# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:35:07 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
#
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
 91U  91U  N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide  peptide  62  30  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_91U
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
 91U  C47   C   C     0   0.529   3.4984   2.7079   0.3389
 91U  O48   O   O     0  -0.498   3.8200   2.8056  -0.8350
 91U  C49   C   CH3   0  -0.776   3.5841   3.8912   1.2759
 91U  C1    C   CH1   0  -0.225   5.2026  -0.3617  -0.0782
 91U  C6    C   CH2   0  -0.433   5.2168  -1.3599   1.0806
 91U  C5    C   CH2   0  -0.427   6.6244  -1.5926   1.6230
 91U  C4    C   CH2   0  -0.429   7.5884  -2.0269   0.5253
 91U  C3    C   CH2   0  -0.432   7.5947  -1.0189  -0.6179
 91U  C2    C   CH2   0  -0.416   6.1881  -0.7981  -1.1638
 91U  N     N   NH1   0  -0.637   3.0532   1.5752   0.9188
 91U  C15   C   CH1   0  -0.218   2.7400   0.3195   0.2782
 91U  C31   C   CH2   0  -0.431   3.8140  -0.1944  -0.6907
 91U  C14   C   C     0   0.582   1.3905   0.4011  -0.4370
 91U  O32   O   O     0  -0.483   0.9933   1.4415  -0.9397
 91U  N1    N   NT    0  -0.481   0.6742  -0.7328  -0.5155
 91U  C32   C   CH1   0  -0.169  -0.6026  -0.7273  -1.2062
 91U  C7    C   C     0   0.563  -1.5524   0.3025  -0.6116
 91U  O22   O   O     0  -0.481  -1.5989   0.5246   0.5859
 91U  C35   C   CH2   0  -0.484  -1.1474  -2.1490  -0.9878
 91U  C34   C   CH2   0  -0.467   0.1033  -2.9771  -0.7153
 91U  C33   C   CH2   0  -0.285   0.9731  -2.0257   0.0902
 91U  N23   N   NH1   0  -0.643  -2.3861   0.8718  -1.4959
 91U  C24   C   CH2   0  -0.335  -3.4239   1.7831  -1.0885
 91U  C25   C   CR6   0   0.095  -4.5649   1.1255  -0.3483
 91U  C26   C   CR16  0  -0.295  -5.2884   1.8513   0.5921
 91U  C27   C   CR16  0  -0.247  -6.3678   1.2782   1.2484
 91U  C28   C   CR16  0  -0.231  -6.7418  -0.0313   0.9824
 91U  C29   C   CR6   0  -0.022  -6.0126  -0.7462   0.0456
 91U  C30   C   CR16  0  -0.249  -4.9353  -0.1861  -0.6220
 91U  CL21  CL  CL    0  -0.133  -6.4575  -2.3877  -0.3033
 91U  H49   H   HCH3  0   0.247   3.4910   3.6262   2.3278
 91U  H49A  H   HCH3  0   0.261   4.5305   4.4086   1.1288
 91U  H49B  H   HCH3  0   0.267   2.7863   4.5949   1.0335
 91U  H1    H   HCH1  0   0.219   5.5384   0.6094   0.3060
 91U  H6A   H   HCH2  0   0.206   4.7968  -2.3139   0.7363
 91U  H5    H   HCH2  0   0.208   6.9910  -0.6653   2.0771
 91U  H5A   H   HCH2  0   0.226   6.5951  -2.3368   2.4227
 91U  H4    H   HCH2  0   0.225   8.5951  -2.1499   0.9326
 91U  H4A   H   HCH2  0   0.207   7.2851  -3.0079   0.1425
 91U  H3    H   HCH2  0   0.208   7.9988  -0.0656  -0.2588
 91U  H3A   H   HCH2  0   0.225   8.2576  -1.3541  -1.4198
 91U  H2    H   HCH2  0   0.205   5.8293  -1.7308  -1.6165
 91U  H2A   H   HCH2  0   0.225   6.2089  -0.0540  -1.9653
