# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 00:09:59 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 3-methyl-L-valyl-L-prolyl-L-isoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C(O)=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
 0QG  0QG  3-methyl-L-valyl-L-prolyl-L-isoleucine  peptide  54  24  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0QG
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
 0QG  N     N  NH2    0  -0.793   -6.2221  19.2387   7.3564
 0QG  CA    C  CH1    0  -0.185   -6.8924  19.8799   6.2372
 0QG  CB    C  CT     0  -0.093   -6.6057  21.3990   6.0183
 0QG  CG1   C  CH3    0  -0.652   -5.1128  21.7249   5.9817
 0QG  CG2   C  CH3    0  -0.651   -7.2435  22.1650   7.1814
 0QG  CG3   C  CH3    0  -0.669   -7.2568  21.8664   4.7143
 0QG  C     C  C      0   0.572   -6.5485  19.0538   5.0028
 0QG  O     O  O      0  -0.494   -5.3758  18.8644   4.6960
 0QG  N1    N  NT     0  -0.465   -7.5599  18.5386   4.2781
 0QG  CA1   C  CH1    0  -0.230   -7.2844  17.7247   3.0973
 0QG  C1    C  C      0   0.570   -7.0499  18.6437   1.8952
 0QG  O1    O  O      0  -0.503   -7.9801  19.2476   1.3691
 0QG  CB1   C  CH2    0  -0.463   -8.5458  16.8762   2.9537
 0QG  CG    C  CH2    0  -0.470   -9.6592  17.7483   3.5253
 0QG  CD    C  CH2    0  -0.285   -8.9794  18.5390   4.6409
 0QG  N2    N  NH1    0  -0.628   -5.7833  18.7286   1.4928
 0QG  CA2   C  CH1    0  -0.177   -5.3017  19.5486   0.4024
 0QG  C2    C  C      0   0.415   -3.9097  19.0153  -0.0251
 0QG  O2    O  O      0  -0.597   -3.3184  18.2820   0.7941
 0QG  CB2   C  CH1    0  -0.226   -5.2620  21.0425   0.8014
 0QG  CG11  C  CH2    0  -0.408   -5.1335  21.9689  -0.4095
 0QG  CG21  C  CH3    0  -0.681   -4.1973  21.3279   1.8567
 0QG  CD1   C  CH3    0  -0.667   -5.4314  23.4277  -0.0852
 0QG  OXT   O  OC    -1  -0.587   -3.4995  19.3803  -1.1402
 0QG  H     H  HNH2   0   0.347   -5.2177  19.3042   7.2507
 0QG  H2    H  HNH2   0   0.352   -6.4561  19.7095   8.2207
 0QG  HA    H  HCH1   0   0.258   -7.9638  19.8091   6.4378
 0QG  HG11  H  HCH3   0   0.239   -4.6064  21.2603   5.1372
 0QG  HG12  H  HCH3   0   0.222   -4.9772  22.8050   5.8963
 0QG  HG13  H  HCH3   0   0.217   -4.6062  21.4113   6.8963
 0QG  HG21  H  HCH3   0   0.222   -6.8055  21.8875   8.1422
 0QG  HG22  H  HCH3   0   0.230   -7.0931  23.2393   7.0594
 0QG  HG23  H  HCH3   0   0.225   -8.3194  21.9840   7.2373
 0QG  HG31  H  HCH3   0   0.229   -8.3251  21.6389   4.6906
 0QG  HG32  H  HCH3   0   0.232   -7.1532  22.9480   4.6082
 0QG  HG33  H  HCH3   0   0.239   -6.7959  21.4121   3.8346
 0QG  HA1   H  HCH1   0   0.273   -6.4073  17.0997   3.2750
 0QG  HB2   H  HCH2   0   0.256   -8.7297  16.5641   1.9265
 0QG  HB3   H  HCH2   0   0.248   -8.4279  15.9715   3.5532
 0QG  HG2   H  HCH2   0   0.246  -10.0493  18.4195   2.7631
 0QG  HG3   H  HCH2   0   0.248  -10.4933  17.1622   3.9093
