# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:21:01 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
#
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
 0D6  0D6  N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide  peptide  77  37  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0D6
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
 0D6  N1    N  NT    0  -0.509  23.6144   0.9321   6.2807
 0D6  C1    C  C     0   0.755  22.9447   1.8819   5.5623
 0D6  O1    O  O     0  -0.539  23.5178   2.8232   5.0206
 0D6  C2    C  CH2   0  -0.297  25.0676   0.9790   6.3055
 0D6  C3    C  CH2   0  -0.321  25.5875   0.4728   7.6438
 0D6  N4    N  NH1   0  -0.575  25.0877  -0.8407   8.0092
 0D6  C5    C  CH2   0  -0.314  23.6396  -0.8715   7.9327
 0D6  C6    C  CH2   0  -0.315  23.0797  -0.3827   6.6012
 0D6  N     N  NH1   0  -0.678  21.5917   1.7476   5.4597
 0D6  CA    C  CH1   0  -0.192  20.8305   2.7994   4.8390
 0D6  C     C  C     0   0.553  20.9670   4.1083   5.6196
 0D6  O     O  O     0  -0.487  21.0491   4.1252   6.8371
 0D6  CB    C  CH2   0  -0.443  19.3424   2.4279   4.7645
 0D6  CG    C  CH1   0  -0.231  18.9427   1.5433   3.5814
 0D6  CD1   C  CH3   0  -0.652  19.6376   0.1852   3.5639
 0D6  CD2   C  CH3   0  -0.656  17.4276   1.3646   3.5754
 0D6  C21   C  CH2   0  -0.441  19.4205   6.9135   5.8466
 0D6  C31   C  CH1   0  -0.084  20.8461   6.5602   5.4024
 0D6  N2    N  NH1   0  -0.638  20.9213   5.2176   4.8617
 0D6  C4    C  CH2   0  -0.454  21.4128   7.5578   4.3991
 0D6  C51   C  CH2   0  -0.502  22.9076   7.3702   4.1365
 0D6  C1'   C  CR6   0   0.133  23.4258   8.4090   3.1822
 0D6  C2'   C  CR16  0  -0.310  23.4243   8.1808   1.8080
 0D6  C3'   C  CR16  0  -0.238  23.8551   9.1593   0.9216
 0D6  C4'   C  CR16  0  -0.271  24.2956  10.3867   1.3991
 0D6  C5'   C  CR16  0  -0.238  24.3020  10.6262   2.7673
 0D6  C6'   C  CR16  0  -0.308  23.8698   9.6445   3.6489
 0D6  C12   C  CR16  0  -0.234  14.2429   6.5718   1.5660
 0D6  C22   C  CR16  0  -0.240  14.6902   7.8414   1.9067
 0D6  C32   C  CR16  0  -0.233  15.4562   8.0269   3.0482
 0D6  C41   C  CR6   0  -0.164  15.7624   6.9264   3.8364
 0D6  S1    S  S     0   1.215  16.7563   7.1512   5.2894
 0D6  O11   O  OS    0  -0.666  16.4046   6.1105   6.2543
 0D6  O2    O  OS    0  -0.666  16.6601   8.5479   5.7103
 0D6  C52   C  CR16  0  -0.233  15.3218   5.6504   3.5082
 0D6  C61   C  CR16  0  -0.242  14.5586   5.4789   2.3634
 0D6  H21   H  HCH2  0   0.220  25.4779   0.3617   5.4943
 0D6  H22   H  HCH2  0   0.256  25.4033   1.9996   6.1408
 0D6  H31   H  HCH2  0   0.241  26.6783   0.4474   7.6170
 0D6  H32   H  HCH2  0   0.223  25.3020   1.1810   8.4282
 0D6  HN4   H  HNH1  0   0.342  25.4698  -1.5312   7.3721
 0D6  H51   H  HCH2  0   0.243  23.2897  -1.8896   8.1119
 0D6  H52   H  HCH2  0   0.226  23.2373  -0.2458   8.7354
 0D6  H61   H  HCH2  0   0.248  21.9941  -0.3727   6.6687
