# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 07:49:53 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3
#
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
 177  177  1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide  peptide  68  33  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_177
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
 177  N0    N   NH2   0  -0.813  16.3420  -16.9913  23.0687
 177  CA0   C   CH1   0  -0.185  17.4878  -16.0953  22.9738
 177  CB0   C   CH1   0  -0.220  18.1463  -15.8955  24.3502
 177  CG1   C   CH2   0  -0.442  19.2654  -14.8526  24.2909
 177  CD1   C   CH2   0  -0.424  19.9543  -14.6668  25.6388
 177  CE0   C   CH2   0  -0.428  20.4939  -15.9854  26.1767
 177  CD2   C   CH2   0  -0.427  19.3869  -17.0282  26.2500
 177  CG2   C   CH2   0  -0.435  18.6945  -17.2136  24.9026
 177  C0    C   C     0   0.557  16.9769  -14.7486  22.4665
 177  O0    O   O     0  -0.491  16.0608  -14.1701  23.0385
 177  N     N   NT    0  -0.482  17.5632  -14.2011  21.3863
 177  CA    C   CH1   0  -0.166  17.1073  -12.9057  20.9151
 177  C     C   C     0   0.584  15.6318  -12.9276  20.5388
 177  O     O   O     0  -0.504  15.1353  -13.8911  19.9701
 177  CB    C   CH2   0  -0.477  17.9773  -12.6349  19.6794
 177  CG    C   CH2   0  -0.473  19.2402  -13.4393  19.9552
 177  CD    C   CH2   0  -0.280  18.7058  -14.6976  20.6222
 177  N'    N   NH1   0  -0.622  14.9789  -11.7888  20.7995
 177  CA'   C   CH2   0  -0.362  13.5996  -11.5232  20.4509
 177  CB'   C   CR6   0  -0.001  12.7829  -11.1898  21.6711
 177  CG'   C   CR6   0   0.400  12.3929  -12.1852  22.5784
 177  CD'   C   CR16  0  -0.380  11.6872  -11.8420  23.7264
 177  CE'   C   CR16  0  -0.209  11.3542  -10.5163  23.9751
 177  CDB   C   CR6   0  -0.052  11.7281   -9.5398  23.0740
 177  CGB   C   CR16  0  -0.242  12.4407   -9.8727  21.9307
 177  CL    CL  CL    0  -0.135  11.3146   -7.8817  23.3714
 177  OL    O   O2    0  -0.480  12.7338  -13.4475  22.2569
 177  CF    C   CH2   0  -0.280  12.3212  -14.5030  23.0922
 177  CH    C   C     0   0.490  12.6199  -15.8548  22.4694
 177  OH    O   O     0  -0.503  12.2132  -16.8539  23.0483
 177  N2    N   NH1   0  -0.643  13.3089  -15.8687  21.3289
 177  CM    C   CH2   0  -0.313  13.6249  -17.0923  20.6211
 177  CN    C   CH3   0  -0.651  12.5342  -17.5192  19.6507
 177  H01   H   HNH2  0   0.364  15.9743  -17.1586  22.1401
 177  H02   H   HNH2  0   0.354  16.6587  -17.8978  23.3880
 177  HA0   H   HCH1  0   0.232  18.2583  -16.4887  22.2991
 177  HG11  H   HCH2  0   0.214  20.0110  -15.1641  23.5492
 177  HD11  H   HCH2  0   0.227  20.7588  -13.9339  25.5420
 177  HE01  H   HCH2  0   0.207  21.2914  -16.3474  25.5185
 177  HD21  H   HCH2  0   0.210  18.6453  -16.7181  26.9942
 177  HG21  H   HCH2  0   0.228  17.8968  -17.9507  25.0224
 177  HB0   H   HCH1  0   0.217  17.3706  -15.5317  25.0350
 177  HG12  H   HCH2  0   0.236  18.8775  -13.8875  23.9542
 177  HG22  H   HCH2  0   0.211  19.4059  -17.6348  24.1817
 177  HD12  H   HCH2  0   0.210  19.2386  -14.2486  26.3549
 177  HD22  H   HCH2  0   0.227  19.7859  -17.9860  26.5924