 0QG  HD2   H  HCH2   0   0.248   -9.1205  18.0524   5.6086
 0QG  HD3   H  HCH2   0   0.254   -9.3744  19.5520   4.7156
 0QG  H1    H  HNH1   0   0.384   -5.0626  18.2069   1.9713
 0QG  HA2   H  HCH1   0   0.230   -5.9903  19.4464  -0.4424
 0QG  HB    H  HCH1   0   0.221   -6.2391  21.2572   1.2491
 0QG  HG14  H  HCH2   0   0.214   -4.1341  21.8834  -0.8392
 0QG  HG15  H  HCH2   0   0.210   -5.8281  21.6341  -1.1864
 0QG  HG24  H  HCH3   0   0.216   -3.1902  21.2654   1.4383
 0QG  HG25  H  HCH3   0   0.226   -4.3162  22.3285   2.2732
 0QG  HG26  H  HCH3   0   0.228   -4.2572  20.6284   2.6912
 0QG  HD11  H  HCH3   0   0.218   -4.7060  23.8524   0.6098
 0QG  HD12  H  HCH3   0   0.224   -5.4096  24.0412  -0.9870
 0QG  HD13  H  HCH3   0   0.212   -6.4210  23.5387   0.3635

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
 0QG  N     CA    single  1.458  0.019  1.458
 0QG  N     H     single  0.860  0.020  0.860
 0QG  N     H2    single  0.890  0.020  1.040
 0QG  CA    CB    single  1.521  0.033  1.521
 0QG  CA    C     single  1.525  0.021  1.525
 0QG  CA    HA    single  0.970  0.020  0.970
 0QG  CB    CG1   single  1.529  0.020  1.529
 0QG  CB    CG2   single  1.532  0.020  1.532
 0QG  CB    CG3   single  1.531  0.020  1.531
 0QG  CG1   HG11  single  0.970  0.020  1.090
 0QG  CG1   HG12  single  0.970  0.020  1.090
 0QG  CG1   HG13  single  0.970  0.020  1.090
 0QG  CG2   HG21  single  0.970  0.020  1.090
 0QG  CG2   HG22  single  0.970  0.020  1.090
 0QG  CG2   HG23  single  0.970  0.020  1.090
 0QG  CG3   HG31  single  0.970  0.020  1.090
 0QG  CG3   HG32  single  0.970  0.020  1.090
 0QG  CG3   HG33  single  0.970  0.020  1.090
 0QG  C     O     double  1.231  0.020  1.231
 0QG  N1    CA1   single  1.460  0.020  1.460
 0QG  N1    CD    single  1.465  0.020  1.465
 0QG  CA1   C1    single  1.531  0.020  1.531
 0QG  CA1   CB1   single  1.527  0.020  1.527
 0QG  CA1   HA1   single  0.970  0.020  1.090
 0QG  C1    O1    double  1.228  0.020  1.228
 0QG  CB1   CG    single  1.525  0.020  1.525
 0QG  CB1   HB2   single  0.970  0.020  1.090
 0QG  CB1   HB3   single  0.970  0.020  1.090
 0QG  CG    CD    single  1.527  0.020  1.527
 0QG  CG    HG2   single  0.970  0.020  1.090
 0QG  CG    HG3   single  0.970  0.020  1.090
 0QG  CD    HD2   single  0.970  0.020  1.090
 0QG  CD    HD3   single  0.970  0.020  1.090
 0QG  N2    CA2   single  1.447  0.020  1.447
 0QG  N2    H1    single  0.860  0.020  1.020
 0QG  CA2   C2    single  1.551  0.020  1.551
 0QG  CA2   CB2   single  1.547  0.020  1.547
 0QG  CA2   HA2   single  0.970  0.020  1.090
 0QG  C2    O2    deloc   1.248  0.020  1.248
 0QG  C2    OXT   deloc   1.243  0.020  1.243
 0QG  CB2   CG11  single  1.530  0.020  1.530
 0QG  CB2   CG21  single  1.526  0.020  1.526
 0QG  CB2   HB    single  0.970  0.020  1.090
 0QG  CG11  CD1   single  1.524  0.020  1.524
 0QG  CG11  HG14  single  0.970  0.020  1.090