 91U  HN    H   HNH1  0   0.403   2.7853   1.6379   1.8867
 91U  H15   H   HCH1  0   0.283   2.6576  -0.3952   1.0987
 91U  H31   H   HCH2  0   0.232   3.4843  -1.1665  -1.0720
 91U  H31A  H   HCH2  0   0.256   3.8684   0.4678  -1.5535
 91U  H32   H   HCH1  0   0.280  -0.4509  -0.5338  -2.2729
 91U  H35   H   HCH2  0   0.267  -1.7152  -2.4997  -1.8478
 91U  H35A  H   HCH2  0   0.252  -1.8047  -2.1752  -0.1160
 91U  H34   H   HCH2  0   0.247   0.6029  -3.2371  -1.6505
 91U  H34A  H   HCH2  0   0.259  -0.1088  -3.9001  -0.1779
 91U  H33   H   HCH2  0   0.254   2.0294  -2.2790   0.0147
 91U  H33A  H   HCH2  0   0.252   0.6949  -2.0335   1.1483
 91U  HN23  H   HNH1  0   0.408  -2.2811   0.6707  -2.4763
 91U  H24   H   HCH2  0   0.261  -3.0053   2.5808  -0.4716
 91U  H24A  H   HCH2  0   0.283  -3.8080   2.2571  -1.9926
 91U  H26   H   HCR6  0   0.257  -5.0032   2.8715   0.8187
 91U  H27   H   HCR6  0   0.267  -6.9205   1.8512   1.9810
 91U  H28   H   HCR6  0   0.278  -7.5784  -0.4843   1.4966
 91U  H30   H   HCR6  0   0.264  -4.3847  -0.7714  -1.3473
 91U  H6    H   HCH2  0   0.229   4.5757  -1.0141   1.8961

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
 91U  C31  C15   single    1.535  0.020  1.535
 91U  C31  C1    single    1.527  0.020  1.527
 91U  N    C47   single    1.348  0.020  1.348
 91U  N    C15   single    1.444  0.020  1.444
 91U  C47  C49   single    1.512  0.020  1.512
 91U  C47  O48   double    1.221  0.020  1.221
 91U  C15  C14   single    1.530  0.020  1.530
 91U  C14  O32   double    1.222  0.020  1.222
 91U  C14  N1    single    1.343  0.020  1.343
 91U  N1   C33   single    1.459  0.020  1.459
 91U  N1   C32   single    1.452  0.020  1.452
 91U  C33  C34   single    1.520  0.020  1.520
 91U  C34  C35   single    1.525  0.020  1.525
 91U  C35  C32   single    1.538  0.020  1.538
 91U  C32  C7    single    1.522  0.020  1.522
 91U  C7   N23   single    1.342  0.020  1.342
 91U  C7   O22   double    1.219  0.020  1.219
 91U  N23  C24   single    1.440  0.020  1.440
 91U  C24  C25   single    1.511  0.020  1.511
 91U  C25  C30   aromatic  1.390  0.020  1.390
 91U  C25  C26   aromatic  1.391  0.020  1.391
 91U  C30  C29   aromatic  1.386  0.020  1.386
 91U  C29  C28   aromatic  1.386  0.020  1.386
 91U  C29  CL21  single    1.736  0.020  1.736
 91U  C28  C27   aromatic  1.388  0.020  1.388
 91U  C27  C26   aromatic  1.387  0.020  1.387
 91U  C1   C6    single    1.530  0.020  1.530
 91U  C1   C2    single    1.530  0.020  1.530
 91U  C6   C5    single    1.526  0.020  1.526
 91U  C5   C4    single    1.524  0.020  1.524
 91U  C4   C3    single    1.524  0.020  1.524
 91U  C3   C2    single    1.525  0.020  1.525
 91U  C31  H31   single    0.970  0.020  1.090
 91U  C31  H31A  single    0.970  0.020  1.090
 91U  N    HN    single    0.860  0.020  1.020
 91U  C49  H49   single    0.970  0.020  1.090
