.020  1.444
 XC1  C03   C04   single    1.530  0.020  1.530
 XC1  O05   S01   double    1.449  0.020  1.449
 XC1  N01   C02   single    1.341  0.020  1.341
 XC1  C04   O02   double    1.217  0.020  1.217
 XC1  C04   N02   single    1.341  0.020  1.341
 XC1  N03   S01   single    1.645  0.020  1.645
 XC1  N03   C01   single    1.460  0.020  1.460
 XC1  S01   C12   single    1.782  0.020  1.782
 XC1  S01   O04   double    1.451  0.020  1.451
 XC1  N02   O03   single    1.360  0.020  1.360
 XC1  C02   O01   double    1.221  0.020  1.221
 XC1  C02   C01   single    1.526  0.020  1.526
 XC1  C12   C17   aromatic  1.388  0.020  1.388
 XC1  C12   C13   aromatic  1.385  0.020  1.385
 XC1  C17   C16   aromatic  1.384  0.020  1.384
 XC1  C09   C08   single    1.526  0.020  1.526
 XC1  C13   C14   aromatic  1.387  0.020  1.387
 XC1  C01   C08   single    1.546  0.020  1.546
 XC1  C16   C15   aromatic  1.388  0.020  1.388
 XC1  C16   CL02  single    1.724  0.020  1.724
 XC1  CL01  C14   single    1.724  0.020  1.724
 XC1  C14   C15   aromatic  1.385  0.020  1.385
 XC1  C08   C10   single    1.531  0.020  1.531
 XC1  C10   C11   single    1.523  0.020  1.523
 XC1  C01   H1    single    0.970  0.020  1.090
 XC1  N01   H2    single    0.860  0.020  1.020
 XC1  C03   H3    single    0.970  0.020  1.090
 XC1  N02   H4    single    0.860  0.020  1.020
 XC1  O03   H5    single    0.850  0.020  0.980
 XC1  C05   H6    single    0.970  0.020  1.090
 XC1  C05   H7    single    0.970  0.020  1.090
 XC1  C06   H8    single    0.970  0.020  1.090
 XC1  C06   H9    single    0.970  0.020  1.090
 XC1  C07   H10   single    0.970  0.020  1.090
 XC1  C07   H11   single    0.970  0.020  1.090
 XC1  C07   H12   single    0.970  0.020  1.090
 XC1  C08   H13   single    0.970  0.020  1.090
 XC1  C09   H14   single    0.970  0.020  1.090
 XC1  C09   H15   single    0.970  0.020  1.090
 XC1  C09   H16   single    0.970  0.020  1.090
 XC1  C10   H17   single    0.970  0.020  1.090
 XC1  C10   H18   single    0.970  0.020  1.090
 XC1  C11   H19   single    0.970  0.020  1.090
 XC1  C11   H20   single    0.970  0.020  1.090
 XC1  C11   H21   single    0.970  0.020  1.090
 XC1  N03   H22   single    0.890  0.020  1.040
 XC1  C13   H23   single    0.930  0.020  1.080
 XC1  C15   H24   single    0.930  0.020  1.080
 XC1  C17   H25   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
 XC1  H1    C01  N03  111.02  3.000
 XC1  H1    C01  C08  106.47  3.000
 XC1  N03   C01  C08  109.02  3.000
 XC1  H1    C01  C02  106.56  3.000
 XC1  C08   C01  C02  112.33  3.000
 XC1  N03   C01  C02  111.34  3.000
 XC1  O01   C02  N01  123.37  3.000
 XC1  O01   C02  C01  120.49  3.000
 XC1  N01   C02  C01  116.06  3.000