 0QG  CG11  HG15  single  0.970  0.020  1.090
 0QG  CG21  HG24  single  0.970  0.020  1.090
 0QG  CG21  HG25  single  0.970  0.020  1.090
 0QG  CG21  HG26  single  0.970  0.020  1.090
 0QG  CD1   HD11  single  0.970  0.020  1.090
 0QG  CD1   HD12  single  0.970  0.020  1.090
 0QG  CD1   HD13  single  0.970  0.020  1.090
 0QG  C     N1    single  1.347  0.020  1.347
 0QG  C1    N2    single  1.332  0.020  1.332

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
 0QG  H2    N     H     106.78  3.000
 0QG  H2    N     CA    110.24  3.000
 0QG  H     N     CA    114.00  3.000
 0QG  HA    CA    C     110.00  3.000
 0QG  HA    CA    CB    109.00  3.000
 0QG  C     CA    CB    110.50  1.500
 0QG  HA    CA    N     110.00  3.000
 0QG  C     CA    N     111.00  2.800
 0QG  CB    CA    N     110.40  1.500
 0QG  CG3   CB    CG2   108.48  3.000
 0QG  CG3   CB    CG1   109.27  3.000
 0QG  CG2   CB    CG1   108.55  3.000
 0QG  CG3   CB    CA    109.78  3.000
 0QG  CG2   CB    CA    107.67  3.000
 0QG  CG1   CB    CA    112.97  3.000
 0QG  HG13  CG1   HG12  106.99  3.000
 0QG  HG13  CG1   HG11  108.15  3.000
 0QG  HG12  CG1   HG11  107.68  3.000
 0QG  HG13  CG1   CB    111.84  3.000
 0QG  HG12  CG1   CB    109.52  3.000
 0QG  HG11  CG1   CB    112.44  3.000
 0QG  HG23  CG2   HG22  107.73  3.000
 0QG  HG23  CG2   HG21  107.94  3.000
 0QG  HG22  CG2   HG21  107.05  3.000
 0QG  HG23  CG2   CB    111.47  3.000
 0QG  HG22  CG2   CB    110.48  3.000
 0QG  HG21  CG2   CB    111.97  3.000
 0QG  HG33  CG3   HG32  107.09  3.000
 0QG  HG33  CG3   HG31  107.98  3.000
 0QG  HG32  CG3   HG31  107.28  3.000
 0QG  HG33  CG3   CB    112.31  3.000
 0QG  HG32  CG3   CB    110.18  3.000
 0QG  HG31  CG3   CB    111.77  3.000
 0QG  N1    C     O     121.62  3.000
 0QG  N1    C     CA    118.27  3.000
 0QG  O     C     CA    120.80  1.700
 0QG  CD    N1    CA1   112.53  3.000
 0QG  CD    N1    C     126.46  3.000
 0QG  CA1   N1    C     120.44  3.000
 0QG  HA1   CA1   CB1   111.15  3.000
 0QG  HA1   CA1   C1    110.39  3.000
 0QG  CB1   CA1   C1    112.72  3.000
 0QG  HA1   CA1   N1    109.82  3.000
 0QG  CB1   CA1   N1    103.29  3.000
 0QG  C1    CA1   N1    109.22  3.000
 0QG  N2    C1    O1    124.05  3.000
 0QG  N2    C1    CA1   114.91  3.000
 0QG  O1    C1    CA1   121.05  3.000
 0QG  HB3   CB1   HB2   107.38  3.000
 0QG  HB3   CB1   CG    110.29  3.000
 0QG  HB2   CB1   CG    113.20  3.000
 0QG  HB3   CB1   CA1   108.64  3.000
 0QG  HB2   CB1   CA1   112.79  3.000
 0QG  CG    CB1   CA1   104.48  3.000
 0QG  HG3   CG    HG2   107.72  3.000
 0QG  HG3   CG    CD    111.22  3.000
 0QG  HG2   CG    CD    110.61  3.000
 0QG  HG3   CG    CB1   112.54  3.000
 0QG  HG2   CG    CB1   110.60  3.000
 0QG  CD    CG    CB1   104.17  3.000
 0QG  HD3   CD    HD2   107.85  3.000
 0QG  HD3   CD    CG    111.71  3.000
 0QG  HD2   CD    CG    111.04  3.000