 177  HE02  H   HCH2  0   0.225  20.9452  -15.8397  27.1611
 177  HA    H   HCH1  0   0.276  17.2913  -12.1449  21.6811
 177  HB1   H   HCH2  0   0.251  17.4867  -13.0104  18.7787
 177  HB2   H   HCH2  0   0.265  18.1594  -11.5704  19.5423
 177  HG1   H   HCH2  0   0.244  19.8945  -12.9019  20.6446
 177  HG2   H   HCH2  0   0.257  19.8089  -13.6608  19.0533
 177  HD1   H   HCH2  0   0.260  19.4513  -15.1623  21.2632
 177  HD2   H   HCH2  0   0.246  18.3875  -15.4347  19.8797
 177  H'    H   HNH1  0   0.405  15.4721  -11.0536  21.2825
 177  HA'1  H   HCH2  0   0.273  13.5595  -10.6824  19.7557
 177  HA'2  H   HCH2  0   0.272  13.2036  -12.3911  19.9272
 177  HD'   H   HCR6  0   0.294  11.3848  -12.5888  24.4472
 177  HE'   H   HCR6  0   0.282  10.8043  -10.2625  24.8711
 177  HG'   H   HCR6  0   0.278  12.7364   -9.1014  21.2303
 177  HF1   H   HCH2  0   0.264  12.8235  -14.4575  24.0650
 177  HF2   H   HCH2  0   0.261  11.2421  -14.4673  23.2739
 177  HN2   H   HNH1  0   0.428  13.6474  -15.0034  20.9285
 177  HM1   H   HCH2  0   0.244  14.5587  -16.9222  20.0847
 177  HM2   H   HCH2  0   0.239  13.8129  -17.8859  21.3442
 177  HN1   H   HCH3  0   0.230  12.8258  -18.4348  19.1355
 177  HN2A  H   HCH3  0   0.229  11.5969  -17.7120  20.1723
 177  HN3   H   HCH3  0   0.226  12.3552  -16.7519  18.8974

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
 177  CB0  CG1   single    1.531  0.020  1.531
 177  CB0  CG2   single    1.531  0.020  1.531
 177  CB0  CA0   single    1.539  0.020  1.539
 177  CB0  HB0   single    0.970  0.020  1.090
 177  CG1  CD1   single    1.525  0.020  1.525
 177  CG1  HG11  single    0.970  0.020  1.090
 177  CG1  HG12  single    0.970  0.020  1.090
 177  CG2  CD2   single    1.526  0.020  1.526
 177  CG2  HG21  single    0.970  0.020  1.090
 177  CG2  HG22  single    0.970  0.020  1.090
 177  CD1  CE0   single    1.523  0.020  1.523
 177  CD1  HD11  single    0.970  0.020  1.090
 177  CD1  HD12  single    0.970  0.020  1.090
 177  CD2  CE0   single    1.523  0.020  1.523
 177  CD2  HD21  single    0.970  0.020  1.090
 177  CD2  HD22  single    0.970  0.020  1.090
 177  CE0  HE01  single    0.970  0.020  1.090
 177  CE0  HE02  single    0.970  0.020  1.090
 177  C0   O0    double    1.225  0.020  1.225
 177  C0   CA0   single    1.527  0.020  1.527
 177  C0   N     single    1.346  0.020  1.346
 177  N0   CA0   single    1.458  0.020  1.458
 177  N0   H01   single    0.890  0.020  1.040
 177  N0   H02   single    0.890  0.020  1.040
 177  CA0  HA0   single    0.970  0.020  1.090
 177  N    CD    single    1.473  0.014  1.473
 177  N    CA    single    1.458  0.019  1.458
 177  CD   CG    single    1.521  0.020  1.521
 177  CD   HD1   single    0.970  0.020  1.090
 177  CD   HD2   single    0.970  0.020  1.090
 177  CA   CB    single    1.521  0.033  1.521
 177  CA   C     single    1.525  0.021  1.525
 177  CA   HA    single    0.970  0.020  0.970
 177  CB   CG    single    1.523  0.020  1.523
 177  CB   HB1   single    0.970  0.020  1.090
 177  CB   HB2   single    0.970  0.020  1.090
 177  CG   HG1   single    0.970  0.020  1.090
