# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 01:02:18 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCl
#
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
 0PC  0PC  Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-phenylalaninamide  peptide  51  28  .  2019-03-22  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0PC
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
 0PC  C1    C   C     0   0.758   7.4811  29.8551  16.6807
 0PC  O1    O   O     0  -0.495   7.4064  30.2448  15.5364
 0PC  O2    O   O2    0  -0.482   6.4452  29.3949  17.3916
 0PC  C2    C   CH2   0  -0.232   5.2134  29.2320  16.6976
 0PC  C3    C   CR6   0   0.058   5.2581  28.1280  15.6767
 0PC  C4    C   CR16  0  -0.300   4.5620  28.2670  14.4814
 0PC  C5    C   CR16  0  -0.239   4.5502  27.2415  13.5454
 0PC  C6    C   CR16  0  -0.266   5.2501  26.0684  13.7911
 0PC  C7    C   CR16  0  -0.238   5.9525  25.9252  14.9809
 0PC  C8    C   CR16  0  -0.284   5.9521  26.9457  15.9217
 0PC  N     N   NH1   0  -0.651   8.6125  29.8520  17.4168
 0PC  CA    C   CH1   0  -0.191   9.8767  30.0899  16.7808
 0PC  C     C   C     0   0.549  10.2242  28.9454  15.8248
 0PC  O     O   O     0  -0.466   9.7595  27.8251  15.9499
 0PC  CB    C   CH2   0  -0.556  10.9784  30.2380  17.8433
 0PC  CG    C   CR6   0   0.152  10.7422  31.4312  18.7267
 0PC  CD1   C   CR16  0  -0.300  11.0490  32.7114  18.2701
 0PC  CD2   C   CR16  0  -0.317  10.1880  31.2896  19.9954
 0PC  CE1   C   CR16  0  -0.238  10.8015  33.8251  19.0596
 0PC  CE2   C   CR16  0  -0.237   9.9402  32.4019  20.7901
 0PC  CZ    C   CR16  0  -0.267  10.2442  33.6731  20.3235
 0PC  N1    N   NH1   0  -0.649  11.1184  29.2483  14.8672
 0PC  CA1   C   CH1   0  -0.178  11.5033  28.2735  13.8732
 0PC  C9    C   C     0   0.418  12.2592  27.0952  14.4758
 0PC  O3    O   O     0  -0.359  12.2019  26.0027  13.9781
 0PC  CB1   C   CH3   0  -0.694  12.3759  28.9298  12.8066
 0PC  CM    C   CH2   0  -0.582  13.1334  27.4052  15.6729
 0PC  CL1   CL  CL    0  -0.129  14.2537  26.0716  16.0257
 0PC  H21   H   HCH2  0   0.266   4.4923  28.9949  17.4808
 0PC  H22   H   HCH2  0   0.252   4.8987  30.1699  16.2348
 0PC  H41   H   HCR6  0   0.251   4.0278  29.1873  14.2762
 0PC  H51   H   HCR6  0   0.254   4.0041  27.3650  12.6190
 0PC  H61   H   HCR6  0   0.254   5.2508  25.2705  13.0598
 0PC  H71   H   HCR6  0   0.254   6.5007  25.0133  15.1802
 0PC  H81   H   HCR6  0   0.252   6.4989  26.8140  16.8474
 0PC  H     H   HNH1  0   0.404   8.6086  29.3475  18.2910
 0PC  HA    H   HCH1  0   0.291   9.8242  31.0232  16.2134
 0PC  HB2   H   HCH2  0   0.274  11.0282  29.3222  18.4390
 0PC  HB3   H   HCH2  0   0.282  11.9386  30.3349  17.3328
 0PC  HD1   H   HCR6  0   0.249  11.4879  32.8368  17.2865
 0PC  HD2   H   HCR6  0   0.249   9.9510  30.2999  20.3687
 0PC  HE1   H   HCR6  0   0.253  11.0478  34.8124  18.6902
 0PC  HE2   H   HCR6  0   0.253   9.5103  32.2740  21.7753
 0PC  HZ    H   HCR6  0   0.253  10.0527  34.5407  20.9417
 0PC  H1    H   HNH1  0   0.416  11.4329  30.2011  14.7584
