# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:47:17 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](CC(O)=O)C(=O)NCc1ccccc1
#
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
 0ZB  0ZB  N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine  peptide  52  27  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0ZB
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
 0ZB  N     N  NH1   0  -0.369   3.4314  -1.1467   1.3931
 0ZB  OH    O  OH1   0  -0.536   3.8621  -2.4042   1.6787
 0ZB  C1    C  C     0   0.538   3.3728  -0.7258   0.1191
 0ZB  O1    O  O     0  -0.458   3.5746  -1.4390  -0.8451
 0ZB  CA    C  CH1   0  -0.566   2.9726   0.7369  -0.0227
 0ZB  CB    C  CH2   0  -0.390   4.0525   1.5225  -0.7593
 0ZB  CG    C  CH1   0  -0.250   5.3888   1.6082  -0.0183
 0ZB  CD1   C  CH3   0  -0.650   6.4048   2.3361  -0.8928
 0ZB  CD2   C  CH3   0  -0.658   5.2612   2.3032   1.3339
 0ZB  C     C  C     0   0.598   1.6376   0.7415  -0.7647
 0ZB  O     O  O     0  -0.461   1.5230   1.0918  -1.9231
 0ZB  N1    N  NH1   0  -0.632   0.6147   0.2853  -0.0122
 0ZB  CA1   C  CH1   0  -0.240  -0.7091   0.0216  -0.5104
 0ZB  C2    C  C     0   0.580  -1.7384   0.8383   0.2695
 0ZB  O2    O  O     0  -0.488  -1.6039   1.0317   1.4678
 0ZB  CB1   C  CH2   0  -0.545  -1.0350  -1.4708  -0.3549
 0ZB  CG1   C  C     0   0.540  -0.0036  -2.2776  -1.1036
 0ZB  OD1   O  O     0  -0.438   0.1757  -2.1903  -2.2921
 0ZB  OD2   O  OH1   0  -0.582   0.6991  -3.0760  -0.3125
 0ZB  N2    N  NH1   0  -0.617  -2.7752   1.2655  -0.4599
 0ZB  C3    C  CH2   0  -0.393  -3.9256   1.9563   0.0864
 0ZB  C11   C  CR6   0   0.126  -5.1215   1.0494   0.2341
 0ZB  C21   C  CR16  0  -0.292  -5.1169   0.0250   1.1800
 0ZB  C31   C  CR16  0  -0.241  -6.2072  -0.8225   1.3062
 0ZB  C4    C  CR16  0  -0.266  -7.3200  -0.6560   0.4886
 0ZB  C5    C  CR16  0  -0.241  -7.3336   0.3620  -0.4537
 0ZB  C6    C  CR16  0  -0.306  -6.2375   1.2084  -0.5795
 0ZB  HN    H  HNH1  0   0.420   3.3885  -0.5170   2.1820
 0ZB  HOH   H  HOH1  0   0.477   3.0673  -2.9458   1.7761
 0ZB  HA    H  HCH1  0   0.298   2.7994   1.1806   0.9632
 0ZB  HB1   H  HCH2  0   0.241   4.2131   1.0735  -1.7418
 0ZB  HB2   H  HCH2  0   0.238   3.6838   2.5366  -0.9391
 0ZB  HG    H  HCH1  0   0.225   5.7656   0.5923   0.1526
 0ZB  HD11  H  HCH3  0   0.216   6.0687   3.3523  -1.1129
 0ZB  HD12  H  HCH3  0   0.228   7.3732   2.4087  -0.3955
 0ZB  HD13  H  HCH3  0   0.227   6.5562   1.8230  -1.8439
 0ZB  HD21  H  HCH3  0   0.219   4.8562   3.3116   1.2162
 0ZB  HD22  H  HCH3  0   0.221   4.6120   1.7656   2.0268
 0ZB  HD23  H  HCH3  0   0.234   6.2357   2.3938   1.8165
 0ZB  H     H  HNH1  0   0.402   0.7801   0.0808   0.9624
 0ZB  HA1   H  HCH1  0   0.300  -0.7335   0.2897  -1.5668
 0ZB  HB21  H  HCH2  0   0.282  -1.0576  -1.7434   0.7009
 0ZB  HB3   H  HCH2  0   0.301  -2.0199  -1.6817  -0.7777
 0ZB  HD2   H  HOH1  0   0.480   1.3752  -3.5428  -0.8279
 0ZB  HN2   H  HNH1  0   0.410  -2.7981   1.0428  -1.4429
