# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 18:07:22 2021
#   Inital geometry file: a 152 line input string
#   Ligand name: N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C=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
 P7S  P7S  N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide  ligand  62  33  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P7S
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
 P7S  C10   C   CH2   0  -0.476  -0.1806  -29.0054  10.4904
 P7S  C13   C   C     0   0.583  -1.0168  -29.6293   6.9310
 P7S  C17   C   CH2   0  -0.563  -2.7015  -30.8117   4.2933
 P7S  C21   C   C1    0   0.191  -3.0674  -28.3080   4.3254
 P7S  C24   C   C     0   0.542  -0.4280  -35.0294  10.2865
 P7S  C26   C   CR6   0  -0.068  -1.4155  -36.1431  10.2854
 P7S  C28   C   CR6   0  -0.106  -3.4312  -37.2152   9.5179
 P7S  C02   C   CT    0  -0.089   1.6536  -33.3543   8.0254
 P7S  C03   C   CH3   0  -0.666   2.5190  -32.0950   7.9670
 P7S  C04   C   CH3   0  -0.656   1.2003  -33.7128   6.6089
 P7S  C05   C   CH1   0  -0.174   0.4490  -33.1232   8.9874
 P7S  C06   C   C     0   0.602  -0.4840  -32.0198   8.4943
 P7S  C09   C   CH2   0  -0.279   0.4742  -30.3246  10.1050
 P7S  C11   C   CH2   0  -0.474  -0.6631  -28.4635   9.1507
 P7S  C12   C   CH1   0  -0.176  -1.1808  -29.7184   8.4420
 P7S  C16   C   CH1   0  -0.209  -2.2205  -29.4589   4.8126
 P7S  C18   C   C     0   0.544  -2.7447  -30.9473   2.7952
 P7S  C27   C   CR16  0  -0.256  -2.5386  -36.1635   9.4627
 P7S  C29   C   CR6   0   0.392  -3.2533  -38.3010  10.3896
 P7S  C30   C   CR16  0  -0.325  -2.1214  -38.2571  11.2198
 P7S  C31   C   CR16  0  -0.261  -1.2352  -37.2038  11.1744
 P7S  N08   N   NT    0  -0.485  -0.3483  -30.7798   8.9853
 P7S  N15   N   NH1   0  -0.647  -2.1658  -29.4317   6.2516
 P7S  N23   N   NH1   0  -0.656  -0.3567  -34.3089   9.1508
 P7S  N32   N   NH2   0  -0.848  -4.0999  -39.3639  10.4107
 P7S  O07   O   O     0  -0.494  -1.3342  -32.2723   7.6469
 P7S  O14   O   O     0  -0.469   0.0780  -29.6714   6.4008
 P7S  O19   O   O     0  -0.447  -3.5747  -31.5823   2.1950
 P7S  O20   O   OH1   0  -0.594  -1.7232  -30.3396   2.2029
 P7S  O25   O   O     0  -0.491   0.2752  -34.8081  11.2643
 P7S  CL33  CL  CL    0  -0.122  -4.8265  -37.1923   8.4834
 P7S  H1    H   HCH2  0   0.262   0.5148  -28.3365  10.9949
 P7S  H2    H   HCH2  0   0.247  -1.0245  -29.1803  11.1604
 P7S  H3    H   HCH2  0   0.281  -3.6903  -31.0448   4.6883
 P7S  H4    H   HCH2  0   0.305  -2.0215  -31.5815   4.6719
 P7S  H5    H   H     0   0.225  -2.8870  -27.3550   4.8517
 P7S  H6    H   HCH3  0   0.227   2.8351  -34.2952   9.6019
 P7S  H7    H   HCH3  0   0.230   1.9456  -35.4442   8.5982
 P7S  H8    H   HCH3  0   0.232   3.3799  -34.6494   7.9630
 P7S  H9    H   HCH3  0   0.227   2.9022  -31.8258   8.9535
 P7S  H10   H   HCH3  0   0.236   3.3812  -32.2704   7.3212