 0D6  H62   H  HCH2  0   0.231  23.3426  -1.0947   5.8071
 0D6  H     H  HNH1  0   0.394  21.0956   1.1768   6.1230
 0D6  HA    H  HCH1  0   0.264  21.1973   2.9520   3.8187
 0D6  HB2   H  HCH2  0   0.235  19.0348   1.9584   5.7061
 0D6  HB3   H  HCH2  0   0.257  18.7636   3.3535   4.6929
 0D6  HG    H  HCH1  0   0.220  19.2244   2.0773   2.6664
 0D6  HD11  H  HCH3  0   0.223  19.2636  -0.4210   2.7371
 0D6  HD12  H  HCH3  0   0.232  20.7164   0.2749   3.4444
 0D6  HD13  H  HCH3  0   0.212  19.4498  -0.3662   4.4886
 0D6  HD21  H  HCH3  0   0.227  17.1029   0.7861   2.7092
 0D6  HD22  H  HCH3  0   0.215  17.0944   0.8347   4.4710
 0D6  HD23  H  HCH3  0   0.227  16.9085   2.3250   3.5456
 0D6  H11   H  HCH2  0   0.307  18.6116   7.5974   3.9316
 0D6  H12   H  HCH2  0   0.304  18.4072   5.8629   4.2304
 0D6  H211  H  HCH2  0   0.261  19.4328   7.9147   6.2815
 0D6  H221  H  HCH2  0   0.264  19.1243   6.2216   6.6369
 0D6  H3    H  HCH1  0   0.265  21.4690   6.5895   6.3001
 0D6  HN2   H  HNH1  0   0.401  20.8447   5.1092   3.8613
 0D6  H41   H  HCH2  0   0.242  20.8689   7.4962   3.4504
 0D6  H42   H  HCH2  0   0.252  21.2375   8.5650   4.7861
 0D6  H511  H  HCH2  0   0.244  23.4487   7.4324   5.0846
 0D6  H521  H  HCH2  0   0.246  23.0919   6.3714   3.7337
 0D6  H2'   H  HCR6  0   0.244  23.0834   7.2242   1.4280
 0D6  H3'   H  HCR6  0   0.250  23.8488   8.9619  -0.1429
 0D6  H4'   H  HCR6  0   0.251  24.6335  11.1504   0.7105
 0D6  H5'   H  HCR6  0   0.250  24.6470  11.5788   3.1494
 0D6  H6'   H  HCR6  0   0.244  23.8794   9.8387   4.7156
 0D6  H2    H  HCR6  0   0.272  14.4407   8.6909   1.2854
 0D6  H33   H  HCR6  0   0.282  15.8036   9.0158   3.3155
 0D6  H5    H  HCR6  0   0.284  15.5649   4.7992   4.1308
 0D6  H6    H  HCR6  0   0.272  14.2077   4.4909   2.0971
 0D6  C11   C  CH2   0  -0.625  18.4208   6.8480   4.7017
 0D6  H1    H  HCR6  0   0.272  13.6438   6.4329   0.6757

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
 0D6  N1   C1    single    1.366  0.020  1.366
 0D6  N1   C2    single    1.454  0.020  1.454
 0D6  N1   C6    single    1.455  0.020  1.455
 0D6  C1   O1    double    1.228  0.020  1.228
 0D6  C2   C3    single    1.522  0.020  1.522
 0D6  C2   H21   single    0.970  0.020  1.090
 0D6  C2   H22   single    0.970  0.020  1.090
 0D6  C3   N4    single    1.452  0.020  1.452
 0D6  C3   H31   single    0.970  0.020  1.090
 0D6  C3   H32   single    0.970  0.020  1.090
 0D6  N4   C5    single    1.450  0.020  1.450
 0D6  N4   HN4   single    0.890  0.020  1.040
 0D6  C5   C6    single    1.525  0.020  1.525
 0D6  C5   H51   single    0.970  0.020  1.090
 0D6  C5   H52   single    0.970  0.020  1.090
 0D6  C6   H61   single    0.970  0.020  1.090
 0D6  C6   H62   single    0.970  0.020  1.090
 0D6  N    CA    single    1.458  0.019  1.458
 0D6  N    H     single    0.860  0.020  0.860
 0D6  CA   C     single    1.525  0.021  1.525
 0D6  CA   CB    single    1.521  0.033  1.521