 177  CG   HG2   single    0.970  0.020  1.090
 177  C    O     double    1.231  0.020  1.231
 177  C    N'    single    1.338  0.020  1.338
 177  N'   CA'   single    1.447  0.020  1.447
 177  N'   H'    single    0.860  0.020  1.020
 177  CA'  CB'   single    1.506  0.020  1.506
 177  CA'  HA'1  single    0.970  0.020  1.090
 177  CA'  HA'2  single    0.970  0.020  1.090
 177  CB'  CG'   aromatic  1.402  0.020  1.402
 177  CB'  CGB   aromatic  1.385  0.020  1.385
 177  CG'  CD'   aromatic  1.391  0.020  1.391
 177  CG'  OL    single    1.346  0.020  1.346
 177  CD'  CE'   aromatic  1.389  0.020  1.389
 177  CD'  HD'   single    0.930  0.020  1.080
 177  CE'  CDB   aromatic  1.380  0.020  1.380
 177  CE'  HE'   single    0.930  0.020  1.080
 177  CDB  CGB   aromatic  1.388  0.020  1.388
 177  CDB  CL    single    1.735  0.020  1.735
 177  CGB  HG'   single    0.930  0.020  1.080
 177  OL   CF    single    1.408  0.020  1.408
 177  CF   CH    single    1.518  0.020  1.518
 177  CF   HF1   single    0.970  0.020  1.090
 177  CF   HF2   single    0.970  0.020  1.090
 177  CH   OH    double    1.224  0.020  1.224
 177  CH   N2    single    1.333  0.020  1.333
 177  N2   CM    single    1.448  0.020  1.448
 177  N2   HN2   single    0.860  0.020  1.020
 177  CM   CN    single    1.521  0.020  1.521
 177  CM   HM1   single    0.970  0.020  1.090
 177  CM   HM2   single    0.970  0.020  1.090
 177  CN   HN1   single    0.970  0.020  1.090
 177  CN   HN2A  single    0.970  0.020  1.090
 177  CN   HN3   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
 177  H02   N0   H01   104.78  3.000
 177  H02   N0   CA0   108.97  3.000
 177  H01   N0   CA0   109.10  3.000
 177  HA0   CA0  C0    110.30  3.000
 177  HA0   CA0  CB0   107.22  3.000
 177  C0    CA0  CB0   109.01  3.000
 177  HA0   CA0  N0    111.82  3.000
 177  C0    CA0  N0    107.50  3.000
 177  CB0   CA0  N0    110.98  3.000
 177  HB0   CB0  CG2   108.28  3.000
 177  HB0   CB0  CG1   108.37  3.000
 177  CG2   CB0  CG1   109.80  3.000
 177  HB0   CB0  CA0   107.39  3.000
 177  CG2   CB0  CA0   111.36  3.000
 177  CG1   CB0  CA0   111.51  3.000
 177  HG12  CG1  HG11  106.48  3.000
 177  HG12  CG1  CD1   108.96  3.000
 177  HG11  CG1  CD1   108.98  3.000
 177  HG12  CG1  CB0   110.73  3.000
 177  HG11  CG1  CB0   109.25  3.000
 177  CD1   CG1  CB0   112.27  3.000
 177  HD12  CD1  HD11  106.44  3.000
 177  HD12  CD1  CE0   109.34  3.000
 177  HD11  CD1  CE0   110.56  3.000
 177  HD12  CD1  CG1   109.22  3.000
 177  HD11  CD1  CG1   109.63  3.000
 177  CE0   CD1  CG1   111.51  3.000
 177  HE02  CE0  HE01  106.53  3.000
 177  HE02  CE0  CD2   110.38  3.000
 177  HE01  CE0  CD2   109.38  3.000
 177  HE02  CE0  CD1   110.43  3.000
 177  HE01  CE0  CD1   109.38  3.000
 177  CD2   CE0  CD1   110.64  3.000
 177  HD22  CD2  HD21  106.41  3.000
 177  HD22  CD2  CG2   109.63  3.000
 177  HD21  CD2  CG2   109.09  3.000
 177  HD22  CD2  CE0   110.48  3.000
 177  HD21  CD2  CE0   109.33  3.000
 177  CG2   CD2  CE0   111.75  3.000
 177  HG22  CG2  HG21  106.64  3.000
 177  HG22  CG2  CD2   109.43  3.000
 177  HG21  CG2  CD2   108.44  3.000
 177  HG22  CG2  CB0   109.01  3.000