 91U  C49  H49A  single    0.970  0.020  1.090
 91U  C49  H49B  single    0.970  0.020  1.090
 91U  C15  H15   single    0.970  0.020  1.090
 91U  C33  H33   single    0.970  0.020  1.090
 91U  C33  H33A  single    0.970  0.020  1.090
 91U  C34  H34   single    0.970  0.020  1.090
 91U  C34  H34A  single    0.970  0.020  1.090
 91U  C35  H35   single    0.970  0.020  1.090
 91U  C35  H35A  single    0.970  0.020  1.090
 91U  C32  H32   single    0.970  0.020  1.090
 91U  N23  HN23  single    0.860  0.020  1.020
 91U  C24  H24   single    0.970  0.020  1.090
 91U  C24  H24A  single    0.970  0.020  1.090
 91U  C30  H30   single    0.930  0.020  1.080
 91U  C28  H28   single    0.930  0.020  1.080
 91U  C27  H27   single    0.930  0.020  1.080
 91U  C26  H26   single    0.930  0.020  1.080
 91U  C1   H1    single    0.970  0.020  1.090
 91U  C6   H6    single    0.970  0.020  1.090
 91U  C6   H6A   single    0.970  0.020  1.090
 91U  C5   H5    single    0.970  0.020  1.090
 91U  C5   H5A   single    0.970  0.020  1.090
 91U  C4   H4    single    0.970  0.020  1.090
 91U  C4   H4A   single    0.970  0.020  1.090
 91U  C3   H3    single    0.970  0.020  1.090
 91U  C3   H3A   single    0.970  0.020  1.090
 91U  C2   H2    single    0.970  0.020  1.090
 91U  C2   H2A   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
 91U  N     C47  C49   114.19  3.000
 91U  C49   C47  O48   121.22  3.000
 91U  N     C47  O48   124.59  3.000
 91U  H49B  C49  H49A  107.40  3.000
 91U  H49B  C49  H49   108.01  3.000
 91U  H49A  C49  H49   108.69  3.000
 91U  H49B  C49  C47   109.01  3.000
 91U  H49A  C49  C47   109.72  3.000
 91U  H49   C49  C47   113.80  3.000
 91U  H1    C1   C31   108.78  3.000
 91U  H1    C1   C2    107.69  3.000
 91U  C31   C1   C2    109.42  3.000
 91U  H1    C1   C6    108.03  3.000
 91U  C2    C1   C6    110.21  3.000
 91U  C31   C1   C6    112.57  3.000
 91U  H6A   C6   H6    106.52  3.000
 91U  H6A   C6   C5    109.38  3.000
 91U  H6    C6   C5    108.90  3.000
 91U  H6A   C6   C1    109.03  3.000
 91U  H6    C6   C1    110.68  3.000
 91U  C5    C6   C1    112.17  3.000
 91U  H5A   C5   H5    106.39  3.000
 91U  H5A   C5   C4    110.49  3.000
 91U  H5    C5   C4    109.15  3.000
 91U  H5A   C5   C6    109.82  3.000
 91U  H5    C5   C6    109.07  3.000
 91U  C4    C5   C6    111.76  3.000
 91U  H4A   C4   H4    106.52  3.000
 91U  H4A   C4   C3    109.34  3.000
 91U  H4    C4   C3    110.49  3.000
 91U  H4A   C4   C5    109.37  3.000
 91U  H4    C4   C5    110.26  3.000
 91U  C3    C4   C5    110.76  3.000
 91U  H3A   C3   H3    106.47  3.000
 91U  H3A   C3   C2    109.94  3.000
 91U  H3    C3   C2    109.36  3.000
 91U  H3A   C3   C4    110.48  3.000
 91U  H3    C3   C4    109.33  3.000
 91U  C2    C3   C4    111.13  3.000
 91U  H2A   C2   H2    106.39  3.000
 91U  H2A   C2   C3    110.08  3.000
 91U  H2    C2   C3    109.05  3.000