 0PC  HA1   H   HCH1  0   0.291  10.6113  27.8635  13.3907
 0PC  HB1   H   HCH3  0   0.263  12.6362  28.2079  12.0354
 0PC  HB21  H   HCH3  0   0.265  11.8286  29.7447  12.3330
 0PC  HB31  H   HCH3  0   0.249  13.2970  29.3350  13.2268
 0PC  HM1   H   HCH2  0   0.315  13.7137  28.3136  15.5095
 0PC  HM2   H   HCH2  0   0.325  12.5162  27.5630  16.5572

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
 0PC  C1   O1    double    1.211  0.020  1.211
 0PC  C1   O2    single    1.338  0.020  1.338
 0PC  C1   N     single    1.350  0.020  1.350
 0PC  O2   C2    single    1.423  0.020  1.423
 0PC  C2   C3    single    1.504  0.020  1.504
 0PC  C2   H21   single    0.970  0.020  1.090
 0PC  C2   H22   single    0.970  0.020  1.090
 0PC  C3   C4    aromatic  1.390  0.020  1.390
 0PC  C3   C8    aromatic  1.393  0.020  1.393
 0PC  C4   C5    aromatic  1.388  0.020  1.388
 0PC  C4   H41   single    0.930  0.020  1.080
 0PC  C5   C6    aromatic  1.388  0.020  1.388
 0PC  C5   H51   single    0.930  0.020  1.080
 0PC  C6   C7    aromatic  1.389  0.020  1.389
 0PC  C6   H61   single    0.930  0.020  1.080
 0PC  C7   C8    aromatic  1.388  0.020  1.388
 0PC  C7   H71   single    0.930  0.020  1.080
 0PC  C8   H81   single    0.930  0.020  1.080
 0PC  N    CA    single    1.458  0.019  1.458
 0PC  N    H     single    0.860  0.020  0.860
 0PC  CA   C     single    1.525  0.021  1.525
 0PC  CA   CB    single    1.521  0.033  1.521
 0PC  CA   HA    single    0.970  0.020  0.970
 0PC  C    O     double    1.231  0.020  1.231
 0PC  C    N1    single    1.345  0.020  1.345
 0PC  CB   CG    single    1.503  0.020  1.503
 0PC  CB   HB2   single    0.970  0.020  1.090
 0PC  CB   HB3   single    0.970  0.020  1.090
 0PC  CG   CD1   aromatic  1.393  0.020  1.393
 0PC  CG   CD2   aromatic  1.392  0.020  1.392
 0PC  CD1  CE1   aromatic  1.387  0.020  1.387
 0PC  CD1  HD1   single    0.930  0.020  1.080
 0PC  CD2  CE2   aromatic  1.389  0.020  1.389
 0PC  CD2  HD2   single    0.930  0.020  1.080
 0PC  CE1  CZ    aromatic  1.390  0.020  1.390
 0PC  CE1  HE1   single    0.930  0.020  1.080
 0PC  CE2  CZ    aromatic  1.388  0.020  1.388
 0PC  CE2  HE2   single    0.930  0.020  1.080
 0PC  CZ   HZ    single    0.930  0.020  1.080
 0PC  N1   CA1   single    1.445  0.020  1.445
 0PC  N1   H1    single    0.860  0.020  1.020
 0PC  CA1  C9    single    1.524  0.020  1.524
 0PC  CA1  CB1   single    1.526  0.020  1.526
 0PC  CA1  HA1   single    0.970  0.020  1.090
 0PC  C9   O3    double    1.202  0.020  1.202
 0PC  C9   CM    single    1.514  0.020  1.514
 0PC  CB1  HB1   single    0.970  0.020  1.090
 0PC  CB1  HB21  single    0.970  0.020  1.090
 0PC  CB1  HB31  single    0.970  0.020  1.090
 0PC  CM   HM1   single    0.970  0.020  1.090
 0PC  CM   CL1   single    1.777  0.020  1.777
 0PC  CM   HM2   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
 0PC  N     C1   O2    111.00  3.000
 0PC  N     C1   O1    124.59  3.000
 0PC  O2    C1   O1    124.40  3.000
 0PC  C2    O2   C1    116.76  3.000
 0PC  H22   C2   H21   107.48  3.000
