# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 22:14:40 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: N~1~-{(2S,3S,5S)-1-cyclohexyl-5-[(2,2-dimethylpropyl)carbamoyl]-3-hydroxy-6-methylheptan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
#
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
 0PX  0PX  N~1~-{(2S,3S,5S)-1-cyclohexyl-5-[(2,2-dimethylpropyl)carbamoyl]-3-hydroxy-6-methylheptan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide  peptide  95  44  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0PX
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
 0PX  O     O  O     0  -0.471  -3.7376  -1.1827  -1.0154
 0PX  C     C  C     0   0.551  -3.8237  -0.0325  -0.6127
 0PX  N1    N  N     0  -0.470  -4.9534   1.6539   0.6677
 0PX  C2    C  CR6   0   0.097  -4.9612   0.4112   0.2634
 0PX  C3    C  CR16  0  -0.295  -5.9582  -0.5203   0.6192
 0PX  C4    C  CR16  0  -0.182  -6.9709  -0.1036   1.4353
 0PX  C4A   C  CR66  0   0.084  -6.9944   1.2306   1.8926
 0PX  C5    C  CR16  0  -0.312  -8.0041   1.7366   2.7413
 0PX  C6    C  CR16  0  -0.247  -7.9696   3.0418   3.1490
 0PX  C7    C  CR16  0  -0.256  -6.9266   3.8959   2.7279
 0PX  C8    C  CR16  0  -0.292  -5.9349   3.4334   1.9076
 0PX  C8A   C  CR66  0   0.221  -5.9461   2.0884   1.4720
 0PX  N     N  NH1   0  -0.649  -2.9324   0.9218  -0.9075
 0PX  CA    C  CH1   0  -0.192  -1.7161   0.6113  -1.6073
 0PX  C1    C  C     0   0.563  -0.8473  -0.3339  -0.7708
 0PX  O1    O  O     0  -0.485  -0.8435  -0.2679   0.4468
 0PX  CB    C  CH2   0  -0.612  -0.9334   1.8930  -1.8691
 0PX  CG    C  C     0   0.533  -1.6608   2.8167  -2.8309
 0PX  OD1   O  O     0  -0.486  -2.2513   2.3840  -3.8088
 0PX  ND2   N  NH2   0  -0.800  -1.5791   4.1183  -2.5316
 0PX  N2    N  NH1   0  -0.642  -0.0777  -1.1634  -1.4913
 0PX  CA1   C  CH1   0  -0.125   0.8407  -2.1300  -0.9137
 0PX  CB1   C  CH2   0  -0.394   0.4654  -3.5324  -1.3928
 0PX  CG1   C  CH1   0  -0.251   1.3050  -4.6733  -0.8200
 0PX  CD1   C  CH2   0  -0.409   0.8180  -6.0106  -1.3818
 0PX  CD2   C  CH2   0  -0.426   1.2835  -4.7096   0.7094
 0PX  CE1   C  CH2   0  -0.432   1.6093  -7.1919  -0.8306
 0PX  CE2   C  CH2   0  -0.427   2.0713  -5.8918   1.2661
 0PX  CZ    C  CH2   0  -0.429   1.5772  -7.2155   0.6937
 0PX  CH    C  CH1   0   0.041   2.3003  -1.7498  -1.2011
 0PX  OH    O  OH1   0  -0.662   2.6177  -1.9135  -2.5688
 0PX  CB11  C  CH2   0  -0.455   2.6245  -0.3532  -0.6679
 0PX  CA'   C  CH1   0  -0.367   4.0949  -0.1327  -0.2929
 0PX  CB'   C  CH1   0  -0.226   5.0990  -0.2481  -1.4605
 0PX  CG11  C  CH3   0  -0.654   4.8759   0.7557  -2.5866
 0PX  CG2   C  CH3   0  -0.673   6.5413  -0.1698  -0.9654
 0PX  C9    C  C     0   0.574   4.2140   1.2043   0.4243
 0PX  O2    O  O     0  -0.498   3.7012   2.2234  -0.0196
 0PX  N3    N  NH1   0  -0.634   4.9004   1.1760   1.5815
 0PX  C11   C  CH2   0  -0.257   5.0844   2.3125   2.4547
 0PX  C21   C  CT    0  -0.099   6.4449   3.0189   2.3414
 0PX  C31   C  CH3   0  -0.645   6.6281   3.6413   0.9582
 0PX  C41   C  CH3   0  -0.643   6.4623   4.1236   3.3985
 0PX  C51   C  CH3   0  -0.650   7.5802   2.0341   2.6178
 0PX  H3    H  HCR6  0   0.275  -5.9125  -1.5358   0.2540
 0PX  H4    H  HCR6  0   0.276  -7.7547  -0.7870   1.7375
 0PX  H5    H  HCR6  0   0.267  -8.8002   1.0779   3.0656
 0PX  H6    H  HCR6  0   0.268  -8.7440   3.4278   3.7985
