# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 20:40:59 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)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
 0G7  0G7  "D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide"  peptide  62  31  .  2022-09-22  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_0G7
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
 0G7  N     N   NH2   0  -0.762  -3.8877  -0.8734   2.0182
 0G7  CA    C   CH1   0  -0.213  -3.6735  -0.4544   0.6560
 0G7  C     C   C     0   0.529  -2.2094  -0.5274   0.2129
 0G7  O     O   O     0  -0.496  -1.4157  -1.2779   0.7673
 0G7  CB    C   CH2   0  -0.537  -4.5110  -1.3190  -0.3051
 0G7  CG    C   CR6   0   0.162  -5.9852  -1.1546  -0.0778
 0G7  CD1   C   CR16  0  -0.312  -6.6801  -0.1291  -0.7155
 0G7  CD2   C   CR16  0  -0.301  -6.6837  -1.9934   0.7861
 0G7  CE1   C   CR16  0  -0.241  -8.0387   0.0567  -0.4968
 0G7  CE2   C   CR16  0  -0.245  -8.0431  -1.8151   1.0057
 0G7  CZ    C   CR16  0  -0.273  -8.7250  -0.7872   0.3667
 0G7  N1    N   NT    0  -0.459  -1.8364   0.2262  -0.8367
 0G7  CA1   C   CH1   0  -0.223  -0.4728   0.1597  -1.3140
 0G7  C1    C   C     0   0.593   0.4888   0.7498  -0.2926
 0G7  O1    O   O     0  -0.483   0.1581   1.6002   0.5175
 0G7  CB1   C   CH2   0  -0.471  -0.4957   1.0177  -2.5876
 0G7  CG1   C   CH2   0  -0.472  -1.5970   2.0343  -2.3136
 0G7  CD    C   CH2   0  -0.280  -2.6329   1.2325  -1.5343
 0G7  N2    N   NH1   0  -0.650   1.7549   0.3144  -0.3966
 0G7  CA2   C   CH1   0  -0.166   2.8044   0.9209   0.3775
 0G7  C2    C   C     0   0.417   2.8719   2.4198   0.0938
 0G7  O2    O   O     0  -0.360   2.7194   2.8741  -1.0072
 0G7  CB2   C   CH2   0  -0.471   4.1572   0.2937   0.0365
 0G7  CG2   C   CH2   0  -0.456   4.2328  -1.1814   0.4114
 0G7  CD3   C   CH2   0  -0.265   5.5925  -1.7701   0.0669
 0G7  NE    N   NH1   0  -0.631   5.6333  -3.1681   0.4245
 0G7  CZ1   C   C     0   0.530   6.6050  -4.0529   0.0464
 0G7  NH1   N   NH2   0  -0.838   7.4291  -3.6279  -0.9706
 0G7  NH2   N   N     0  -0.728   6.6277  -5.2184   0.5887
 0G7  C3    C   CH2   0  -0.578   3.1749   3.2538   1.3111
 0G7  CL1   CL  CL    0  -0.129   3.4807   4.9534   0.9116
 0G7  HN    H   HNH2  0   0.339  -3.4904  -1.7936   2.1642
 0G7  HNA   H   HNH2  0   0.351  -3.3995  -0.2534   2.6522
 0G7  HA    H   HCH1  0   0.262  -4.0213   0.5792   0.5744
 0G7  HB    H   HCH2  0   0.264  -4.2736  -1.0562  -1.3383
 0G7  HBA   H   HCH2  0   0.260  -4.2161  -2.3649  -0.1776
 0G7  HD1   H   HCR6  0   0.242  -6.1522   0.5310  -1.3959
 0G7  HD2   H   HCR6  0   0.241  -6.1606  -2.7990   1.2863
 0G7  HE1   H   HCR6  0   0.252  -8.5620   0.8576  -1.0033
 0G7  HE2   H   HCR6  0   0.252  -8.5718  -2.4793   1.6776
