# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:29:58 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(cc1)C(C)C)Cc2ccccc2
#
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
 0QH  0QH  (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium  peptide  73  37  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0QH
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
 0QH  C1    C  C     0   0.366  -2.5249   2.2402  -1.0516
 0QH  C2    C  CT    0   0.990  -3.3413   3.3785  -1.6780
 0QH  O     O  O     0  -0.451  -1.3772   2.0774  -1.4131
 0QH  F1    F  F     0  -0.299  -3.4009   3.2178  -2.9972
 0QH  F2    F  F     0  -0.296  -4.5897   3.4453  -1.2143
 0QH  F3    F  F     0  -0.300  -2.7467   4.5423  -1.4298
 0QH  N     N  NH1   0  -0.647  -3.1401   1.5004  -0.1311
 0QH  CA    C  CH1   0  -0.196  -2.4177   0.4361   0.5197
 0QH  C     C  C     0   0.577  -1.9432  -0.5585  -0.5386
 0QH  O1    O  O     0  -0.424  -2.6460  -0.9353  -1.4463
 0QH  CB    C  CH2   0  -0.454  -3.2996  -0.2988   1.5308
 0QH  CG    C  CH1   0  -0.250  -3.8723   0.5808   2.6464
 0QH  CD1   C  CH3   0  -0.648  -4.6993  -0.2890   3.5884
 0QH  CD2   C  CH3   0  -0.663  -2.7911   1.3355   3.4107
 0QH  N1    N  NT    1  -0.277   0.0246  -1.8604  -1.1631
 0QH  N2    N  NC1   0  -0.504  -0.6904  -1.0249  -0.2677
 0QH  C3    C  CH2   0  -0.447  -0.6717  -3.2198  -1.3473
 0QH  C11   C  CR6   0   0.131  -0.9471  -3.9368  -0.0654
 0QH  C21   C  CR16  0  -0.290  -2.1715  -3.7783   0.5805
 0QH  C31   C  CR16  0  -0.238  -2.4371  -4.4546   1.7614
 0QH  C4    C  CR16  0  -0.251  -1.4844  -5.3072   2.3033
 0QH  C5    C  CR16  0  -0.240  -0.2730  -5.4945   1.6517
 0QH  C6    C  CR16  0  -0.300  -0.0089  -4.8172   0.4703
 0QH  C1M   C  CH3   0  -0.557   0.2014  -1.2304  -2.5155
 0QH  CA2   C  CH2   0  -0.484   1.3759  -2.1099  -0.5549
 0QH  CA1   C  C     0   0.564   2.1975  -0.8410  -0.3725
 0QH  O2    O  O     0  -0.461   1.7020   0.1595   0.1274
 0QH  C12   C  CR6   0   0.315   4.4879  -0.0012  -0.5239
 0QH  N11   N  NH1   0  -0.721   3.4749  -0.9621  -0.7433
 0QH  C22   C  CR16  0  -0.287   5.7374  -0.4478  -0.1136
 0QH  C32   C  CR16  0  -0.325   6.7655   0.4597   0.0897
 0QH  C41   C  CR6   0   0.171   6.5755   1.8246  -0.1023
 0QH  C51   C  CR16  0  -0.313   5.3168   2.2508  -0.5229
 0QH  C61   C  CR16  0  -0.260   4.2794   1.3574  -0.7382
 0QH  C1'   C  CH1   0  -0.327   7.7113   2.7987   0.1036
 0QH  C2'   C  CH3   0  -0.641   8.2232   3.3225  -1.2393
 0QH  C3'   C  CH3   0  -0.647   7.3280   3.9494   1.0325
 0QH  H     H  HNH1  0   0.428  -4.1139   1.6400   0.0887
 0QH  HA    H  HCH1  0   0.303  -1.5535   0.8576   1.0412
 0QH  HB2   H  HCH2  0   0.263  -4.1204  -0.7908   1.0000
 0QH  HB3   H  HCH2  0   0.259  -2.6886  -1.0897   1.9768