 0D6  CA   HA    single    0.970  0.020  0.970
 0D6  C    O     double    1.231  0.020  1.231
 0D6  CB   CG    single    1.530  0.020  1.530
 0D6  CB   HB2   single    0.970  0.020  1.090
 0D6  CB   HB3   single    0.970  0.020  1.090
 0D6  CG   CD1   single    1.526  0.020  1.526
 0D6  CG   CD2   single    1.526  0.020  1.526
 0D6  CG   HG    single    0.970  0.020  1.090
 0D6  CD1  HD11  single    0.970  0.020  1.090
 0D6  CD1  HD12  single    0.970  0.020  1.090
 0D6  CD1  HD13  single    0.970  0.020  1.090
 0D6  CD2  HD21  single    0.970  0.020  1.090
 0D6  CD2  HD22  single    0.970  0.020  1.090
 0D6  CD2  HD23  single    0.970  0.020  1.090
 0D6  C11  C21   single    1.521  0.020  1.521
 0D6  C11  H11   single    0.970  0.020  1.090
 0D6  C11  H12   single    0.970  0.020  1.090
 0D6  C21  C31   single    1.534  0.020  1.534
 0D6  C21  H211  single    0.970  0.020  1.090
 0D6  C21  H221  single    0.970  0.020  1.090
 0D6  C31  N2    single    1.449  0.020  1.449
 0D6  C31  C4    single    1.524  0.020  1.524
 0D6  C31  H3    single    0.970  0.020  1.090
 0D6  N2   HN2   single    0.860  0.020  1.020
 0D6  C4   C51   single    1.529  0.020  1.529
 0D6  C4   H41   single    0.970  0.020  1.090
 0D6  C4   H42   single    0.970  0.020  1.090
 0D6  C51  C1'   single    1.503  0.020  1.503
 0D6  C51  H511  single    0.970  0.020  1.090
 0D6  C51  H521  single    0.970  0.020  1.090
 0D6  C1'  C2'   aromatic  1.393  0.020  1.393
 0D6  C1'  C6'   aromatic  1.393  0.020  1.393
 0D6  C2'  C3'   aromatic  1.389  0.020  1.389
 0D6  C2'  H2'   single    0.930  0.020  1.080
 0D6  C3'  C4'   aromatic  1.389  0.020  1.389
 0D6  C3'  H3'   single    0.930  0.020  1.080
 0D6  C4'  C5'   aromatic  1.389  0.020  1.389
 0D6  C4'  H4'   single    0.930  0.020  1.080
 0D6  C5'  C6'   aromatic  1.388  0.020  1.388
 0D6  C5'  H5'   single    0.930  0.020  1.080
 0D6  C6'  H6'   single    0.930  0.020  1.080
 0D6  C12  C22   aromatic  1.389  0.020  1.389
 0D6  C12  C61   aromatic  1.389  0.020  1.389
 0D6  C12  H1    single    0.930  0.020  1.080
 0D6  C22  C32   aromatic  1.387  0.020  1.387
 0D6  C22  H2    single    0.930  0.020  1.080
 0D6  C32  C41   aromatic  1.388  0.020  1.388
 0D6  C32  H33   single    0.930  0.020  1.080
 0D6  C41  S1    single    1.775  0.020  1.775
 0D6  C41  C52   aromatic  1.389  0.020  1.389
 0D6  S1   O11   double    1.462  0.020  1.462
 0D6  S1   O2    double    1.462  0.020  1.462
 0D6  C52  C61   aromatic  1.386  0.020  1.386
 0D6  C52  H5    single    0.930  0.020  1.080
 0D6  C61  H6    single    0.930  0.020  1.080
 0D6  C1   N     single    1.364  0.020  1.364
 0D6  C    N2    single    1.344  0.020  1.344
 0D6  C11  S1    single    1.791  0.020  1.791

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
 0D6  C6    N1   C2    113.11  3.000
 0D6  C6    N1   C1    124.32  3.000
 0D6  C2    N1   C1    118.45  3.000
 0D6  N     C1   O1    120.36  3.000
 0D6  N     C1   N1    117.22  3.000