 0G7  HZ    H   HCR6  0   0.253  -9.7846  -0.6474   0.5379
 0G7  HA1   H   HCH1  0   0.291  -0.1849  -0.8706  -1.5379
 0G7  HB1   H   HCH2  0   0.264   0.4716   1.4712  -2.8029
 0G7  HB1A  H   HCH2  0   0.262  -0.7579   0.3859  -3.4377
 0G7  HG1   H   HCH2  0   0.260  -2.0154   2.4580  -3.2250
 0G7  H31   H   HCH2  0   0.248  -1.2205   2.8578  -1.7054
 0G7  HD    H   HCH2  0   0.243  -3.3515   0.7584  -2.2097
 0G7  H29   H   HCH2  0   0.260  -3.1911   1.8581  -0.8389
 0G7  HN2   H   HNH1  0   0.411   1.9977  -0.3385  -1.1255
 0G7  HA2   H   HCH1  0   0.281   2.6122   0.7714   1.4460
 0G7  HB2   H   HCH2  0   0.255   4.3523   0.4259  -1.0320
 0G7  HB2A  H   HCH2  0   0.262   4.9411   0.8406   0.5666
 0G7  HG2   H   HCH2  0   0.242   4.0410  -1.2928   1.4831
 0G7  HG2A  H   HCH2  0   0.241   3.4620  -1.7538  -0.1105
 0G7  HD3   H   HCH2  0   0.224   6.3786  -1.1877   0.5663
 0G7  HD3A  H   HCH2  0   0.236   5.7515  -1.6663  -1.0093
 0G7  HNE   H   HNH1  0   0.378   5.1803  -3.4196   1.2886
 0G7  HNH1  H   HNH2  0   0.397   7.6745  -2.6510  -1.0027
 0G7  HNHA  H   HNH2  0   0.388   8.2262  -4.2187  -1.1427
 0G7  HNH2  H   H     0   0.312   7.3862  -5.7724   0.2104
 0G7  H3    H   HCH2  0   0.325   2.3188   3.1971   1.9856
 0G7  H3A   H   HCH2  0   0.315   4.0381   2.8548   1.8457

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
 0G7  C    O     double    1.231  0.020  1.231
 0G7  N    CA    single    1.458  0.019  1.458
 0G7  N    HN    single    0.890  0.020  1.040
 0G7  N    HNA   single    0.890  0.020  1.040
 0G7  C1   CA1   single    1.522  0.020  1.522
 0G7  C1   O1    double    1.220  0.020  1.220
 0G7  N1   C     single    1.345  0.020  1.345
 0G7  N1   CA1   single    1.446  0.020  1.446
 0G7  C2   CA2   single    1.527  0.020  1.527
 0G7  C2   O2    double    1.201  0.020  1.201
 0G7  N2   C1    single    1.343  0.020  1.343
 0G7  N2   HN2   single    0.860  0.020  1.020
 0G7  C3   C2    single    1.506  0.020  1.506
 0G7  C3   CL1   single    1.773  0.020  1.773
 0G7  C3   H3    single    0.970  0.020  1.090
 0G7  C3   H3A   single    0.970  0.020  1.090
 0G7  CA   C     single    1.525  0.021  1.525
 0G7  CA   CB    single    1.521  0.033  1.521
 0G7  CA   HA    single    0.970  0.020  0.970
 0G7  CB   CG    single    1.501  0.020  1.501
 0G7  CB   HB    single    0.970  0.020  1.090
 0G7  CB   HBA   single    0.970  0.020  1.090
 0G7  CD   N1    single    1.461  0.020  1.461
 0G7  CD   CG1   single    1.524  0.020  1.524
 0G7  NE   CD3   single    1.444  0.020  1.444
 0G7  NE   CZ1   single    1.367  0.020  1.367
 0G7  NE   HNE   single    0.890  0.020  1.040
 0G7  CG   CD1   aromatic  1.393  0.020  1.393
 0G7  CG   CD2   aromatic  1.392  0.020  1.392
 0G7  CZ   HZ    single    0.930  0.020  1.080