 0QH  HG    H  HCH1  0   0.229  -4.5506   1.3168   2.2006
 0QH  HD11  H  HCH3  0   0.219  -4.0709  -1.0350   4.0797
 0QH  HD12  H  HCH3  0   0.234  -5.1672   0.3159   4.3656
 0QH  HD13  H  HCH3  0   0.231  -5.4910  -0.8177   3.0554
 0QH  HD21  H  HCH3  0   0.222  -2.0774   0.6449   3.8661
 0QH  HD22  H  HCH3  0   0.232  -2.2336   2.0225   2.7723
 0QH  HD23  H  HCH3  0   0.239  -3.2338   1.9301   4.2109
 0QH  HN22  H  HNC1  0   0.457  -0.0498  -0.4190   0.2498
 0QH  H1    H  HCH2  0   0.342  -1.5835  -3.0158  -1.9003
 0QH  H2A   H  HCH2  0   0.339  -0.0008  -3.7846  -1.9937
 0QH  H2    H  HCR6  0   0.264  -2.9373  -3.1478   0.1479
 0QH  H3    H  HCR6  0   0.267  -3.3929  -4.3237   2.2511
 0QH  H4    H  HCR6  0   0.268  -1.6919  -5.8362   3.2241
 0QH  H5    H  HCR6  0   0.268   0.4644  -6.1740   2.0576
 0QH  H6    H  HCR6  0   0.275   0.9312  -4.9882  -0.0405
 0QH  H1M1  H  HCH3  0   0.307   0.6002  -0.2275  -2.3946
 0QH  H1M2  H  HCH3  0   0.308   0.8889  -1.8479  -3.0868
 0QH  H1M3  H  HCH3  0   0.318  -0.7559  -1.1863  -3.0213
 0QH  HA21  H  HCH2  0   0.373   1.2242  -2.5543   0.4296
 0QH  HA22  H  HCH2  0   0.344   1.8710  -2.8366  -1.1937
 0QH  HN12  H  HNH1  0   0.433   3.7828  -1.8576  -1.0948
 0QH  H21   H  HCR6  0   0.273   5.9082  -1.5046   0.0518
 0QH  H31   H  HCR6  0   0.256   7.7327   0.0938   0.4129
 0QH  H51   H  HCR6  0   0.253   5.1295   3.3031  -0.6986
 0QH  H61   H  HCR6  0   0.270   3.3252   1.7260  -1.0850
 0QH  H1'   H  HCH1  0   0.242   8.5290   2.2476   0.5780
 0QH  H2'1  H  HCH3  0   0.221   7.4477   3.8785  -1.7698
 0QH  H2'2  H  HCH3  0   0.230   9.0710   3.9934  -1.0924
 0QH  H2'3  H  HCH3  0   0.231   8.5494   2.5058  -1.8845
 0QH  H3'1  H  HCH3  0   0.232   6.9789   3.5841   1.9989
 0QH  H3'2  H  HCH3  0   0.232   8.1891   4.5958   1.2105
 0QH  H3'3  H  HCH3  0   0.219   6.5390   4.5693   0.6028

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
 0QH  C1   C2    single    1.534  0.020  1.534
 0QH  C1   O     double    1.214  0.020  1.214
 0QH  C2   F1    single    1.330  0.020  1.330
 0QH  C2   F2    single    1.333  0.020  1.333
 0QH  C2   F3    single    1.330  0.020  1.330
 0QH  N    CA    single    1.458  0.019  1.458
 0QH  N    H     single    0.860  0.020  0.860
 0QH  CA   C     single    1.525  0.021  1.525
 0QH  CA   CB    single    1.521  0.033  1.521
 0QH  CA   HA    single    0.970  0.020  0.970
 0QH  C    O1    double    1.208  0.020  1.208
 0QH  CB   CG    single    1.532  0.020  1.532
 0QH  CB   HB2   single    0.970  0.020  1.090
 0QH  CB   HB3   single    0.970  0.020  1.090
 0QH  CG   CD1   single    1.526  0.020  1.526
 0QH  CG   CD2   single    1.524  0.020  1.524
 0QH  CG   HG    single    0.970  0.020  1.090
 0QH  CD1  HD11  single    0.970  0.020  1.090
 0QH  CD1  HD12  single    0.970  0.020  1.090