 P7S  H11   H   HCH3  0   0.243   1.9760  -31.2401   7.5623
 P7S  H12   H   HCH3  0   0.223   0.5169  -34.5639   6.5936
 P7S  H13   H   HCH3  0   0.238   0.7145  -32.8778   6.1057
 P7S  H14   H   HCH3  0   0.229   2.0702  -33.9947   6.0126
 P7S  H15   H   HCH1  0   0.273   0.8591  -32.8768   9.9669
 P7S  H16   H   HCH2  0   0.262   0.4699  -31.0461  10.9206
 P7S  H17   H   HCH2  0   0.251   1.5079  -30.1631   9.7925
 P7S  H18   H   HCH2  0   0.253   0.1763  -28.0391   8.5961
 P7S  H19   H   HCH2  0   0.268  -1.4344  -27.7005   9.2385
 P7S  H20   H   HCH1  0   0.279  -2.2307  -29.8948   8.7002
 P7S  H21   H   HCH1  0   0.309  -1.2054  -29.2532   4.4567
 P7S  H22   H   HCR6  0   0.268  -2.7589  -35.3485   8.7843
 P7S  H23   H   HCR6  0   0.273  -1.9501  -39.0734  11.9108
 P7S  H24   H   HCR6  0   0.262  -0.3803  -37.2073  11.8369
 P7S  H25   H   HNH1  0   0.409  -3.0345  -29.5477   6.7512
 P7S  H26   H   HNH1  0   0.403  -0.9240  -34.5748   8.3624
 P7S  H27   H   HNH2  0   0.397  -4.0540  -39.9695  11.2129
 P7S  H28   H   HNH2  0   0.388  -5.0295  -39.2469  10.0437
 P7S  H29   H   HOH1  0   0.483  -1.7680  -30.4718   1.2440
 P7S  O22   O   O     0  -0.363  -3.8660  -28.4012   3.4308
 P7S  C01   C   CH3   0  -0.641   2.4955  -34.5026   8.5856

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
 P7S  O19   C18  double    1.205  0.020  1.205
 P7S  O20   C18  single    1.328  0.020  1.328
 P7S  C18   C17  single    1.505  0.020  1.505
 P7S  O22   C21  double    1.203  0.020  1.203
 P7S  C17   C16  single    1.527  0.020  1.527
 P7S  C21   C16  single    1.510  0.020  1.510
 P7S  C16   N15  single    1.440  0.020  1.440
 P7S  N15   C13  single    1.349  0.020  1.349
 P7S  O14   C13  double    1.217  0.020  1.217
 P7S  C04   C02  single    1.530  0.020  1.530
 P7S  C13   C12  single    1.522  0.020  1.522
 P7S  O07   C06  double    1.227  0.020  1.227
 P7S  C03   C02  single    1.529  0.020  1.529
 P7S  C02   C01  single    1.530  0.020  1.530
 P7S  C02   C05  single    1.559  0.020  1.559
 P7S  C06   N08  single    1.341  0.020  1.341
 P7S  C06   C05  single    1.527  0.020  1.527
 P7S  C12   N08  single    1.454  0.020  1.454
 P7S  C12   C11  single    1.531  0.020  1.531
 P7S  N08   C09  single    1.462  0.020  1.462
 P7S  C05   N23  single    1.443  0.020  1.443
 P7S  C11   C10  single    1.524  0.020  1.524
 P7S  CL33  C28  single    1.737  0.020  1.737
 P7S  N23   C24  single    1.347  0.020  1.347
 P7S  C09   C10  single    1.522  0.020  1.522
 P7S  C27   C28  aromatic  1.380  0.020  1.380
 P7S  C27   C26  aromatic  1.392  0.020  1.392
 P7S  C28   C29  aromatic  1.404  0.020  1.404
 P7S  C24   C26  single    1.488  0.020  1.488
 P7S  C24   O25  double    1.225  0.020  1.225
 P7S  C26   C31  aromatic  1.396  0.020  1.396
 P7S  C29   N32  single    1.359  0.020  1.359
 P7S  C29   C30  aromatic  1.404  0.020  1.404
 P7S  C31   C30  aromatic  1.377  0.020  1.377