 0D6  O1    C1   N1    122.41  3.000
 0D6  H22   C2   H21   107.48  3.000
 0D6  H22   C2   C3    109.87  3.000
 0D6  H21   C2   C3    109.55  3.000
 0D6  H22   C2   N1    109.65  3.000
 0D6  H21   C2   N1    110.03  3.000
 0D6  C3    C2   N1    110.21  3.000
 0D6  H32   C3   H31   107.06  3.000
 0D6  H32   C3   N4    108.37  3.000
 0D6  H31   C3   N4    109.21  3.000
 0D6  H32   C3   C2    109.01  3.000
 0D6  H31   C3   C2    109.12  3.000
 0D6  N4    C3   C2    113.86  3.000
 0D6  HN4   N4   C5    109.18  3.000
 0D6  HN4   N4   C3    109.15  3.000
 0D6  C5    N4   C3    110.46  3.000
 0D6  H52   C5   H51   107.16  3.000
 0D6  H52   C5   C6    108.80  3.000
 0D6  H51   C5   C6    108.95  3.000
 0D6  H52   C5   N4    108.43  3.000
 0D6  H51   C5   N4    109.35  3.000
 0D6  C6    C5   N4    113.94  3.000
 0D6  H62   C6   H61   106.84  3.000
 0D6  H62   C6   C5    109.61  3.000
 0D6  H61   C6   C5    108.37  3.000
 0D6  H62   C6   N1    109.79  3.000
 0D6  H61   C6   N1    111.84  3.000
 0D6  C5    C6   N1    110.31  3.000
 0D6  H     N    CA    114.00  3.000
 0D6  H     N    C1    119.71  3.000
 0D6  CA    N    C1    119.03  3.000
 0D6  HA    CA   CB    109.00  3.000
 0D6  HA    CA   C     110.00  3.000
 0D6  CB    CA   C     110.50  1.500
 0D6  HA    CA   N     110.00  3.000
 0D6  CB    CA   N     110.40  1.500
 0D6  C     CA   N     111.00  2.800
 0D6  N2    C    O     123.59  3.000
 0D6  N2    C    CA    114.54  3.000
 0D6  O     C    CA    120.80  1.700
 0D6  HB3   CB   HB2   105.67  3.000
 0D6  HB3   CB   CG    107.47  3.000
 0D6  HB2   CB   CG    110.07  3.000
 0D6  HB3   CB   CA    108.13  3.000
 0D6  HB2   CB   CA    109.51  3.000
 0D6  CG    CB   CA    115.50  3.000
 0D6  HG    CG   CD2   107.99  3.000
 0D6  HG    CG   CD1   107.88  3.000
 0D6  CD2   CG   CD1   110.37  3.000
 0D6  HG    CG   CB    107.26  3.000
 0D6  CD2   CG   CB    109.28  3.000
 0D6  CD1   CG   CB    113.86  3.000
 0D6  HD13  CD1  HD12  107.74  3.000
 0D6  HD13  CD1  HD11  107.57  3.000
 0D6  HD12  CD1  HD11  107.58  3.000
 0D6  HD13  CD1  CG    111.17  3.000
 0D6  HD12  CD1  CG    112.28  3.000
 0D6  HD11  CD1  CG    110.31  3.000
 0D6  HD23  CD2  HD22  107.69  3.000
 0D6  HD23  CD2  HD21  107.65  3.000
 0D6  HD22  CD2  HD21  107.63  3.000
 0D6  HD23  CD2  CG    111.66  3.000
 0D6  HD22  CD2  CG    110.88  3.000
 0D6  HD21  CD2  CG    111.14  3.000
 0D6  H221  C21  H211  107.22  3.000
 0D6  H221  C21  C31   108.41  3.000
 0D6  H211  C21  C31   108.42  3.000
 0D6  H221  C21  C11   109.84  3.000
 0D6  H211  C21  C11   110.28  3.000
 0D6  C31   C21  C11   112.51  3.000
 0D6  H3    C31  C4    108.14  3.000
 0D6  H3    C31  N2    107.56  3.000
 0D6  C4    C31  N2    109.97  3.000
 0D6  H3    C31  C21   106.59  3.000
 0D6  C4    C31  C21   112.66  3.000
 0D6  N2    C31  C21   111.68  3.000
 0D6  HN2   N2   C31   117.73  3.000
 0D6  HN2   N2   C     118.22  3.000
 0D6  C31   N2   C     123.77  3.000
 0D6  H42   C4   H41   106.19  3.000