 0PC  H22   C2   C3    110.56  3.000
 0PC  H21   C2   C3    110.33  3.000
 0PC  H22   C2   O2    110.96  3.000
 0PC  H21   C2   O2    104.29  3.000
 0PC  C3    C2   O2    112.90  3.000
 0PC  C8    C3   C4    119.05  3.000
 0PC  C8    C3   C2    121.23  3.000
 0PC  C4    C3   C2    119.68  3.000
 0PC  H41   C4   C5    119.69  3.000
 0PC  H41   C4   C3    119.64  3.000
 0PC  C5    C4   C3    120.67  3.000
 0PC  H51   C5   C6    120.16  3.000
 0PC  H51   C5   C4    119.80  3.000
 0PC  C6    C5   C4    120.04  3.000
 0PC  H61   C6   C7    120.16  3.000
 0PC  H61   C6   C5    120.25  3.000
 0PC  C7    C6   C5    119.59  3.000
 0PC  H71   C7   C8    119.65  3.000
 0PC  H71   C7   C6    120.04  3.000
 0PC  C8    C7   C6    120.31  3.000
 0PC  H81   C8   C7    119.32  3.000
 0PC  H81   C8   C3    120.34  3.000
 0PC  C7    C8   C3    120.34  3.000
 0PC  H     N    CA    114.00  3.000
 0PC  H     N    C1    118.05  3.000
 0PC  CA    N    C1    119.76  3.000
 0PC  HA    CA   CB    109.00  3.000
 0PC  HA    CA   C     110.00  3.000
 0PC  CB    CA   C     110.50  1.500
 0PC  HA    CA   N     110.00  3.000
 0PC  CB    CA   N     110.40  1.500
 0PC  C     CA   N     111.00  2.800
 0PC  N1    C    O     122.24  3.000
 0PC  N1    C    CA    115.29  3.000
 0PC  O     C    CA    120.80  1.700
 0PC  HB3   CB   HB2   106.80  3.000
 0PC  HB3   CB   CG    110.02  3.000
 0PC  HB2   CB   CG    110.59  3.000
 0PC  HB3   CB   CA    108.40  3.000
 0PC  HB2   CB   CA    109.17  3.000
 0PC  CG    CB   CA    111.71  3.000
 0PC  CD2   CG   CD1   118.67  3.000
 0PC  CD2   CG   CB    121.17  3.000
 0PC  CD1   CG   CB    120.14  3.000
 0PC  HD1   CD1  CE1   119.71  3.000
 0PC  HD1   CD1  CG    119.51  3.000
 0PC  CE1   CD1  CG    120.78  3.000
 0PC  HD2   CD2  CE2   119.67  3.000
 0PC  HD2   CD2  CG    119.60  3.000
 0PC  CE2   CD2  CG    120.74  3.000
 0PC  HE1   CE1  CZ    120.09  3.000
 0PC  HE1   CE1  CD1   119.82  3.000
 0PC  CZ    CE1  CD1   120.09  3.000
 0PC  HE2   CE2  CZ    120.08  3.000
 0PC  HE2   CE2  CD2   119.80  3.000
 0PC  CZ    CE2  CD2   120.13  3.000
 0PC  HZ    CZ   CE2   120.23  3.000
 0PC  HZ    CZ   CE1   120.18  3.000
 0PC  CE2   CZ   CE1   119.59  3.000
 0PC  H1    N1   CA1   118.68  3.000
 0PC  H1    N1   C     119.78  3.000
 0PC  CA1   N1   C     121.01  3.000
 0PC  HA1   CA1  CB1   108.61  3.000
 0PC  HA1   CA1  C9    106.80  3.000
 0PC  CB1   CA1  C9    108.98  3.000
 0PC  HA1   CA1  N1    109.83  3.000
 0PC  CB1   CA1  N1    110.06  3.000
 0PC  C9    CA1  N1    112.45  3.000
 0PC  CM    C9   O3    122.74  3.000
 0PC  CM    C9   CA1   116.14  3.000
 0PC  O3    C9   CA1   121.02  3.000
 0PC  HB31  CB1  HB21  108.29  3.000
 0PC  HB31  CB1  HB1   108.51  3.000
 0PC  HB21  CB1  HB1   107.95  3.000
 0PC  HB31  CB1  CA1   111.93  3.000
 0PC  HB21  CB1  CA1   109.76  3.000
 0PC  HB1   CB1  CA1   110.29  3.000
 0PC  HM2   CM   HM1   107.60  3.000
 0PC  HM2   CM   CL1   107.73  3.000
 0PC  HM1   CM   CL1   108.63  3.000
 0PC  HM2   CM   C9    110.13  3.000
 0PC  CL1   CM   C9    111.55  3.000