 P7S  C10   H1   single    0.970  0.020  1.090
 P7S  C10   H2   single    0.970  0.020  1.090
 P7S  C17   H3   single    0.970  0.020  1.090
 P7S  C17   H4   single    0.970  0.020  1.090
 P7S  C21   H5   single    0.930  0.020  1.080
 P7S  C01   H6   single    0.970  0.020  1.090
 P7S  C01   H7   single    0.970  0.020  1.090
 P7S  C01   H8   single    0.970  0.020  1.090
 P7S  C03   H9   single    0.970  0.020  1.090
 P7S  C03   H10  single    0.970  0.020  1.090
 P7S  C03   H11  single    0.970  0.020  1.090
 P7S  C04   H12  single    0.970  0.020  1.090
 P7S  C04   H13  single    0.970  0.020  1.090
 P7S  C04   H14  single    0.970  0.020  1.090
 P7S  C05   H15  single    0.970  0.020  1.090
 P7S  C09   H16  single    0.970  0.020  1.090
 P7S  C09   H17  single    0.970  0.020  1.090
 P7S  C11   H18  single    0.970  0.020  1.090
 P7S  C11   H19  single    0.970  0.020  1.090
 P7S  C12   H20  single    0.970  0.020  1.090
 P7S  C16   H21  single    0.970  0.020  1.090
 P7S  C27   H22  single    0.930  0.020  1.080
 P7S  C30   H23  single    0.930  0.020  1.080
 P7S  C31   H24  single    0.930  0.020  1.080
 P7S  N15   H25  single    0.860  0.020  1.020
 P7S  N23   H26  single    0.860  0.020  1.020
 P7S  N32   H27  single    0.890  0.020  1.040
 P7S  N32   H28  single    0.890  0.020  1.040
 P7S  O20   H29  single    0.850  0.020  0.980

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
 P7S  H2    C10  H1   107.92  3.000
 P7S  H2    C10  C11  110.60  3.000
 P7S  H1    C10  C11  113.03  3.000
 P7S  H2    C10  C09  110.43  3.000
 P7S  H1    C10  C09  112.02  3.000
 P7S  C11   C10  C09  102.81  3.000
 P7S  O14   C13  N15  123.48  3.000
 P7S  O14   C13  C12  121.81  3.000
 P7S  N15   C13  C12  114.62  3.000
 P7S  H4    C17  H3   106.73  3.000
 P7S  H4    C17  C18  107.39  3.000
 P7S  H3    C17  C18  108.39  3.000
 P7S  H4    C17  C16  108.04  3.000
 P7S  H3    C17  C16  110.61  3.000
 P7S  C18   C17  C16  115.31  3.000
 P7S  H5    C21  O22  122.02  3.000
 P7S  H5    C21  C16  114.38  3.000
 P7S  O22   C21  C16  123.60  3.000
 P7S  O25   C24  N23  123.11  3.000
 P7S  O25   C24  C26  121.12  3.000
 P7S  N23   C24  C26  115.77  3.000
 P7S  C31   C26  C27  118.00  3.000
 P7S  C31   C26  C24  118.85  3.000
 P7S  C27   C26  C24  123.13  3.000
 P7S  CL33  C28  C29  118.80  3.000
 P7S  C29   C28  C27  122.15  3.000
 P7S  CL33  C28  C27  119.04  3.000
 P7S  C05   C02  C04  112.16  3.000
 P7S  C05   C02  C03  109.80  3.000
 P7S  C04   C02  C03  108.98  3.000
 P7S  C05   C02  C01  108.09  3.000
 P7S  C03   C02  C01  108.70  3.000
 P7S  C04   C02  C01  109.04  3.000
 P7S  H11   C03  H10  107.43  3.000
 P7S  H11   C03  H9   108.46  3.000
 P7S  H10   C03  H9   107.28  3.000
 P7S  H11   C03  C02  112.20  3.000
 P7S  H10   C03  C02  109.71  3.000
 P7S  H9    C03  C02  111.54  3.000
 P7S  H14   C04  H13  107.52  3.000
 P7S  H14   C04  H12  106.85  3.000