 177  HG21  CG2  CB0   111.04  3.000
 177  CD2   CG2  CB0   112.12  3.000
 177  N     C0   O0    120.57  3.000
 177  N     C0   CA0   118.67  3.000
 177  O0    C0   CA0   120.76  3.000
 177  CD    N    CA    112.27  3.000
 177  CA    N    C0    119.13  3.000
 177  CD    N    C0    128.47  3.000
 177  HA    CA   CB    109.00  3.000
 177  HA    CA   C     110.00  3.000
 177  CB    CA   C     110.50  1.500
 177  HA    CA   N     110.00  3.000
 177  C     CA   N     111.00  2.800
 177  CB    CA   N     110.40  1.500
 177  N'    C    O     124.23  3.000
 177  N'    C    CA    114.35  3.000
 177  O     C    CA    120.80  1.700
 177  HB2   CB   HB1   107.90  3.000
 177  HB2   CB   CG    113.62  3.000
 177  HB1   CB   CG    109.89  3.000
 177  HB2   CB   CA    111.64  3.000
 177  HB1   CB   CA    110.40  3.000
 177  CG    CB   CA    103.36  3.000
 177  HG2   CG   HG1   108.06  3.000
 177  HG2   CG   CD    112.23  3.000
 177  HG1   CG   CD    109.93  3.000
 177  HG2   CG   CB    112.99  3.000
 177  HG1   CG   CB    110.58  3.000
 177  CD    CG   CB    103.01  3.000
 177  HD2   CD   HD1   108.17  3.000
 177  HD2   CD   CG    111.22  3.000
 177  HD1   CD   CG    111.78  3.000
 177  HD2   CD   N     110.88  3.000
 177  HD1   CD   N     111.90  3.000
 177  CG    CD   N     103.20  1.500
 177  H'    N'   CA'   116.59  3.000
 177  H'    N'   C     118.37  3.000
 177  CA'   N'   C     125.04  3.000
 177  HA'2  CA'  HA'1  107.11  3.000
 177  HA'2  CA'  CB'   111.67  3.000
 177  HA'1  CA'  CB'   109.00  3.000
 177  HA'2  CA'  N'    108.45  3.000
 177  HA'1  CA'  N'    109.26  3.000
 177  CB'   CA'  N'    111.25  3.000
 177  CGB   CB'  CG'   119.01  3.000
 177  CGB   CB'  CA'   119.76  3.000
 177  CG'   CB'  CA'   121.20  3.000
 177  OL    CG'  CD'   123.85  3.000
 177  OL    CG'  CB'   116.14  3.000
 177  CD'   CG'  CB'   120.01  3.000
 177  HD'   CD'  CE'   118.22  3.000
 177  HD'   CD'  CG'   121.45  3.000
 177  CE'   CD'  CG'   120.33  3.000
 177  HE'   CE'  CDB   120.84  3.000
 177  HE'   CE'  CD'   119.61  3.000
 177  CDB   CE'  CD'   119.55  3.000
 177  CL    CDB  CGB   119.54  3.000
 177  CL    CDB  CE'   119.98  3.000
 177  CGB   CDB  CE'   120.48  3.000
 177  HG'   CGB  CDB   120.14  3.000
 177  HG'   CGB  CB'   119.24  3.000
 177  CDB   CGB  CB'   120.62  3.000
 177  CF    OL   CG'   119.14  3.000
 177  HF2   CF   HF1   107.65  3.000
 177  HF2   CF   CH    106.92  3.000
 177  HF1   CF   CH    108.12  3.000
 177  HF2   CF   OL    111.28  3.000
 177  HF1   CF   OL    111.18  3.000
 177  CH    CF   OL    111.50  3.000
 177  N2    CH   OH    124.61  3.000
 177  N2    CH   CF    117.52  3.000
 177  OH    CH   CF    117.86  3.000
 177  HN2   N2   CM    117.13  3.000
 177  HN2   N2   CH    120.19  3.000
 177  CM    N2   CH    122.67  3.000
 177  HM2   CM   HM1   106.99  3.000
 177  HM2   CM   CN    110.03  3.000
 177  HM1   CM   CN    110.13  3.000
 177  HM2   CM   N2    109.18  3.000
 177  HM1   CM   N2    107.19  3.000
 177  CN    CM   N2    113.11  3.000
 177  HN3   CN   HN2A  108.30  3.000
 177  HN3   CN   HN1   107.97  3.000
 177  HN2A  CN   HN1   107.91  3.000