 91U  H2A   C2   C1    109.76  3.000
 91U  H2    C2   C1    108.95  3.000
 91U  C3    C2   C1    112.42  3.000
 91U  HN    N    C15   115.03  3.000
 91U  HN    N    C47   116.70  3.000
 91U  C15   N    C47   127.69  3.000
 91U  H15   C15  C14   108.65  3.000
 91U  H15   C15  C31   107.95  3.000
 91U  C14   C15  C31   109.88  3.000
 91U  H15   C15  N     104.62  3.000
 91U  C14   C15  N     110.63  3.000
 91U  C31   C15  N     114.80  3.000
 91U  H31A  C31  H31   106.20  3.000
 91U  H31A  C31  C15   109.36  3.000
 91U  H31   C31  C15   107.84  3.000
 91U  H31A  C31  C1    109.81  3.000
 91U  H31   C31  C1    108.44  3.000
 91U  C15   C31  C1    114.82  3.000
 91U  N1    C14  O32   121.42  3.000
 91U  N1    C14  C15   116.92  3.000
 91U  O32   C14  C15   121.64  3.000
 91U  C33   N1   C32   112.40  3.000
 91U  C32   N1   C14   119.57  3.000
 91U  C33   N1   C14   127.92  3.000
 91U  H32   C32  C35   110.54  3.000
 91U  H32   C32  C7    110.34  3.000
 91U  C35   C32  C7    110.42  3.000
 91U  H32   C32  N1    110.02  3.000
 91U  C7    C32  N1    111.44  3.000
 91U  C35   C32  N1    103.92  3.000
 91U  N23   C7   O22   123.12  3.000
 91U  O22   C7   C32   122.07  3.000
 91U  N23   C7   C32   114.67  3.000
 91U  H35A  C35  H35   108.00  3.000
 91U  H35A  C35  C34   109.76  3.000
 91U  H35   C35  C34   113.21  3.000
 91U  H35A  C35  C32   110.40  3.000
 91U  H35   C35  C32   111.74  3.000
 91U  C34   C35  C32   103.70  3.000
 91U  H34A  C34  H34   108.06  3.000
 91U  H34A  C34  C33   112.37  3.000
 91U  H34   C34  C33   109.95  3.000
 91U  H34A  C34  C35   112.88  3.000
 91U  H34   C34  C35   110.59  3.000
 91U  C33   C34  C35   102.96  3.000
 91U  H33A  C33  H33   108.19  3.000
 91U  H33A  C33  C34   111.25  3.000
 91U  H33   C33  C34   111.89  3.000
 91U  H33A  C33  N1    110.84  3.000
 91U  H33   C33  N1    112.10  3.000
 91U  C34   C33  N1    102.56  3.000
 91U  HN23  N23  C24   118.51  3.000
 91U  HN23  N23  C7    119.49  3.000
 91U  C24   N23  C7    121.99  3.000
 91U  H24A  C24  H24   106.61  3.000
 91U  H24A  C24  C25   109.23  3.000
 91U  H24   C24  C25   109.32  3.000
 91U  H24A  C24  N23   107.12  3.000
 91U  H24   C24  N23   110.24  3.000
 91U  C25   C24  N23   114.05  3.000
 91U  C30   C25  C26   119.14  3.000
 91U  C26   C25  C24   119.80  3.000
 91U  C30   C25  C24   121.03  3.000
 91U  H26   C26  C27   119.67  3.000
 91U  H26   C26  C25   119.73  3.000
 91U  C27   C26  C25   120.60  3.000
 91U  H27   C27  C28   119.46  3.000
 91U  H27   C27  C26   119.94  3.000
 91U  C28   C27  C26   120.60  3.000
 91U  H28   C28  C29   120.83  3.000
 91U  H28   C28  C27   120.84  3.000
 91U  C29   C28  C27   118.33  3.000
 91U  CL21  C29  C30   118.99  3.000
 91U  CL21  C29  C28   119.26  3.000
 91U  C30   C29  C28   121.75  3.000
 91U  H30   C30  C29   119.98  3.000
 91U  H30   C30  C25   120.43  3.000