 0ZB  H1    H  HCH2  0   0.272  -3.6421   2.3766   1.0505
 0ZB  H2A   H  HCH2  0   0.275  -4.1680   2.7916  -0.5710
 0ZB  H2    H  HCR6  0   0.251  -4.2581  -0.1055   1.8280
 0ZB  H3    H  HCR6  0   0.257  -6.1921  -1.6121   2.0463
 0ZB  H4    H  HCR6  0   0.257  -8.1722  -1.3154   0.5901
 0ZB  H5    H  HCR6  0   0.256  -8.1961   0.5001  -1.0932
 0ZB  H6    H  HCR6  0   0.254  -6.2532   1.9999  -1.3196

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
 0ZB  N    OH    single    1.360  0.020  1.360
 0ZB  N    C1    single    1.343  0.020  1.343
 0ZB  N    HN    single    0.860  0.020  1.020
 0ZB  OH   HOH   single    0.850  0.020  0.980
 0ZB  C1   O1    double    1.216  0.020  1.216
 0ZB  C1   CA    single    1.523  0.020  1.523
 0ZB  CA   CB    single    1.521  0.033  1.521
 0ZB  CA   C     single    1.525  0.021  1.525
 0ZB  CA   HA    single    0.970  0.020  0.970
 0ZB  CB   CG    single    1.530  0.020  1.530
 0ZB  CB   HB1   single    0.970  0.020  1.090
 0ZB  CB   HB2   single    0.970  0.020  1.090
 0ZB  CG   CD1   single    1.525  0.020  1.525
 0ZB  CG   CD2   single    1.526  0.020  1.526
 0ZB  CG   HG    single    0.970  0.020  1.090
 0ZB  CD1  HD11  single    0.970  0.020  1.090
 0ZB  CD1  HD12  single    0.970  0.020  1.090
 0ZB  CD1  HD13  single    0.970  0.020  1.090
 0ZB  CD2  HD21  single    0.970  0.020  1.090
 0ZB  CD2  HD22  single    0.970  0.020  1.090
 0ZB  CD2  HD23  single    0.970  0.020  1.090
 0ZB  C    O     double    1.231  0.020  1.231
 0ZB  N1   CA1   single    1.439  0.020  1.439
 0ZB  N1   H     single    0.860  0.020  1.020
 0ZB  CA1  C2    single    1.528  0.020  1.528
 0ZB  CA1  CB1   single    1.535  0.020  1.535
 0ZB  CA1  HA1   single    0.970  0.020  1.090
 0ZB  C2   O2    double    1.221  0.020  1.221
 0ZB  CB1  CG1   single    1.508  0.020  1.508
 0ZB  CB1  HB21  single    0.970  0.020  1.090
 0ZB  CB1  HB3   single    0.970  0.020  1.090
 0ZB  CG1  OD1   double    1.205  0.020  1.205
 0ZB  CG1  OD2   single    1.326  0.020  1.326
 0ZB  OD2  HD2   single    0.850  0.020  0.980
 0ZB  N2   C3    single    1.449  0.020  1.449
 0ZB  N2   HN2   single    0.860  0.020  1.020
 0ZB  C3   C11   single    1.508  0.020  1.508
 0ZB  C3   H1    single    0.970  0.020  1.090
 0ZB  C3   H2A   single    0.970  0.020  1.090
 0ZB  C11  C21   aromatic  1.394  0.020  1.394
 0ZB  C11  C6    aromatic  1.390  0.020  1.390
 0ZB  C21  C31   aromatic  1.387  0.020  1.387
 0ZB  C21  H2    single    0.930  0.020  1.080
 0ZB  C31  C4    aromatic  1.391  0.020  1.391
 0ZB  C31  H3    single    0.930  0.020  1.080
 0ZB  C4   C5    aromatic  1.387  0.020  1.387
 0ZB  C4   H4    single    0.930  0.020  1.080
 0ZB  C5   C6    aromatic  1.390  0.020  1.390
 0ZB  C5   H5    single    0.930  0.020  1.080
 0ZB  C6   H6    single    0.930  0.020  1.080
 0ZB  C    N1    single    1.349  0.020  1.349
 0ZB  C2   N2    single    1.338  0.020  1.338

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