 0QH  CD1  HD13  single    0.970  0.020  1.090
 0QH  CD2  HD21  single    0.970  0.020  1.090
 0QH  CD2  HD22  single    0.970  0.020  1.090
 0QH  CD2  HD23  single    0.970  0.020  1.090
 0QH  N1   N2    single    1.418  0.020  1.418
 0QH  N1   C3    single    1.538  0.020  1.538
 0QH  N1   C1M   single    1.502  0.020  1.502
 0QH  N1   CA2   single    1.503  0.020  1.503
 0QH  N2   HN22  single    0.890  0.020  1.040
 0QH  C3   C11   single    1.494  0.020  1.494
 0QH  C3   H1    single    0.970  0.020  1.090
 0QH  C3   H2A   single    0.970  0.020  1.090
 0QH  C11  C21   aromatic  1.393  0.020  1.393
 0QH  C11  C6    aromatic  1.394  0.020  1.394
 0QH  C21  C31   aromatic  1.386  0.020  1.386
 0QH  C21  H2    single    0.930  0.020  1.080
 0QH  C31  C4    aromatic  1.389  0.020  1.389
 0QH  C31  H3    single    0.930  0.020  1.080
 0QH  C4   C5    aromatic  1.388  0.020  1.388
 0QH  C4   H4    single    0.930  0.020  1.080
 0QH  C5   C6    aromatic  1.387  0.020  1.387
 0QH  C5   H5    single    0.930  0.020  1.080
 0QH  C6   H6    single    0.930  0.020  1.080
 0QH  C1M  H1M1  single    0.970  0.020  1.090
 0QH  C1M  H1M2  single    0.970  0.020  1.090
 0QH  C1M  H1M3  single    0.970  0.020  1.090
 0QH  CA2  CA1   single    1.523  0.020  1.523
 0QH  CA2  HA21  single    0.970  0.020  1.090
 0QH  CA2  HA22  single    0.970  0.020  1.090
 0QH  CA1  O2    double    1.223  0.020  1.223
 0QH  C12  N11   single    1.413  0.020  1.413
 0QH  C12  C22   aromatic  1.389  0.020  1.389
 0QH  C12  C61   aromatic  1.391  0.020  1.391
 0QH  N11  HN12  single    0.860  0.020  1.020
 0QH  C22  C32   aromatic  1.386  0.020  1.386
 0QH  C22  H21   single    0.930  0.020  1.080
 0QH  C32  C41   aromatic  1.391  0.020  1.391
 0QH  C32  H31   single    0.930  0.020  1.080
 0QH  C41  C51   aromatic  1.394  0.020  1.394
 0QH  C41  C1'   single    1.510  0.020  1.510
 0QH  C51  C61   aromatic  1.386  0.020  1.386
 0QH  C51  H51   single    0.930  0.020  1.080
 0QH  C61  H61   single    0.930  0.020  1.080
 0QH  C1'  C2'   single    1.530  0.020  1.530
 0QH  C1'  C3'   single    1.528  0.020  1.528
 0QH  C1'  H1'   single    0.970  0.020  1.090
 0QH  C2'  H2'1  single    0.970  0.020  1.090
 0QH  C2'  H2'2  single    0.970  0.020  1.090
 0QH  C2'  H2'3  single    0.970  0.020  1.090
 0QH  C3'  H3'1  single    0.970  0.020  1.090
 0QH  C3'  H3'2  single    0.970  0.020  1.090
 0QH  C3'  H3'3  single    0.970  0.020  1.090
 0QH  C1   N     single    1.332  0.020  1.332
 0QH  C    N2    single    1.364  0.020  1.364
 0QH  CA1  N11   single    1.336  0.020  1.336

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
 0QH  N     C1   O     124.61  3.000
 0QH  N     C1   C2    116.65  3.000
 0QH  O     C1   C2    118.74  3.000
 0QH  F3    C2   F2    108.04  3.000