 177  HN3   CN   CM    111.16  3.000
 177  HN2A  CN   CM    111.16  3.000
 177  HN1   CN   CM    110.21  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
 177  CONST_01  CE'  CD'  CG'  CB'     0.00   0.0  0
 177  CONST_02  CE'  CDB  CGB  CB'     0.00   0.0  0
 177  CONST_03  CDB  CGB  CB'  CG'     0.00   0.0  0
 177  CONST_04  CDB  CE'  CD'  CG'     0.00   0.0  0
 177  CONST_05  CGB  CB'  CG'  CD'     0.00   0.0  0
 177  CONST_06  CGB  CDB  CE'  CD'     0.00   0.0  0
 177  CONST_07  CD'  CG'  CB'  CA'   180.00   0.0  0
 177  CONST_08  CDB  CGB  CB'  CA'   180.00   0.0  0
 177  CONST_09  CL   CDB  CGB  CB'   180.00   0.0  0
 177  CONST_10  CL   CDB  CE'  CD'   180.00   0.0  0
 177  CONST_11  OL   CG'  CD'  CE'   180.00   0.0  0
 177  CONST_12  OL   CG'  CB'  CGB   180.00   0.0  0
 177  CONST_13  HD'  CD'  CG'  CB'   180.00   0.0  0
 177  CONST_14  HG'  CGB  CB'  CG'   180.00   0.0  0
 177  CONST_15  HE'  CE'  CD'  CG'   180.00   0.0  0
 177  CONST_16  CD   N    C0   CA0     0.00   0.0  0
 177  CONST_17  CA   N    C0   CA0   180.00   0.0  0
 177  CONST_18  CD   N    C0   O0    180.00   0.0  0
 177  CONST_19  CA   N    C0   O0      0.00   0.0  0
 177  CONST_20  CA'  N'   C    CA    180.00   0.0  0
 177  CONST_21  H'   N'   C    CA      0.00   0.0  0
 177  CONST_22  CA'  N'   C    O       0.00   0.0  0
 177  CONST_23  CM   N2   CH   CF    180.00   0.0  0
 177  CONST_24  CM   N2   CH   OH      0.00   0.0  0
 177  CONST_25  HN2  N2   CH   CF      0.00   0.0  0
 177  Var_01    CE0  CD1  CG1  CB0    55.83  30.0  1
 177  Var_02    CE0  CD2  CG2  CB0   -55.59  30.0  1
 177  Var_03    CD2  CE0  CD1  CG1   -55.07  30.0  1
 177  Var_04    CG2  CD2  CE0  CD1    55.05  30.0  1
 177  Var_05    CB   CG   CD   N     -34.42  30.0  1
 177  Var_06    CG   CD   N    CA     18.70  30.0  1
 177  Var_07    CD   CG   CB   CA     37.71  30.0  1
 177  Var_08    CG'  CB'  CA'  N'    -74.82  30.0  2
 177  Var_09    CB'  CA'  N'   C     121.87  30.0  3
 177  Var_10    CH   CF   OL   CG'   171.70  30.0  3
 177  Var_11    OH   CH   CF   OL   -174.30  30.0  3
 177  Var_12    CN   CM   N2   CH     87.51  30.0  3
 177  Var_13    HN1  CN   CM   N2    179.24  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
 177  chir_01  CA0  CB0  C0   N0   positiv
 177  chir_02  CB0  CG1  CG2  CA0  positiv
 177  chir_03  CA   N    CB   C    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
 177  plan-1  CA0  0.020
 177  plan-1  C0   0.020
 177  plan-1  O0   0.020
 177  plan-1  N    0.020
 177  plan-1  CA   0.020
 177  plan-1  CD   0.020
 177  plan-2  CA'  0.020
 177  plan-2  CB'  0.020
 177  plan-2  CG'  0.020
 177  plan-2  CD'  0.020
 177  plan-2  CE'  0.020
 177  plan-2  CDB  0.020
 177  plan-2  CGB  0.020
 177  plan-2  CL   0.020
 177  plan-2  OL   0.020
 177  plan-2  HD'  0.020
 177  plan-2  HE'  0.020
 177  plan-2  HG'  0.020
 177  plan-3  CF   0.020
 177  plan-3  CH   0.020
 177  plan-3  OH   0.020
 177  plan-3  N2   0.020
 177  plan-3  CM   0.020
 177  plan-3  HN2  0.020
 177  plan-4  CA   0.020
 177  plan-4  C    0.020
 177  plan-4  O    0.020
 177  plan-4  N'   0.020
 177  plan-4  CA'  0.020
 177  plan-4  H'   0.020