 0ZB  HN    N    C1    122.93  3.000
 0ZB  HN    N    OH    115.20  3.000
 0ZB  C1    N    OH    120.20  3.000
 0ZB  HOH   OH   N     106.19  3.000
 0ZB  CA    C1   O1    122.21  3.000
 0ZB  CA    C1   N     113.63  3.000
 0ZB  O1    C1   N     124.13  3.000
 0ZB  HA    CA   C     110.00  3.000
 0ZB  HA    CA   CB    109.00  3.000
 0ZB  C     CA   CB    110.50  1.500
 0ZB  HA    CA   C1    110.30  3.000
 0ZB  C     CA   C1    106.13  3.000
 0ZB  CB    CA   C1    110.71  3.000
 0ZB  HB2   CB   HB1   106.43  3.000
 0ZB  HB2   CB   CG    108.78  3.000
 0ZB  HB1   CB   CG    109.29  3.000
 0ZB  HB2   CB   CA    108.56  3.000
 0ZB  HB1   CB   CA    109.07  3.000
 0ZB  CG    CB   CA    114.41  3.000
 0ZB  HG    CG   CD2   108.21  3.000
 0ZB  HG    CG   CD1   107.61  3.000
 0ZB  CD2   CG   CD1   110.27  3.000
 0ZB  HG    CG   CB    108.87  3.000
 0ZB  CD2   CG   CB    112.44  3.000
 0ZB  CD1   CG   CB    109.31  3.000
 0ZB  HD13  CD1  HD12  107.78  3.000
 0ZB  HD13  CD1  HD11  107.72  3.000
 0ZB  HD12  CD1  HD11  107.64  3.000
 0ZB  HD13  CD1  CG    111.58  3.000
 0ZB  HD12  CD1  CG    111.20  3.000
 0ZB  HD11  CD1  CG    110.75  3.000
 0ZB  HD23  CD2  HD22  106.95  3.000
 0ZB  HD23  CD2  HD21  107.57  3.000
 0ZB  HD22  CD2  HD21  107.60  3.000
 0ZB  HD23  CD2  CG    110.80  3.000
 0ZB  HD22  CD2  CG    112.84  3.000
 0ZB  HD21  CD2  CG    110.84  3.000
 0ZB  N1    C    O     123.88  3.000
 0ZB  N1    C    CA    112.99  3.000
 0ZB  O     C    CA    120.80  1.700
 0ZB  H     N1   CA1   116.61  3.000
 0ZB  H     N1   C     118.87  3.000
 0ZB  CA1   N1   C     124.49  3.000
 0ZB  HA1   CA1  CB1   109.41  3.000
 0ZB  HA1   CA1  C2    110.37  3.000
 0ZB  CB1   CA1  C2    108.95  3.000
 0ZB  HA1   CA1  N1    108.13  3.000
 0ZB  CB1   CA1  N1    109.78  3.000
 0ZB  C2    CA1  N1    110.19  3.000
 0ZB  N2    C2   O2    124.73  3.000
 0ZB  N2    C2   CA1   114.49  3.000
 0ZB  O2    C2   CA1   120.75  3.000
 0ZB  HB3   CB1  HB21  107.92  3.000
 0ZB  HB3   CB1  CG1   108.73  3.000
 0ZB  HB21  CB1  CG1   111.16  3.000
 0ZB  HB3   CB1  CA1   109.87  3.000
 0ZB  HB21  CB1  CA1   110.20  3.000
 0ZB  CG1   CB1  CA1   108.93  3.000
 0ZB  OD2   CG1  OD1   123.60  3.000
 0ZB  OD2   CG1  CB1   112.85  3.000
 0ZB  OD1   CG1  CB1   123.54  3.000
 0ZB  HD2   OD2  CG1   110.01  3.000
 0ZB  HN2   N2   C3    117.06  3.000
 0ZB  HN2   N2   C2    118.60  3.000
 0ZB  C3    N2   C2    124.20  3.000
 0ZB  H2A   C3   H1    107.21  3.000
 0ZB  H2A   C3   C11   110.09  3.000
 0ZB  H1    C3   C11   110.60  3.000
 0ZB  H2A   C3   N2    108.33  3.000
 0ZB  H1    C3   N2    108.12  3.000
 0ZB  C11   C3   N2    112.33  3.000
 0ZB  C6    C11  C21   118.92  3.000
 0ZB  C6    C11  C3    120.70  3.000
 0ZB  C21   C11  C3    120.37  3.000
 0ZB  H2    C21  C31   119.68  3.000
 0ZB  H2    C21  C11   119.78  3.000
 0ZB  C31   C21  C11   120.54  3.000
 0ZB  H3    C31  C4    120.03  3.000
 0ZB  H3    C31  C21   119.81  3.000
 0ZB  C4    C31  C21   120.16  3.000