 XC1  H2    N01  C03  118.47  3.000
 XC1  H2    N01  C02  118.59  3.000
 XC1  C03   N01  C02  122.66  3.000
 XC1  H3    C03  C05  109.42  3.000
 XC1  H3    C03  C04  110.38  3.000
 XC1  C05   C03  C04  109.87  3.000
 XC1  H3    C03  N01  107.74  3.000
 XC1  C04   C03  N01  109.89  3.000
 XC1  C05   C03  N01  109.50  3.000
 XC1  N02   C04  O02  124.23  3.000
 XC1  N02   C04  C03  113.50  3.000
 XC1  O02   C04  C03  122.27  3.000
 XC1  H4    N02  O03  115.38  3.000
 XC1  H4    N02  C04  123.23  3.000
 XC1  O03   N02  C04  120.84  3.000
 XC1  H5    O03  N02  106.36  3.000
 XC1  H7    C05  H6   106.77  3.000
 XC1  H7    C05  C06  109.34  3.000
 XC1  H6    C05  C06  109.38  3.000
 XC1  H7    C05  C03  107.70  3.000
 XC1  H6    C05  C03  108.78  3.000
 XC1  C06   C05  C03  114.58  3.000
 XC1  H9    C06  H8   105.48  3.000
 XC1  H9    C06  C07  109.04  3.000
 XC1  H8    C06  C07  109.90  3.000
 XC1  H9    C06  C05  107.45  3.000
 XC1  H8    C06  C05  110.38  3.000
 XC1  C07   C06  C05  114.18  3.000
 XC1  H12   C07  H11  107.58  3.000
 XC1  H12   C07  H10  107.66  3.000
 XC1  H11   C07  H10  107.06  3.000
 XC1  H12   C07  C06  111.05  3.000
 XC1  H11   C07  C06  112.44  3.000
 XC1  H10   C07  C06  110.82  3.000
 XC1  H13   C08  C10  107.04  3.000
 XC1  H13   C08  C09  108.39  3.000
 XC1  C10   C08  C09  111.85  3.000
 XC1  H13   C08  C01  104.52  3.000
 XC1  C10   C08  C01  111.43  3.000
 XC1  C09   C08  C01  113.12  3.000
 XC1  H16   C09  H15  107.70  3.000
 XC1  H16   C09  H14  107.52  3.000
 XC1  H15   C09  H14  106.75  3.000
 XC1  H16   C09  C08  111.36  3.000
 XC1  H15   C09  C08  112.89  3.000
 XC1  H14   C09  C08  110.36  3.000
 XC1  H18   C10  H17  106.39  3.000
 XC1  H18   C10  C11  108.78  3.000
 XC1  H17   C10  C11  109.57  3.000
 XC1  H18   C10  C08  109.15  3.000
 XC1  H17   C10  C08  109.84  3.000
 XC1  C11   C10  C08  112.90  3.000
 XC1  H21   C11  H20  107.71  3.000
 XC1  H21   C11  H19  107.26  3.000
 XC1  H20   C11  H19  107.65  3.000
 XC1  H21   C11  C10  112.28  3.000
 XC1  H20   C11  C10  111.12  3.000
 XC1  H19   C11  C10  110.61  3.000
 XC1  H22   N03  S01  112.25  3.000
 XC1  H22   N03  C01  115.77  3.000
 XC1  S01   N03  C01  118.98  3.000
 XC1  C12   S01  O05  108.08  3.000
 XC1  C12   S01  O04  107.28  3.000
 XC1  O05   S01  O04  121.13  3.000
 XC1  O04   S01  N03  106.96  3.000
 XC1  C12   S01  N03  105.82  3.000
 XC1  O05   S01  N03  106.65  3.000
 XC1  C17   C12  C13  122.25  3.000
 XC1  C13   C12  S01  119.20  3.000
 XC1  C17   C12  S01  118.53  3.000
 XC1  H23   C13  C14  120.55  3.000
 XC1  H23   C13  C12  121.49  3.000
 XC1  C14   C13  C12  117.96  3.000
 XC1  CL01  C14  C15  119.14  3.000
 XC1  C15   C14  C13  121.59  3.000