 P7S  H13   C04  H12  108.18  3.000
 P7S  H14   C04  C02  109.28  3.000
 P7S  H13   C04  C02  112.35  3.000
 P7S  H12   C04  C02  112.40  3.000
 P7S  H15   C05  N23  107.10  3.000
 P7S  H15   C05  C06  110.90  3.000
 P7S  N23   C05  C06  106.81  3.000
 P7S  H15   C05  C02  107.30  3.000
 P7S  N23   C05  C02  112.30  3.000
 P7S  C06   C05  C02  112.34  3.000
 P7S  O07   C06  N08  120.91  3.000
 P7S  N08   C06  C05  119.23  3.000
 P7S  O07   C06  C05  119.86  3.000
 P7S  H17   C09  H16  108.43  3.000
 P7S  H17   C09  N08  111.07  3.000
 P7S  H16   C09  N08  111.41  3.000
 P7S  H17   C09  C10  110.58  3.000
 P7S  H16   C09  C10  112.51  3.000
 P7S  N08   C09  C10  102.81  3.000
 P7S  H19   C11  H18  108.25  3.000
 P7S  H19   C11  C12  111.85  3.000
 P7S  H18   C11  C12  110.08  3.000
 P7S  H19   C11  C10  113.75  3.000
 P7S  H18   C11  C10  109.96  3.000
 P7S  C12   C11  C10  102.86  3.000
 P7S  H20   C12  N08  110.06  3.000
 P7S  H20   C12  C11  110.30  3.000
 P7S  N08   C12  C11  103.40  3.000
 P7S  H20   C12  C13  110.28  3.000
 P7S  C11   C12  C13  112.02  3.000
 P7S  N08   C12  C13  110.60  3.000
 P7S  H21   C16  N15  106.61  3.000
 P7S  H21   C16  C21  105.78  3.000
 P7S  N15   C16  C21  109.23  3.000
 P7S  H21   C16  C17  110.35  3.000
 P7S  N15   C16  C17  111.62  3.000
 P7S  C21   C16  C17  112.89  3.000
 P7S  O20   C18  O19  123.28  3.000
 P7S  O20   C18  C17  112.37  3.000
 P7S  O19   C18  C17  124.27  3.000
 P7S  H22   C27  C28  117.83  3.000
 P7S  H22   C27  C26  121.54  3.000
 P7S  C28   C27  C26  120.60  3.000
 P7S  N32   C29  C30  121.15  3.000
 P7S  C30   C29  C28  116.43  3.000
 P7S  N32   C29  C28  122.39  3.000
 P7S  H23   C30  C31  119.72  3.000
 P7S  H23   C30  C29  118.75  3.000
 P7S  C31   C30  C29  121.53  3.000
 P7S  H24   C31  C30  119.07  3.000
 P7S  H24   C31  C26  119.65  3.000
 P7S  C30   C31  C26  121.28  3.000
 P7S  C12   N08  C09  112.39  3.000
 P7S  C09   N08  C06  128.72  3.000
 P7S  C12   N08  C06  118.70  3.000
 P7S  H25   N15  C16  117.38  3.000
 P7S  H25   N15  C13  117.84  3.000
 P7S  C16   N15  C13  122.18  3.000
 P7S  H26   N23  C05  116.29  3.000
 P7S  H26   N23  C24  119.29  3.000
 P7S  C05   N23  C24  124.38  3.000
 P7S  H28   N32  H27  113.76  3.000
 P7S  H28   N32  C29  118.61  3.000
 P7S  H27   N32  C29  117.05  3.000
 P7S  H29   O20  C18  110.08  3.000
 P7S  H8    C01  H7   107.40  3.000
 P7S  H8    C01  H6   107.73  3.000
 P7S  H7    C01  H6   108.08  3.000
 P7S  H8    C01  C02  109.75  3.000
 P7S  H7    C01  C02  112.01  3.000
 P7S  H6    C01  C02  111.69  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
 P7S  CONST_01  C29   C28  C27  C26     0.00   0.0  0
 P7S  CONST_02  C29   C30  C31  C26     0.00   0.0  0
 P7S  CONST_03  C31   C26  C27  C28     0.00   0.0  0
 P7S  CONST_04  C31   C30  C29  C28     0.00   0.0  0
 P7S  CONST_05  C30   C29  C28  C27     0.00   0.0  0