 0G7  CA1  HA1   single    0.970  0.020  1.090
 0G7  CA2  N2    single    1.438  0.020  1.438
 0G7  CA2  CB2   single    1.530  0.020  1.530
 0G7  CA2  HA2   single    0.970  0.020  1.090
 0G7  CB1  CA1   single    1.536  0.020  1.536
 0G7  CB1  HB1   single    0.970  0.020  1.090
 0G7  CB1  HB1A  single    0.970  0.020  1.090
 0G7  CB2  HB2   single    0.970  0.020  1.090
 0G7  CB2  HB2A  single    0.970  0.020  1.090
 0G7  CD1  CE1   aromatic  1.389  0.020  1.389
 0G7  CD1  HD1   single    0.930  0.020  1.080
 0G7  CD2  CE2   aromatic  1.388  0.020  1.388
 0G7  CD2  HD2   single    0.930  0.020  1.080
 0G7  CD3  CG2   single    1.521  0.020  1.521
 0G7  CD3  HD3   single    0.970  0.020  1.090
 0G7  CD3  HD3A  single    0.970  0.020  1.090
 0G7  CE1  CZ    aromatic  1.389  0.020  1.389
 0G7  CE1  HE1   single    0.930  0.020  1.080
 0G7  CE2  CZ    aromatic  1.389  0.020  1.389
 0G7  CE2  HE2   single    0.930  0.020  1.080
 0G7  CG1  CB1   single    1.524  0.020  1.524
 0G7  CG2  CB2   single    1.524  0.020  1.524
 0G7  CG2  HG2   single    0.970  0.020  1.090
 0G7  CG2  HG2A  single    0.970  0.020  1.090
 0G7  NH1  HNH1  single    0.890  0.020  1.040
 0G7  NH1  HNHA  single    0.890  0.020  1.040
 0G7  NH2  CZ1   double    1.286  0.020  1.286
 0G7  NH2  HNH2  single    0.890  0.020  1.040
 0G7  CZ1  NH1   single    1.376  0.020  1.376
 0G7  CD   HD    single    0.970  0.020  1.090
 0G7  CD   H29   single    0.970  0.020  1.090
 0G7  CG1  HG1   single    0.970  0.020  1.090
 0G7  CG1  H31   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
 0G7  HNA   N    HN    106.08  3.000
 0G7  HNA   N    CA    110.01  3.000
 0G7  HN    N    CA    110.00  3.000
 0G7  HA    CA   CB    109.00  3.000
 0G7  HA    CA   C     110.00  3.000
 0G7  CB    CA   C     110.50  1.500
 0G7  HA    CA   N     110.00  3.000
 0G7  CB    CA   N     110.40  1.500
 0G7  C     CA   N     111.00  2.800
 0G7  N1    C    O     121.12  3.000
 0G7  N1    C    CA    117.66  3.000
 0G7  O     C    CA    120.80  1.700
 0G7  HBA   CB   HB    106.36  3.000
 0G7  HBA   CB   CG    110.60  3.000
 0G7  HB    CB   CG    109.29  3.000
 0G7  HBA   CB   CA    108.50  3.000
 0G7  HB    CB   CA    109.70  3.000
 0G7  CG    CB   CA    112.22  3.000
 0G7  CD2   CG   CD1   118.51  3.000
 0G7  CD2   CG   CB    121.39  3.000
 0G7  CD1   CG   CB    120.09  3.000
 0G7  HD1   CD1  CE1   119.56  3.000
 0G7  HD1   CD1  CG    119.48  3.000
 0G7  CE1   CD1  CG    120.96  3.000
 0G7  HD2   CD2  CE2   119.70  3.000
 0G7  HD2   CD2  CG    119.51  3.000
 0G7  CE2   CD2  CG    120.80  3.000
 0G7  HE1   CE1  CZ    120.10  3.000
 0G7  HE1   CE1  CD1   119.89  3.000
 0G7  CZ    CE1  CD1   120.01  3.000
 0G7  HE2   CE2  CZ    119.98  3.000
 0G7  HE2   CE2  CD2   119.83  3.000