 0PC  HM1   CM   C9    111.06  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
 0PC  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 0PC  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 0PC  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 0PC  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 0PC  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 0PC  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 0PC  CONST_07  CZ   CE1  CD1  CG      0.00   0.0  0
 0PC  CONST_08  CZ   CE2  CD2  CG      0.00   0.0  0
 0PC  CONST_09  CE2  CD2  CG   CD1     0.00   0.0  0
 0PC  CONST_10  CE2  CZ   CE1  CD1     0.00   0.0  0
 0PC  CONST_11  CE1  CD1  CG   CD2     0.00   0.0  0
 0PC  CONST_12  CE1  CZ   CE2  CD2     0.00   0.0  0
 0PC  CONST_13  C5   C4   C3   C2    180.00   0.0  0
 0PC  CONST_14  C7   C8   C3   C2    180.00   0.0  0
 0PC  CONST_15  CE1  CD1  CG   CB    180.00   0.0  0
 0PC  CONST_16  CE2  CD2  CG   CB    180.00   0.0  0
 0PC  CONST_17  H51  C5   C4   C3    180.00   0.0  0
 0PC  CONST_18  H71  C7   C8   C3    180.00   0.0  0
 0PC  CONST_19  H81  C8   C3   C4    180.00   0.0  0
 0PC  CONST_20  H61  C6   C5   C4    180.00   0.0  0
 0PC  CONST_21  H41  C4   C5   C6    180.00   0.0  0
 0PC  CONST_22  HE1  CE1  CD1  CG    180.00   0.0  0
 0PC  CONST_23  HE2  CE2  CD2  CG    180.00   0.0  0
 0PC  CONST_24  HD2  CD2  CG   CD1   180.00   0.0  0
 0PC  CONST_25  HZ   CZ   CE1  CD1   180.00   0.0  0
 0PC  CONST_26  HD1  CD1  CG   CD2   180.00   0.0  0
 0PC  CONST_27  CA1  N1   C    CA    180.00   0.0  0
 0PC  CONST_28  CA1  N1   C    O       0.00   0.0  0
 0PC  CONST_29  H1   N1   C    CA      0.00   0.0  0
 0PC  Var_01    C4   C3   C2   O2   -144.13  30.0  2
 0PC  Var_02    CD1  CG   CB   CA    -78.08  30.0  2
 0PC  Var_03    C3   C2   O2   C1     68.13  30.0  3
 0PC  Var_04    CA   N    C1   O1    -11.83  30.0  2
 0PC  Var_05    N    C1   O2   C2   -174.53  30.0  1
 0PC  Var_06    CL1  CM   C9   CA1  -165.82  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
 0PC  chir_01  CA   N   C   CB   positiv
 0PC  chir_02  CA1  N1  C9  CB1  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
 0PC  plan-1  C2   0.020
 0PC  plan-1  C3   0.020
 0PC  plan-1  C4   0.020
 0PC  plan-1  C5   0.020
 0PC  plan-1  C6   0.020
 0PC  plan-1  C7   0.020
 0PC  plan-1  C8   0.020
 0PC  plan-1  H41  0.020
 0PC  plan-1  H51  0.020
 0PC  plan-1  H61  0.020
 0PC  plan-1  H71  0.020
 0PC  plan-1  H81  0.020
 0PC  plan-2  CB   0.020
 0PC  plan-2  CG   0.020
 0PC  plan-2  CD1  0.020
 0PC  plan-2  CD2  0.020
 0PC  plan-2  CE1  0.020
 0PC  plan-2  CE2  0.020
 0PC  plan-2  CZ   0.020
 0PC  plan-2  HD1  0.020
 0PC  plan-2  HD2  0.020
 0PC  plan-2  HE1  0.020
 0PC  plan-2  HE2  0.020
 0PC  plan-2  HZ   0.020
 0PC  plan-3  CA   0.020
 0PC  plan-3  C    0.020
 0PC  plan-3  O    0.020
 0PC  plan-3  N1   0.020
 0PC  plan-3  CA1  0.020
 0PC  plan-3  H1   0.020
 0PC  plan-4  CA1  0.020
 0PC  plan-4  C9   0.020
 0PC  plan-4  O3   0.020
 0PC  plan-4  CM   0.020
 0PC  plan-5  C1   0.020
 0PC  plan-5  O1   0.020
 0PC  plan-5  O2   0.020
 0PC  plan-5  N    0.020