 0QH  F3    C2   F1    108.11  3.000
 0QH  F2    C2   F1    108.00  3.000
 0QH  F3    C2   C1    109.57  3.000
 0QH  F2    C2   C1    113.16  3.000
 0QH  F1    C2   C1    109.82  3.000
 0QH  H     N    CA    114.00  3.000
 0QH  H     N    C1    121.34  3.000
 0QH  CA    N    C1    119.39  3.000
 0QH  HA    CA   CB    109.00  3.000
 0QH  HA    CA   C     110.00  3.000
 0QH  CB    CA   C     110.50  1.500
 0QH  HA    CA   N     110.00  3.000
 0QH  CB    CA   N     110.40  1.500
 0QH  C     CA   N     111.00  2.800
 0QH  N2    C    O1    125.23  3.000
 0QH  N2    C    CA    111.73  3.000
 0QH  O1    C    CA    122.87  3.000
 0QH  HB3   CB   HB2   106.95  3.000
 0QH  HB3   CB   CG    109.08  3.000
 0QH  HB2   CB   CG    109.33  3.000
 0QH  HB3   CB   CA    107.14  3.000
 0QH  HB2   CB   CA    109.14  3.000
 0QH  CG    CB   CA    114.90  3.000
 0QH  HG    CG   CD2   108.10  3.000
 0QH  HG    CG   CD1   107.37  3.000
 0QH  CD2   CG   CD1   110.93  3.000
 0QH  HG    CG   CB    108.71  3.000
 0QH  CD2   CG   CB    112.60  3.000
 0QH  CD1   CG   CB    108.96  3.000
 0QH  HD13  CD1  HD12  107.80  3.000
 0QH  HD13  CD1  HD11  107.83  3.000
 0QH  HD12  CD1  HD11  107.77  3.000
 0QH  HD13  CD1  CG    111.59  3.000
 0QH  HD12  CD1  CG    110.88  3.000
 0QH  HD11  CD1  CG    110.81  3.000
 0QH  HD23  CD2  HD22  107.06  3.000
 0QH  HD23  CD2  HD21  107.69  3.000
 0QH  HD22  CD2  HD21  107.94  3.000
 0QH  HD23  CD2  CG    110.48  3.000
 0QH  HD22  CD2  CG    112.38  3.000
 0QH  HD21  CD2  CG    111.07  3.000
 0QH  CA2   N1   C1M   109.16  3.000
 0QH  CA2   N1   C3    107.98  3.000
 0QH  C1M   N1   C3    108.42  3.000
 0QH  CA2   N1   N2    107.20  3.000
 0QH  C1M   N1   N2    112.37  3.000
 0QH  C3    N1   N2    111.60  3.000
 0QH  HN22  N2   N1    110.66  3.000
 0QH  HN22  N2   C     118.26  3.000
 0QH  N1    N2   C     122.63  3.000
 0QH  H2A   C3   H1    108.20  3.000
 0QH  H2A   C3   C11   111.94  3.000
 0QH  H1    C3   C11   111.85  3.000
 0QH  H2A   C3   N1    104.50  3.000
 0QH  H1    C3   N1    105.97  3.000
 0QH  C11   C3   N1    113.87  3.000
 0QH  C6    C11  C21   119.02  3.000
 0QH  C6    C11  C3    120.58  3.000
 0QH  C21   C11  C3    120.33  3.000
 0QH  H2    C21  C31   119.28  3.000
 0QH  H2    C21  C11   120.18  3.000
 0QH  C31   C21  C11   120.51  3.000
 0QH  H3    C31  C4    120.24  3.000
 0QH  H3    C31  C21   119.72  3.000
 0QH  C4    C31  C21   120.03  3.000
 0QH  H4    C4   C5    120.05  3.000
 0QH  H4    C4   C31   120.05  3.000
 0QH  C5    C4   C31   119.89  3.000
 0QH  H5    C5   C6    119.77  3.000
 0QH  H5    C5   C4    120.23  3.000
 0QH  C6    C5   C4    120.00  3.000
 0QH  H6    C6   C5    119.32  3.000
 0QH  H6    C6   C11   120.17  3.000
 0QH  C5    C6   C11   120.51  3.000
 0QH  H1M3  C1M  H1M2  109.67  3.000
 0QH  H1M3  C1M  H1M1  109.81  3.000