 0D6  H42   C4   C51   109.30  3.000
 0D6  H41   C4   C51   109.26  3.000
 0D6  H42   C4   C31   108.08  3.000
 0D6  H41   C4   C31   110.41  3.000
 0D6  C51   C4   C31   113.34  3.000
 0D6  H521  C51  H511  106.75  3.000
 0D6  H521  C51  C1'   109.85  3.000
 0D6  H511  C51  C1'   109.92  3.000
 0D6  H521  C51  C4    109.90  3.000
 0D6  H511  C51  C4    109.14  3.000
 0D6  C1'   C51  C4    111.18  3.000
 0D6  C6'   C1'  C2'   118.43  3.000
 0D6  C6'   C1'  C51   120.67  3.000
 0D6  C2'   C1'  C51   120.85  3.000
 0D6  H2'   C2'  C3'   119.70  3.000
 0D6  H2'   C2'  C1'   119.38  3.000
 0D6  C3'   C2'  C1'   120.92  3.000
 0D6  H3'   C3'  C4'   120.07  3.000
 0D6  H3'   C3'  C2'   119.82  3.000
 0D6  C4'   C3'  C2'   120.11  3.000
 0D6  H4'   C4'  C5'   120.24  3.000
 0D6  H4'   C4'  C3'   120.26  3.000
 0D6  C5'   C4'  C3'   119.51  3.000
 0D6  H5'   C5'  C6'   119.81  3.000
 0D6  H5'   C5'  C4'   120.05  3.000
 0D6  C6'   C5'  C4'   120.14  3.000
 0D6  H6'   C6'  C5'   119.69  3.000
 0D6  H6'   C6'  C1'   119.41  3.000
 0D6  C5'   C6'  C1'   120.90  3.000
 0D6  H1    C12  C61   119.81  3.000
 0D6  H1    C12  C22   119.84  3.000
 0D6  C61   C12  C22   120.35  3.000
 0D6  H2    C22  C32   119.68  3.000
 0D6  H2    C22  C12   120.19  3.000
 0D6  C32   C22  C12   120.14  3.000
 0D6  H33   C32  C41   120.91  3.000
 0D6  H33   C32  C22   120.20  3.000
 0D6  C41   C32  C22   118.89  3.000
 0D6  C52   C41  S1    119.17  3.000
 0D6  C52   C41  C32   121.62  3.000
 0D6  S1    C41  C32   119.21  3.000
 0D6  O2    S1   O11   118.31  3.000
 0D6  O2    S1   C41   108.65  3.000
 0D6  O11   S1   C41   108.38  3.000
 0D6  O2    S1   C11   108.51  3.000
 0D6  O11   S1   C11   108.64  3.000
 0D6  C41   S1   C11   103.32  3.000
 0D6  H5    C52  C61   120.09  3.000
 0D6  H5    C52  C41   121.01  3.000
 0D6  C61   C52  C41   118.90  3.000
 0D6  H6    C61  C52   119.66  3.000
 0D6  H6    C61  C12   120.23  3.000
 0D6  C52   C61  C12   120.11  3.000
 0D6  H12   C11  H11   108.48  3.000
 0D6  H12   C11  S1    106.42  3.000
 0D6  H11   C11  S1    106.13  3.000
 0D6  S1    C11  C21   110.88  3.000
 0D6  H12   C11  C21   111.82  3.000
 0D6  H11   C11  C21   112.74  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
 0D6  CONST_01  C4'   C3'  C2'  C1'     0.00   0.0  0
 0D6  CONST_02  C4'   C5'  C6'  C1'     0.00   0.0  0
 0D6  CONST_03  C5'   C6'  C1'  C2'     0.00   0.0  0
 0D6  CONST_04  C5'   C4'  C3'  C2'     0.00   0.0  0
 0D6  CONST_05  C6'   C1'  C2'  C3'     0.00   0.0  0
 0D6  CONST_06  C6'   C5'  C4'  C3'     0.00   0.0  0
 0D6  CONST_07  C41   C32  C22  C12     0.00   0.0  0
 0D6  CONST_08  C41   C52  C61  C12     0.00   0.0  0
 0D6  CONST_09  C52   C61  C12  C22     0.00   0.0  0
 0D6  CONST_10  C52   C41  C32  C22     0.00   0.0  0
 0D6  CONST_11  C61   C12  C22  C32     0.00   0.0  0
 0D6  CONST_12  C61   C52  C41  C32     0.00   0.0  0
 0D6  CONST_13  C3'   C2'  C1'  C51   180.00   0.0  0