 0G7  CZ    CE2  CD2   120.19  3.000
 0G7  HZ    CZ   CE2   120.22  3.000
 0G7  CE2   CZ   CE1   119.54  3.000
 0G7  HZ    CZ   CE1   120.24  3.000
 0G7  CD    N1   CA1   112.84  3.000
 0G7  CD    N1   C     127.41  3.000
 0G7  CA1   N1   C     119.56  3.000
 0G7  HA1   CA1  CB1   111.14  3.000
 0G7  CB1   CA1  C1    110.45  3.000
 0G7  HA1   CA1  C1    109.67  3.000
 0G7  CB1   CA1  N1    103.53  3.000
 0G7  HA1   CA1  N1    111.06  3.000
 0G7  C1    CA1  N1    110.89  3.000
 0G7  N2    C1   O1    122.20  3.000
 0G7  N2    C1   CA1   114.71  3.000
 0G7  O1    C1   CA1   122.99  3.000
 0G7  HB1A  CB1  HB1   107.47  3.000
 0G7  HB1A  CB1  CG1   110.66  3.000
 0G7  HB1   CB1  CG1   113.54  3.000
 0G7  CG1   CB1  CA1   103.56  3.000
 0G7  HB1A  CB1  CA1   109.04  3.000
 0G7  HB1   CB1  CA1   112.53  3.000
 0G7  H31   CG1  HG1   107.80  3.000
 0G7  H31   CG1  CD    110.28  3.000
 0G7  HG1   CG1  CD    111.81  3.000
 0G7  H31   CG1  CB1   110.76  3.000
 0G7  HG1   CG1  CB1   112.76  3.000
 0G7  CD    CG1  CB1   103.42  3.000
 0G7  H29   CD   HD    107.84  3.000
 0G7  H29   CD   CG1   111.87  3.000
 0G7  HD    CD   CG1   111.02  3.000
 0G7  H29   CD   N1    111.73  3.000
 0G7  HD    CD   N1    110.76  3.000
 0G7  CG1   CD   N1    103.65  3.000
 0G7  HN2   N2   CA2   119.10  3.000
 0G7  CA2   N2   C1    120.64  3.000
 0G7  HN2   N2   C1    119.54  3.000
 0G7  HA2   CA2  CB2   108.45  3.000
 0G7  HA2   CA2  C2    108.83  3.000
 0G7  CB2   CA2  C2    108.78  3.000
 0G7  HA2   CA2  N2    109.83  3.000
 0G7  CB2   CA2  N2    110.64  3.000
 0G7  C2    CA2  N2    110.26  3.000
 0G7  C3    C2   O2    123.85  3.000
 0G7  C3    C2   CA2   113.71  3.000
 0G7  O2    C2   CA2   122.42  3.000
 0G7  HB2A  CB2  HB2   106.58  3.000
 0G7  HB2A  CB2  CG2   109.24  3.000
 0G7  HB2   CB2  CG2   110.39  3.000
 0G7  CG2   CB2  CA2   112.70  3.000
 0G7  HB2A  CB2  CA2   108.72  3.000
 0G7  HB2   CB2  CA2   109.01  3.000
 0G7  HG2A  CG2  HG2   106.91  3.000
 0G7  HG2A  CG2  CD3   108.64  3.000
 0G7  HG2   CG2  CD3   109.82  3.000
 0G7  HG2A  CG2  CB2   110.77  3.000
 0G7  HG2   CG2  CB2   109.32  3.000
 0G7  CD3   CG2  CB2   111.29  3.000
 0G7  HD3A  CD3  HD3   107.05  3.000
 0G7  HD3A  CD3  NE    109.37  3.000
 0G7  HD3   CD3  NE    112.36  3.000
 0G7  HD3A  CD3  CG2   108.45  3.000
 0G7  HD3   CD3  CG2   109.37  3.000
 0G7  NE    CD3  CG2   110.12  3.000
 0G7  HNE   NE   CZ1   113.27  3.000
 0G7  HNE   NE   CD3   116.20  3.000
 0G7  CZ1   NE   CD3   125.32  3.000
 0G7  NH2   CZ1  NH1   125.53  3.000
 0G7  NH1   CZ1  NE    115.47  3.000
 0G7  NH2   CZ1  NE    118.84  3.000
 0G7  HNHA  NH1  HNH1  111.75  3.000
 0G7  HNHA  NH1  CZ1   114.78  3.000
 0G7  HNH1  NH1  CZ1   117.95  3.000
 0G7  HNH2  NH2  CZ1   110.58  3.000
 0G7  H3A   C3   H3    107.39  3.000