 0QH  H1M2  C1M  H1M1  110.55  3.000
 0QH  H1M3  C1M  N1    109.47  3.000
 0QH  H1M2  C1M  N1    108.03  3.000
 0QH  H1M1  C1M  N1    109.29  3.000
 0QH  HA22  CA2  HA21  108.75  3.000
 0QH  HA22  CA2  CA1   112.44  3.000
 0QH  HA21  CA2  CA1   107.84  3.000
 0QH  HA22  CA2  N1    106.42  3.000
 0QH  HA21  CA2  N1    107.94  3.000
 0QH  CA1   CA2  N1    113.29  3.000
 0QH  N11   CA1  O2    125.10  3.000
 0QH  N11   CA1  CA2   114.03  3.000
 0QH  O2    CA1  CA2   120.79  3.000
 0QH  C61   C12  C22   119.63  3.000
 0QH  C61   C12  N11   122.18  3.000
 0QH  C22   C12  N11   118.16  3.000
 0QH  HN12  N11  C12   115.99  3.000
 0QH  HN12  N11  CA1   117.94  3.000
 0QH  C12   N11  CA1   125.50  3.000
 0QH  H21   C22  C32   119.95  3.000
 0QH  H21   C22  C12   120.05  3.000
 0QH  C32   C22  C12   120.00  3.000
 0QH  H31   C32  C41   119.63  3.000
 0QH  H31   C32  C22   119.00  3.000
 0QH  C41   C32  C22   121.37  3.000
 0QH  C1'   C41  C51   121.53  3.000
 0QH  C1'   C41  C32   120.74  3.000
 0QH  C51   C41  C32   117.71  3.000
 0QH  H51   C51  C61   118.14  3.000
 0QH  H51   C51  C41   120.15  3.000
 0QH  C61   C51  C41   121.71  3.000
 0QH  H61   C61  C51   119.42  3.000
 0QH  H61   C61  C12   121.01  3.000
 0QH  C51   C61  C12   119.57  3.000
 0QH  H1'   C1'  C3'   107.65  3.000
 0QH  H1'   C1'  C2'   107.64  3.000
 0QH  C3'   C1'  C2'   111.09  3.000
 0QH  H1'   C1'  C41   107.23  3.000
 0QH  C3'   C1'  C41   112.33  3.000
 0QH  C2'   C1'  C41   110.66  3.000
 0QH  H2'3  C2'  H2'2  107.92  3.000
 0QH  H2'3  C2'  H2'1  107.84  3.000
 0QH  H2'2  C2'  H2'1  107.71  3.000
 0QH  H2'3  C2'  C1'   111.28  3.000
 0QH  H2'2  C2'  C1'   110.63  3.000
 0QH  H2'1  C2'  C1'   111.30  3.000
 0QH  H3'3  C3'  H3'2  107.35  3.000
 0QH  H3'3  C3'  H3'1  107.92  3.000
 0QH  H3'2  C3'  H3'1  107.84  3.000
 0QH  H3'3  C3'  C1'   111.71  3.000
 0QH  H3'2  C3'  C1'   110.32  3.000
 0QH  H3'1  C3'  C1'   111.52  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
 0QH  CONST_01  C4    C31  C21  C11     0.00   0.0  0
 0QH  CONST_02  C4    C5   C6   C11     0.00   0.0  0
 0QH  CONST_03  C5    C6   C11  C21     0.00   0.0  0
 0QH  CONST_04  C5    C4   C31  C21     0.00   0.0  0
 0QH  CONST_05  C6    C11  C21  C31     0.00   0.0  0
 0QH  CONST_06  C6    C5   C4   C31     0.00   0.0  0
 0QH  CONST_07  C41   C32  C22  C12     0.00   0.0  0
 0QH  CONST_08  C41   C51  C61  C12     0.00   0.0  0
 0QH  CONST_09  C51   C61  C12  C22     0.00   0.0  0
 0QH  CONST_10  C51   C41  C32  C22     0.00   0.0  0
 0QH  CONST_11  C61   C12  C22  C32     0.00   0.0  0
 0QH  CONST_12  C61   C51  C41  C32     0.00   0.0  0
 0QH  CONST_13  C31   C21  C11  C3    180.00   0.0  0
 0QH  CONST_14  C5    C6   C11  C3    180.00   0.0  0
 0QH  CONST_15  C32   C22  C12  N11   180.00   0.0  0