 XC1  CL01  C14  C13  119.27  3.000
 XC1  H24   C15  C16  120.62  3.000
 XC1  H24   C15  C14  120.77  3.000
 XC1  C16   C15  C14  118.61  3.000
 XC1  CL02  C16  C17  119.38  3.000
 XC1  CL02  C16  C15  118.99  3.000
 XC1  C17   C16  C15  121.63  3.000
 XC1  H25   C17  C16  120.52  3.000
 XC1  H25   C17  C12  121.53  3.000
 XC1  C16   C17  C12  117.95  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
 XC1  CONST_01  C15   C16  C17  C12      0.00   0.0  0
 XC1  CONST_02  C15   C14  C13  C12      0.00   0.0  0
 XC1  CONST_03  C16   C17  C12  C13      0.00   0.0  0
 XC1  CONST_04  C16   C15  C14  C13      0.00   0.0  0
 XC1  CONST_05  C17   C12  C13  C14      0.00   0.0  0
 XC1  CONST_06  C17   C16  C15  C14      0.00   0.0  0
 XC1  CONST_07  C16   C17  C12  S01    180.00   0.0  0
 XC1  CONST_08  C14   C13  C12  S01    180.00   0.0  0
 XC1  CONST_09  CL02  C16  C17  C12    180.00   0.0  0
 XC1  CONST_10  CL01  C14  C13  C12    180.00   0.0  0
 XC1  CONST_11  CL02  C16  C15  C14    180.00   0.0  0
 XC1  CONST_12  C16   C15  C14  CL01   180.00   0.0  0
 XC1  CONST_13  H25   C17  C12  C13    180.00   0.0  0
 XC1  CONST_14  H24   C15  C14  C13    180.00   0.0  0
 XC1  CONST_15  H23   C13  C14  C15    180.00   0.0  0
 XC1  CONST_16  C03   N01  C02  C01    180.00   0.0  0
 XC1  CONST_17  C03   N01  C02  O01      0.00   0.0  0
 XC1  CONST_18  O03   N02  C04  C03    180.00   0.0  0
 XC1  CONST_19  O03   N02  C04  O02      0.00   0.0  0
 XC1  CONST_20  H2    N01  C02  C01      0.00   0.0  0
 XC1  CONST_21  H4    N02  C04  C03      0.00   0.0  0
 XC1  Var_01    C17   C12  S01  N03    -78.49  30.0  2
 XC1  Var_02    C12   S01  N03  C01    -68.25  30.0  3
 XC1  Var_03    C07   C06  C05  C03     62.40  30.0  1
 XC1  Var_04    H10   C07  C06  C05    173.22  30.0  3
 XC1  Var_05    H19   C11  C10  C08   -176.10  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
 XC1  chir_01  C01  N03  C02  C08  positiv
 XC1  chir_02  C03  N01  C04  C05  positiv
 XC1  chir_03  C08  C10  C01  C09  negativ

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
 XC1  plan-1  S01   0.020
 XC1  plan-1  C12   0.020
 XC1  plan-1  C13   0.020
 XC1  plan-1  C14   0.020
 XC1  plan-1  C15   0.020
 XC1  plan-1  CL01  0.020
 XC1  plan-1  C16   0.020
 XC1  plan-1  C17   0.020
 XC1  plan-1  CL02  0.020
 XC1  plan-1  H23   0.020
 XC1  plan-1  H24   0.020
 XC1  plan-1  H25   0.020
 XC1  plan-2  C01   0.020
 XC1  plan-2  C02   0.020
 XC1  plan-2  N01   0.020
 XC1  plan-2  O01   0.020
 XC1  plan-2  C03   0.020
 XC1  plan-2  H2    0.020
 XC1  plan-3  C03   0.020
 XC1  plan-3  C04   0.020
 XC1  plan-3  O02   0.020
 XC1  plan-3  N02   0.020
 XC1  plan-3  O03   0.020
 XC1  plan-3  H4    0.020