 0D6  CONST_14  C5'   C6'  C1'  C51   180.00   0.0  0
 0D6  CONST_15  S1    C41  C32  C22   180.00   0.0  0
 0D6  CONST_16  C61   C52  C41  S1    180.00   0.0  0
 0D6  CONST_17  H3'   C3'  C2'  C1'   180.00   0.0  0
 0D6  CONST_18  H5'   C5'  C6'  C1'   180.00   0.0  0
 0D6  CONST_19  H6'   C6'  C1'  C2'   180.00   0.0  0
 0D6  CONST_20  H4'   C4'  C3'  C2'   180.00   0.0  0
 0D6  CONST_21  H2'   C2'  C3'  C4'   180.00   0.0  0
 0D6  CONST_22  H33   C32  C22  C12   180.00   0.0  0
 0D6  CONST_23  H5    C52  C61  C12   180.00   0.0  0
 0D6  CONST_24  H6    C61  C12  C22   180.00   0.0  0
 0D6  CONST_25  H1    C12  C22  C32   180.00   0.0  0
 0D6  CONST_26  H2    C22  C32  C41   180.00   0.0  0
 0D6  CONST_27  C2    N1   C1   O1      0.00   0.0  0
 0D6  CONST_29  N     C1   N1   C2    180.00   0.0  0
 0D6  CONST_31  CA    N    C1   N1    180.00   0.0  0
 0D6  CONST_33  CA    N    C1   O1      0.00   0.0  0
 0D6  CONST_34  C31   N2   C    CA    180.00   0.0  0
 0D6  CONST_35  C31   N2   C    O       0.00   0.0  0
 0D6  CONST_36  HN2   N2   C    CA      0.00   0.0  0
 0D6  Var_01    N4    C3   C2   N1     53.66  30.0  1
 0D6  Var_02    N4    C5   C6   N1    -53.04  30.0  1
 0D6  Var_03    C5    C6   N1   C2     53.94  30.0  1
 0D6  Var_04    C5    N4   C3   C2    -52.50  30.0  1
 0D6  Var_05    C6    N1   C2   C3    -54.25  30.0  1
 0D6  Var_06    C6    C5   N4   C3     52.17  30.0  1
 0D6  Var_07    C32   C41  S1   C11   -92.73  30.0  2
 0D6  Var_08    C2'   C1'  C51  C4    -90.22  30.0  2
 0D6  Var_09    C41   S1   C11  C21  -176.50  30.0  3
 0D6  Var_10    C1'   C51  C4   C31  -177.86  30.0  3
 0D6  Var_11    CD1   CG   CB   CA     61.05  30.0  3
 0D6  Var_12    S1    C11  C21  C31   175.90  30.0  1
 0D6  Var_13    HD11  CD1  CG   CB    176.31  30.0  3
 0D6  Var_14    HD21  CD2  CG   CB    176.67  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
 0D6  chir_01  CA   N   C    CB  positiv
 0D6  chir_02  C31  N2  C21  C4  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
 0D6  plan-1  C51  0.020
 0D6  plan-1  C1'  0.020
 0D6  plan-1  C2'  0.020
 0D6  plan-1  C3'  0.020
 0D6  plan-1  C4'  0.020
 0D6  plan-1  C5'  0.020
 0D6  plan-1  C6'  0.020
 0D6  plan-1  H2'  0.020
 0D6  plan-1  H3'  0.020
 0D6  plan-1  H4'  0.020
 0D6  plan-1  H5'  0.020
 0D6  plan-1  H6'  0.020
 0D6  plan-2  C12  0.020
 0D6  plan-2  C22  0.020
 0D6  plan-2  C32  0.020
 0D6  plan-2  C41  0.020
 0D6  plan-2  S1   0.020
 0D6  plan-2  C52  0.020
 0D6  plan-2  C61  0.020
 0D6  plan-2  H2   0.020
 0D6  plan-2  H33  0.020
 0D6  plan-2  H5   0.020
 0D6  plan-2  H6   0.020
 0D6  plan-2  H1   0.020
 0D6  plan-3  N1   0.020
 0D6  plan-3  C1   0.020
 0D6  plan-3  O1   0.020
 0D6  plan-3  C2   0.020
 0D6  plan-3  C6   0.020
 0D6  plan-3  N    0.020
 0D6  plan-3  CA   0.020
 0D6  plan-3  H    0.020
 0D6  plan-4  CA   0.020
 0D6  plan-4  C    0.020
 0D6  plan-4  O    0.020
 0D6  plan-4  C31  0.020
 0D6  plan-4  N2   0.020
 0D6  plan-4  HN2  0.020