 0QH  CONST_16  C51   C61  C12  N11   180.00   0.0  0
 0QH  CONST_17  C1'   C41  C32  C22   180.00   0.0  0
 0QH  CONST_18  C1'   C41  C51  C61   180.00   0.0  0
 0QH  CONST_19  H3    C31  C21  C11   180.00   0.0  0
 0QH  CONST_20  H5    C5   C6   C11   180.00   0.0  0
 0QH  CONST_21  H6    C6   C11  C21   180.00   0.0  0
 0QH  CONST_22  H4    C4   C31  C21   180.00   0.0  0
 0QH  CONST_23  H2    C21  C31  C4    180.00   0.0  0
 0QH  CONST_24  H31   C32  C22  C12   180.00   0.0  0
 0QH  CONST_25  H51   C51  C61  C12   180.00   0.0  0
 0QH  CONST_26  H61   C61  C12  C22   180.00   0.0  0
 0QH  CONST_27  H21   C22  C32  C41   180.00   0.0  0
 0QH  CONST_31  C12   N11  CA1  CA2   180.00   0.0  0
 0QH  CONST_32  C12   N11  CA1  O2      0.00   0.0  0
 0QH  CONST_33  CA    N    C1   C2    180.00   0.0  0
 0QH  CONST_34  CA    N    C1   O       0.00   0.0  0
 0QH  CONST_35  N1    N2   C    CA    180.00   0.0  0
 0QH  CONST_36  N1    N2   C    O1      0.00   0.0  0
 0QH  CONST_37  H     N    C1   C2      0.00   0.0  0
 0QH  Var_01    C21   C11  C3   N1     92.71  30.0  2
 0QH  Var_02    C2'   C1'  C41  C32   106.69  30.0  2
 0QH  Var_03    H2'1  C2'  C1'  C41    62.68  30.0  3
 0QH  Var_04    H3'1  C3'  C1'  C41    56.47  30.0  3
 0QH  Var_05    F1    C2   C1   O      58.41  30.0  3
 0QH  Var_06    CD1   CG   CB   CA   -178.77  30.0  3
 0QH  Var_07    O2    CA1  CA2  N1     47.11  30.0  3
 0QH  Var_08    HD11  CD1  CG   CB     63.45  30.0  3
 0QH  Var_09    HD21  CD2  CG   CB    -59.14  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
 0QH  chir_01  CA  N   C    CB   positiv
 0QH  chir_02  N1  C3  C1M  CA2  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
 0QH  plan-1  C3    0.020
 0QH  plan-1  C11   0.020
 0QH  plan-1  C21   0.020
 0QH  plan-1  C31   0.020
 0QH  plan-1  C4    0.020
 0QH  plan-1  C5    0.020
 0QH  plan-1  C6    0.020
 0QH  plan-1  H2    0.020
 0QH  plan-1  H3    0.020
 0QH  plan-1  H4    0.020
 0QH  plan-1  H5    0.020
 0QH  plan-1  H6    0.020
 0QH  plan-2  C12   0.020
 0QH  plan-2  N11   0.020
 0QH  plan-2  C22   0.020
 0QH  plan-2  C32   0.020
 0QH  plan-2  C41   0.020
 0QH  plan-2  C51   0.020
 0QH  plan-2  C61   0.020
 0QH  plan-2  C1'   0.020
 0QH  plan-2  H21   0.020
 0QH  plan-2  H31   0.020
 0QH  plan-2  H51   0.020
 0QH  plan-2  H61   0.020
 0QH  plan-3  C1    0.020
 0QH  plan-3  C2    0.020
 0QH  plan-3  O     0.020
 0QH  plan-3  N     0.020
 0QH  plan-3  CA    0.020
 0QH  plan-3  H     0.020
 0QH  plan-4  CA    0.020
 0QH  plan-4  C     0.020
 0QH  plan-4  O1    0.020
 0QH  plan-4  N1    0.020
 0QH  plan-4  N2    0.020
 0QH  plan-4  HN22  0.020
 0QH  plan-5  CA2   0.020
 0QH  plan-5  CA1   0.020
 0QH  plan-5  O2    0.020
 0QH  plan-5  C12   0.020
 0QH  plan-5  N11   0.020
 0QH  plan-5  HN12  0.020