 P7S  CONST_06  C30   C31  C26  C27     0.00   0.0  0
 P7S  CONST_07  C28   C27  C26  C24   180.00   0.0  0
 P7S  CONST_08  C30   C31  C26  C24   180.00   0.0  0
 P7S  CONST_09  CL33  C28  C27  C26   180.00   0.0  0
 P7S  CONST_10  N32   C29  C28  C27   180.00   0.0  0
 P7S  CONST_11  CL33  C28  C29  C30   180.00   0.0  0
 P7S  CONST_12  N32   C29  C30  C31   180.00   0.0  0
 P7S  CONST_13  H23   C30  C31  C26   180.00   0.0  0
 P7S  CONST_14  H24   C31  C26  C27   180.00   0.0  0
 P7S  CONST_15  H22   C27  C28  C29   180.00   0.0  0
 P7S  CONST_16  C12   N08  C06  C05   180.00   0.0  0
 P7S  CONST_17  C09   N08  C06  C05     0.00   0.0  0
 P7S  CONST_18  O07   C06  N08  C09   180.00   0.0  0
 P7S  CONST_19  O07   C06  N08  C12     0.00   0.0  0
 P7S  CONST_22  C05   N23  C24  C26   180.00   0.0  0
 P7S  CONST_23  C16   N15  C13  C12   180.00   0.0  0
 P7S  CONST_24  H26   N23  C24  C26     0.00   0.0  0
 P7S  CONST_25  H25   N15  C13  C12     0.00   0.0  0
 P7S  CONST_26  O25   C24  N23  C05     0.00   0.0  0
 P7S  CONST_27  O14   C13  N15  C16     0.00   0.0  0
 P7S  CONST_28  H29   O20  C18  C17   180.00   0.0  0
 P7S  Var_01    C12   N08  C09  C10    15.55  30.0  1
 P7S  Var_02    C12   C11  C10  C09    39.72  30.0  1
 P7S  Var_03    N08   C09  C10  C11   -33.81  30.0  1
 P7S  Var_04    N23   C24  C26  C27   -24.66  30.0  2
 P7S  Var_05    O19   C18  C17  C16  -145.07  30.0  2
 P7S  Var_06    H12   C04  C02  C01    65.68  30.0  3
 P7S  Var_07    H9    C03  C02  C01   -58.79  30.0  3
 P7S  Var_08    H6    C01  C02  C03    61.83  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
 P7S  chir_01  C05  C02  C06  N23  negativ
 P7S  chir_02  C12  N08  C13  C11  positiv
 P7S  chir_03  C16  N15  C21  C17  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
 P7S  plan-1  C21   0.020
 P7S  plan-1  C16   0.020
 P7S  plan-1  H5    0.020
 P7S  plan-1  O22   0.020
 P7S  plan-2  C24   0.020
 P7S  plan-2  C26   0.020
 P7S  plan-2  C28   0.020
 P7S  plan-2  C27   0.020
 P7S  plan-2  C29   0.020
 P7S  plan-2  C30   0.020
 P7S  plan-2  C31   0.020
 P7S  plan-2  N32   0.020
 P7S  plan-2  CL33  0.020
 P7S  plan-2  H22   0.020
 P7S  plan-2  H23   0.020
 P7S  plan-2  H24   0.020
 P7S  plan-3  C24   0.020
 P7S  plan-3  C26   0.020
 P7S  plan-3  C05   0.020
 P7S  plan-3  N23   0.020
 P7S  plan-3  O25   0.020
 P7S  plan-3  H26   0.020
 P7S  plan-4  C05   0.020
 P7S  plan-4  C06   0.020
 P7S  plan-4  C09   0.020
 P7S  plan-4  C12   0.020
 P7S  plan-4  N08   0.020
 P7S  plan-4  O07   0.020
 P7S  plan-5  C29   0.020
 P7S  plan-5  N32   0.020
 P7S  plan-5  H27   0.020
 P7S  plan-5  H28   0.020
 P7S  plan-6  C13   0.020
 P7S  plan-6  C12   0.020
 P7S  plan-6  C16   0.020
 P7S  plan-6  N15   0.020
 P7S  plan-6  O14   0.020
 P7S  plan-6  H25   0.020
 P7S  plan-7  C17   0.020
 P7S  plan-7  C18   0.020
 P7S  plan-7  O19   0.020
 P7S  plan-7  O20   0.020
 P7S  plan-7  H29   0.020