 0QG  HD3   CD    N1    111.61  3.000
 0QG  HD2   CD    N1    110.15  3.000
 0QG  CG    CD    N1    104.50  3.000
 0QG  H1    N2    CA2   114.34  3.000
 0QG  H1    N2    C1    120.16  3.000
 0QG  CA2   N2    C1    125.49  3.000
 0QG  HA2   CA2   CB2   107.78  3.000
 0QG  HA2   CA2   C2    108.65  3.000
 0QG  CB2   CA2   C2    112.35  3.000
 0QG  HA2   CA2   N2    108.62  3.000
 0QG  CB2   CA2   N2    111.19  3.000
 0QG  C2    CA2   N2    108.16  3.000
 0QG  OXT   C2    O2    127.22  3.000
 0QG  OXT   C2    CA2   116.27  3.000
 0QG  O2    C2    CA2   116.50  3.000
 0QG  HB    CB2   CG21  107.63  3.000
 0QG  HB    CB2   CG11  106.24  3.000
 0QG  CG21  CB2   CG11  112.06  3.000
 0QG  HB    CB2   CA2   105.76  3.000
 0QG  CG21  CB2   CA2   112.14  3.000
 0QG  CG11  CB2   CA2   112.51  3.000
 0QG  HG15  CG11  HG14  106.13  3.000
 0QG  HG15  CG11  CD1   108.65  3.000
 0QG  HG14  CG11  CD1   109.74  3.000
 0QG  HG15  CG11  CB2   108.86  3.000
 0QG  HG14  CG11  CB2   109.95  3.000
 0QG  CD1   CG11  CB2   113.25  3.000
 0QG  HG26  CG21  HG25  106.87  3.000
 0QG  HG26  CG21  HG24  107.88  3.000
 0QG  HG25  CG21  HG24  107.42  3.000
 0QG  HG26  CG21  CB2   111.77  3.000
 0QG  HG25  CG21  CB2   111.08  3.000
 0QG  HG24  CG21  CB2   111.57  3.000
 0QG  HD13  CD1   HD12  107.49  3.000
 0QG  HD13  CD1   HD11  107.54  3.000
 0QG  HD12  CD1   HD11  107.12  3.000
 0QG  HD13  CD1   CG11  111.21  3.000
 0QG  HD12  CD1   CG11  111.01  3.000
 0QG  HD11  CD1   CG11  112.23  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
 0QG  CONST_01  CA1   N1   C     CA   180.00   0.0  0
 0QG  CONST_02  CD    N1   C     CA     0.00   0.0  0
 0QG  CONST_03  CA1   N1   C     O      0.00   0.0  0
 0QG  CONST_04  CD    N1   C     O    180.00   0.0  0
 0QG  CONST_05  CA2   N2   C1    CA1  180.00   0.0  0
 0QG  CONST_06  H1    N2   C1    CA1    0.00   0.0  0
 0QG  CONST_07  CA2   N2   C1    O1     0.00   0.0  0
 0QG  Var_01    CB1   CG   CD    N1    23.42  30.0  1
 0QG  Var_02    CG    CD   N1    CA1   -4.77  30.0  1
 0QG  Var_03    HG11  CG1  CB    CA    64.23  30.0  3
 0QG  Var_04    HG21  CG2  CB    CA    62.31  30.0  3
 0QG  Var_05    HG31  CG3  CB    CA    54.73  30.0  3
 0QG  Var_06    HD11  CD1  CG11  CB2   64.81  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
 0QG  chir_01  CA   N    CB    C     negativ
 0QG  chir_02  CA1  N1   CB1   C1    negativ
 0QG  chir_03  CA2  N2   CB2   C2    negativ
 0QG  chir_04  CB2  CA2  CG11  CG21  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
 0QG  plan-1  CA   0.020
 0QG  plan-1  C    0.020
 0QG  plan-1  O    0.020
 0QG  plan-1  N1   0.020
 0QG  plan-1  CA1  0.020
 0QG  plan-1  CD   0.020
 0QG  plan-2  CA1  0.020
 0QG  plan-2  C1   0.020
 0QG  plan-2  O1   0.020
 0QG  plan-2  N2   0.020
 0QG  plan-2  CA2  0.020
 0QG  plan-2  H1   0.020
 0QG  plan-3  CA2  0.020
 0QG  plan-3  C2   0.020
 0QG  plan-3  O2   0.020
 0QG  plan-3  OXT  0.020