 0ZB  H4    C4   C5    120.20  3.000
 0ZB  H4    C4   C31   120.13  3.000
 0ZB  C5    C4   C31   119.67  3.000
 0ZB  H5    C5   C6    119.80  3.000
 0ZB  H5    C5   C4    120.18  3.000
 0ZB  C6    C5   C4    120.02  3.000
 0ZB  H6    C6   C5    119.67  3.000
 0ZB  H6    C6   C11   119.65  3.000
 0ZB  C5    C6   C11   120.68  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
 0ZB  CONST_01  C4    C31  C21  C11     0.00   0.0  0
 0ZB  CONST_02  C4    C5   C6   C11     0.00   0.0  0
 0ZB  CONST_03  C5    C6   C11  C21     0.00   0.0  0
 0ZB  CONST_04  C5    C4   C31  C21     0.00   0.0  0
 0ZB  CONST_05  C6    C11  C21  C31     0.00   0.0  0
 0ZB  CONST_06  C6    C5   C4   C31     0.00   0.0  0
 0ZB  CONST_07  C31   C21  C11  C3    180.00   0.0  0
 0ZB  CONST_08  C5    C6   C11  C3    180.00   0.0  0
 0ZB  CONST_09  H3    C31  C21  C11   180.00   0.0  0
 0ZB  CONST_10  H5    C5   C6   C11   180.00   0.0  0
 0ZB  CONST_11  H6    C6   C11  C21   180.00   0.0  0
 0ZB  CONST_12  H4    C4   C31  C21   180.00   0.0  0
 0ZB  CONST_13  H2    C21  C31  C4    180.00   0.0  0
 0ZB  CONST_14  O1    C1   N    OH      0.00   0.0  0
 0ZB  CONST_15  CA    C1   N    OH    180.00   0.0  0
 0ZB  CONST_16  CA1   N1   C    CA    180.00   0.0  0
 0ZB  CONST_17  CA1   N1   C    O       0.00   0.0  0
 0ZB  CONST_18  C3    N2   C2   CA1   180.00   0.0  0
 0ZB  CONST_19  C3    N2   C2   O2      0.00   0.0  0
 0ZB  CONST_20  HN    N    C1   O1    180.00   0.0  0
 0ZB  CONST_21  H     N1   C    CA      0.00   0.0  0
 0ZB  CONST_22  HN2   N2   C2   CA1     0.00   0.0  0
 0ZB  CONST_23  HD2   OD2  CG1  CB1   180.00   0.0  0
 0ZB  Var_01    C21   C11  C3   N2     68.76  30.0  2
 0ZB  Var_02    C11   C3   N2   C2   -101.74  30.0  3
 0ZB  Var_03    CD1   CG   CB   CA    176.37  30.0  3
 0ZB  Var_04    OD1   CG1  CB1  CA1   -61.10  30.0  3
 0ZB  Var_05    HD11  CD1  CG   CB     60.75  30.0  3
 0ZB  Var_06    HD21  CD2  CG   CB    -57.84  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
 0ZB  chir_01  CA   C1  CB   C   negativ
 0ZB  chir_02  CA1  N1  CB1  C2  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
 0ZB  plan-1  C3   0.020
 0ZB  plan-1  C11  0.020
 0ZB  plan-1  C21  0.020
 0ZB  plan-1  C31  0.020
 0ZB  plan-1  C4   0.020
 0ZB  plan-1  C5   0.020
 0ZB  plan-1  C6   0.020
 0ZB  plan-1  H2   0.020
 0ZB  plan-1  H3   0.020
 0ZB  plan-1  H4   0.020
 0ZB  plan-1  H5   0.020
 0ZB  plan-1  H6   0.020
 0ZB  plan-2  N    0.020
 0ZB  plan-2  OH   0.020
 0ZB  plan-2  C1   0.020
 0ZB  plan-2  O1   0.020
 0ZB  plan-2  CA   0.020
 0ZB  plan-2  HN   0.020
 0ZB  plan-3  CA   0.020
 0ZB  plan-3  C    0.020
 0ZB  plan-3  O    0.020
 0ZB  plan-3  N1   0.020
 0ZB  plan-3  CA1  0.020
 0ZB  plan-3  H    0.020
 0ZB  plan-4  CA1  0.020
 0ZB  plan-4  C2   0.020
 0ZB  plan-4  O2   0.020
 0ZB  plan-4  N2   0.020
 0ZB  plan-4  C3   0.020
 0ZB  plan-4  HN2  0.020
 0ZB  plan-5  CB1  0.020
 0ZB  plan-5  CG1  0.020
 0ZB  plan-5  OD1  0.020
 0ZB  plan-5  OD2  0.020
 0ZB  plan-5  HD2  0.020