 91U  C29   C30  C25   119.58  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
 91U  CONST_01  C28   C29  C30  C25     0.00   0.0  0
 91U  CONST_02  C28   C27  C26  C25     0.00   0.0  0
 91U  CONST_03  C29   C30  C25  C26     0.00   0.0  0
 91U  CONST_04  C29   C28  C27  C26     0.00   0.0  0
 91U  CONST_05  C30   C29  C28  C27     0.00   0.0  0
 91U  CONST_06  C30   C25  C26  C27     0.00   0.0  0
 91U  CONST_07  C29   C30  C25  C24   180.00   0.0  0
 91U  CONST_08  C27   C26  C25  C24   180.00   0.0  0
 91U  CONST_09  CL21  C29  C30  C25   180.00   0.0  0
 91U  CONST_10  CL21  C29  C28  C27   180.00   0.0  0
 91U  CONST_11  H27   C27  C26  C25   180.00   0.0  0
 91U  CONST_12  H30   C30  C25  C26   180.00   0.0  0
 91U  CONST_13  H28   C28  C27  C26   180.00   0.0  0
 91U  CONST_14  H26   C26  C27  C28   180.00   0.0  0
 91U  CONST_15  C33   N1   C14  C15     0.00   0.0  0
 91U  CONST_16  C32   N1   C14  C15   180.00   0.0  0
 91U  CONST_17  C33   N1   C14  O32   180.00   0.0  0
 91U  CONST_18  C32   N1   C14  O32     0.00   0.0  0
 91U  CONST_19  C24   N23  C7   C32   180.00   0.0  0
 91U  CONST_20  HN23  N23  C7   C32     0.00   0.0  0
 91U  CONST_21  C15   N    C47  O48     0.00   0.0  0
 91U  CONST_22  C15   N    C47  C49   180.00   0.0  0
 91U  CONST_23  C24   N23  C7   O22     0.00   0.0  0
 91U  CONST_24  HN    N    C47  O48   180.00   0.0  0
 91U  Var_01    C4    C5   C6   C1    -54.97  30.0  1
 91U  Var_02    C4    C3   C2   C1     55.87  30.0  1
 91U  Var_03    C3    C4   C5   C6     55.25  30.0  1
 91U  Var_04    C2    C3   C4   C5    -55.46  30.0  1
 91U  Var_05    C35   C34  C33  N1    -35.70  30.0  1
 91U  Var_06    C34   C33  N1   C32    22.12  30.0  1
 91U  Var_07    C33   C34  C35  C32    36.70  30.0  1
 91U  Var_08    C30   C25  C24  N23   -30.98  30.0  2
 91U  Var_09    C25   C24  N23  C7    -70.84  30.0  3
 91U  Var_10    H49   C49  C47  O48  -166.76  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
 91U  chir_01  C1   C31  C6   C2   negativ
 91U  chir_02  C15  N    C14  C31  negativ
 91U  chir_03  C32  N1   C35  C7   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
 91U  plan-1  C47   0.020
 91U  plan-1  O48   0.020
 91U  plan-1  C49   0.020
 91U  plan-1  N     0.020
 91U  plan-1  C15   0.020
 91U  plan-1  HN    0.020
 91U  plan-2  C24   0.020
 91U  plan-2  C25   0.020
 91U  plan-2  C26   0.020
 91U  plan-2  C27   0.020
 91U  plan-2  C28   0.020
 91U  plan-2  C29   0.020
 91U  plan-2  C30   0.020
 91U  plan-2  CL21  0.020
 91U  plan-2  H26   0.020
 91U  plan-2  H27   0.020
 91U  plan-2  H28   0.020
 91U  plan-2  H30   0.020
 91U  plan-3  C32   0.020
 91U  plan-3  C7    0.020
 91U  plan-3  O22   0.020
 91U  plan-3  N23   0.020
 91U  plan-3  C24   0.020
 91U  plan-3  HN23  0.020
 91U  plan-4  C15   0.020
 91U  plan-4  C14   0.020
 91U  plan-4  O32   0.020
 91U  plan-4  N1    0.020
 91U  plan-4  C32   0.020
 91U  plan-4  C33   0.020