 0G7  H3A   C3   CL1   108.94  3.000
 0G7  H3    C3   CL1   108.93  3.000
 0G7  H3A   C3   C2    110.65  3.000
 0G7  H3    C3   C2    108.24  3.000
 0G7  CL1   C3   C2    112.54  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
 0G7  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 0G7  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 0G7  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 0G7  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0G7  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 0G7  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0G7  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 0G7  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 0G7  CONST_09  HE1   CE1  CD1  CG    180.00   0.0  0
 0G7  CONST_10  HE2   CE2  CD2  CG    180.00   0.0  0
 0G7  CONST_11  HD2   CD2  CG   CD1   180.00   0.0  0
 0G7  CONST_12  HZ    CZ   CE1  CD1   180.00   0.0  0
 0G7  CONST_13  HD1   CD1  CG   CD2   180.00   0.0  0
 0G7  CONST_14  HZ    CZ   CE2  CD2   180.00   0.0  0
 0G7  CONST_15  HE2   CE2  CZ   CE1   180.00   0.0  0
 0G7  CONST_16  HE1   CE1  CZ   CE2   180.00   0.0  0
 0G7  CONST_17  HD1   CD1  CE1  CZ    180.00   0.0  0
 0G7  CONST_18  HD2   CD2  CE2  CZ    180.00   0.0  0
 0G7  CONST_19  CA1   N1   C    CA    180.00   0.0  0
 0G7  CONST_20  CD    N1   C    CA      0.00   0.0  0
 0G7  CONST_21  CA1   N1   C    O       0.00   0.0  0
 0G7  CONST_22  CD    N1   C    O     180.00   0.0  0
 0G7  CONST_23  CA2   N2   C1   CA1   180.00   0.0  0
 0G7  CONST_24  HN2   N2   C1   CA1     0.00   0.0  0
 0G7  CONST_25  CA2   N2   C1   O1      0.00   0.0  0
 0G7  CONST_26  NH2   CZ1  NE   CD3   180.00   0.0  0
 0G7  CONST_27  NH1   CZ1  NE   CD3     0.00   0.0  0
 0G7  CONST_28  HN2   N2   C1   O1    180.00   0.0  0
 0G7  CONST_29  HNH2  NH2  CZ1  NE    180.00   0.0  0
 0G7  CONST_31  HNHA  NH1  CZ1  NE    180.00   0.0  0
 0G7  CONST_32  HNE   NE   CZ1  NH1   180.00   0.0  0
 0G7  CONST_33  HNH2  NH2  CZ1  NH1     0.00   0.0  0
 0G7  CONST_36  HNHA  NH1  CZ1  NH2     0.00   0.0  0
 0G7  Var_01    CB1   CG1  CD   N1     29.50  30.0  1
 0G7  Var_02    CG1   CD   N1   CA1   -11.71  30.0  1
 0G7  Var_03    CD    CG1  CB1  CA1   -36.29  30.0  1
 0G7  Var_04    CG1   CD   N1   C     163.19  30.0  1
 0G7  Var_05    HG1   CG1  CD   N1    151.09  30.0  1
 0G7  Var_06    H31   CG1  CD   N1    -88.98  30.0  1
 0G7  Var_07    HD    CD   N1   CA1   107.42  30.0  1
 0G7  Var_08    H29   CD   N1   CA1  -132.33  30.0  1
 0G7  Var_09    HG1   CG1  CB1  CA1  -157.25  30.0  1
 0G7  Var_10    H31   CG1  CB1  CA1    81.85  30.0  1
 0G7  Var_11    HD    CD   CG1  CB1   -89.46  30.0  1
 0G7  Var_12    H29   CD   CG1  CB1   150.03  30.0  1
 0G7  Var_13    HB1   CB1  CG1  CD   -158.63  30.0  1
 0G7  Var_14    HB1A  CB1  CG1  CD     80.42  30.0  1
 0G7  Var_15    CD1   CG   CB   CA     86.72  30.0  2
 0G7  Var_16    CD2   CG   CB   CA    -91.95  30.0  2
 0G7  Var_17    HD    CD   N1   C     -77.68  30.0  1
 0G7  Var_18    H29   CD   N1   C      42.56  30.0  1
 0G7  Var_19    HB    CB   CG   CD1   -35.20  30.0  2
 0G7  Var_20    HBA   CB   CG   CD1  -151.97  30.0  2
 0G7  Var_21    HB    CB   CG   CD2   146.13  30.0  2
 0G7  Var_22    HBA   CB   CG   CD2    29.36  30.0  2
 0G7  Var_23    CL1   C3   C2   CA2   171.60  30.0  1
 0G7  Var_24    CD3   CG2  CB2  CA2  -179.65  30.0  1
 0G7  Var_25    CL1   C3   C2   O2     -7.11  30.0  1
 0G7  Var_26    NE    CD3  CG2  CB2  -179.65  30.0  1
 0G7  Var_27    CZ1   NE   CD3  CG2   167.96  30.0  2
 0G7  Var_28    H3    C3   C2   CA2   -67.96  30.0  1
 0G7  Var_29    H3A   C3   C2   CA2    49.46  30.0  1
 0G7  Var_30    HG2   CG2  CB2  CA2   -58.17  30.0  1
 0G7  Var_31    HG2A  CG2  CB2  CA2    59.38  30.0  1
 0G7  Var_32    H3    C3   C2   O2    113.33  30.0  1
 0G7  Var_33    H3A   C3   C2   O2   -129.25  30.0  1
 0G7  Var_34    HD3   CD3  CG2  CB2    56.42  30.0  1
 0G7  Var_35    HD3A  CD3  CG2  CB2   -60.00  30.0  1
 0G7  Var_36    HNE   NE   CD3  CG2   -39.36  30.0  2
 0G7  Var_37    HB2   CB2  CG2  CD3    58.19  30.0  3
 0G7  Var_38    HB2A  CB2  CG2  CD3   -58.68  30.0  3
 0G7  Var_39    HG2   CG2  CD3  NE     59.16  30.0  3
 0G7  Var_40    HG2A  CG2  CD3  NE    -57.44  30.0  3
 0G7  Var_41    HD3   CD3  NE   CZ1   -69.86  30.0  3
 0G7  Var_42    HD3A  CD3  NE   CZ1    48.88  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
 0G7  chir_01  CA   N   C   CB   negativ
 0G7  chir_02  CA1  N1  C1  CB1  positiv
 0G7  chir_03  CA2  N2  C2  CB2  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
 0G7  plan-1  CB    0.020
 0G7  plan-1  CG    0.020
 0G7  plan-1  CD1   0.020
 0G7  plan-1  CD2   0.020
 0G7  plan-1  CE1   0.020
 0G7  plan-1  CE2   0.020
 0G7  plan-1  CZ    0.020
 0G7  plan-1  HD1   0.020
 0G7  plan-1  HD2   0.020
 0G7  plan-1  HE1   0.020
 0G7  plan-1  HE2   0.020
 0G7  plan-1  HZ    0.020
 0G7  plan-2  CA1   0.020
 0G7  plan-2  C1    0.020
 0G7  plan-2  O1    0.020
 0G7  plan-2  N2    0.020
 0G7  plan-2  CA2   0.020
 0G7  plan-2  HN2   0.020
 0G7  plan-3  CA    0.020
 0G7  plan-3  C     0.020
 0G7  plan-3  O     0.020
 0G7  plan-3  N1    0.020
 0G7  plan-3  CA1   0.020
 0G7  plan-3  CD    0.020
 0G7  plan-4  CA2   0.020
 0G7  plan-4  C2    0.020
 0G7  plan-4  O2    0.020
 0G7  plan-4  C3    0.020
 0G7  plan-5  CD3   0.020
 0G7  plan-5  NE    0.020
 0G7  plan-5  CZ1   0.020
 0G7  plan-5  NH1   0.020
 0G7  plan-5  NH2   0.020
 0G7  plan-5  HNE   0.020
 0G7  plan-5  HNH1  0.020
 0G7  plan-5  HNHA  0.020
 0G7  plan-5  HNH2  0.020