 0PX  H7    H  HCR6  0   0.269  -6.9155   4.9251   3.0613
 0PX  H8    H  HCR6  0   0.267  -5.1309   4.0786   1.5777
 0PX  H     H  HNH1  0   0.406  -3.0368   1.8123  -0.4414
 0PX  HA    H  HCH1  0   0.284  -1.9553   0.1447  -2.5666
 0PX  HB2   H  HCH2  0   0.281  -0.6992   2.3924  -0.9261
 0PX  HB3   H  HCH2  0   0.302   0.0235   1.6369  -2.3321
 0PX  HD21  H  HNH2  0   0.411  -1.0685   4.4481  -1.7311
 0PX  HD22  H  HNH2  0   0.404  -1.9607   4.8115  -3.1554
 0PX  H1    H  HNH1  0   0.398  -0.2316  -1.2050  -2.4879
 0PX  HA1   H  HCH1  0   0.256   0.7021  -2.0715   0.1667
 0PX  HB21  H  HCH2  0   0.227  -0.5850  -3.7004  -1.1319
 0PX  HB31  H  HCH2  0   0.224   0.5193  -3.5678  -2.4856
 0PX  HG    H  HCH1  0   0.215   2.3467  -4.5435  -1.1419
 0PX  HD12  H  HCH2  0   0.205  -0.2420  -6.1346  -1.1288
 0PX  HD13  H  HCH2  0   0.224   0.8757  -5.9947  -2.4741
 0PX  HD23  H  HCH2  0   0.227   1.6844  -3.7809   1.1258
 0PX  HD24  H  HCH2  0   0.208   0.2413  -4.7736   1.0455
 0PX  HE12  H  HCH2  0   0.225   1.2165  -8.1278  -1.2356
 0PX  HE13  H  HCH2  0   0.207   2.6495  -7.1202  -1.1676
 0PX  HE23  H  HCH2  0   0.208   3.1312  -5.7663   1.0184
 0PX  HE22  H  HCH2  0   0.225   2.0081  -5.9003   2.3570
 0PX  HZ2   H  HCH2  0   0.207   0.5511  -7.3978   1.0320
 0PX  HZ3   H  HCH2  0   0.225   2.1807  -8.0431   1.0748
 0PX  HH    H  HCH1  0   0.235   2.9237  -2.4758  -0.6675
 0PX  HO    H  HOH1  0   0.441   2.2772  -1.1578  -3.0582
 0PX  HB11  H  HCH2  0   0.230   2.2921   0.4097  -1.3776
 0PX  HB12  H  HCH2  0   0.250   2.0279  -0.1887   0.2344
 0PX  HA'   H  HCH1  0   0.246   4.3588  -0.9267   0.4162
 0PX  HB'   H  HCH1  0   0.242   4.9566  -1.2491  -1.8747
 0PX  HG11  H  HCH3  0   0.224   5.5297   0.5195  -3.4277
 0PX  HG12  H  HCH3  0   0.218   3.8518   0.7440  -2.9593
 0PX  HG13  H  HCH3  0   0.220   5.1014   1.7746  -2.2704
 0PX  HG21  H  HCH3  0   0.225   6.7250  -0.8629  -0.1420
 0PX  HG22  H  HCH3  0   0.234   7.2346  -0.4225  -1.7692
 0PX  HG23  H  HCH3  0   0.226   6.8003   0.8330  -0.6192
 0PX  HN2   H  HNH1  0   0.394   5.2635   0.2903   1.8918
 0PX  H11   H  HCH2  0   0.243   4.2840   3.0282   2.2604
 0PX  H12   H  HCH2  0   0.241   4.9536   1.9619   3.4824
 0PX  H31   H  HCH3  0   0.222   5.8404   4.3643   0.7389
 0PX  H32   H  HCH3  0   0.222   7.5855   4.1644   0.9031
 0PX  H33   H  HCH3  0   0.233   6.6205   2.8897   0.1677
 0PX  H41   H  HCH3  0   0.224   6.3724   3.7124   4.4065
 0PX  H42   H  HCH3  0   0.228   7.3930   4.6922   3.3545
 0PX  H43   H  HCH3  0   0.224   5.6380   4.8247   3.2506
 0PX  H51   H  HCH3  0   0.224   7.6316   1.2475   1.8622
 0PX  H52   H  HCH3  0   0.228   8.5436   2.5483   2.6160
 0PX  H53   H  HCH3  0   0.223   7.4659   1.5555   3.5935

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
 0PX  O     C     double    1.231  0.020  1.231
 0PX  C     C2    single    1.503  0.020  1.503
 0PX  N1    C2    aromatic  1.307  0.020  1.307
 0PX  N1    C8A   aromatic  1.349  0.020  1.349
 0PX  C2    C3    aromatic  1.410  0.020  1.410
 0PX  C3    C4    aromatic  1.366  0.020  1.366
 0PX  C3    H3    single    0.930  0.020  1.080
 0PX  C4    C4A   aromatic  1.411  0.020  1.411
 0PX  C4    H4    single    0.930  0.020  1.080
 0PX  C4A   C5    aromatic  1.413  0.020  1.413
 0PX  C4A   C8A   aromatic  1.418  0.020  1.418
 0PX  C5    C6    aromatic  1.368  0.020  1.368
 0PX  C5    H5    single    0.930  0.020  1.080
 0PX  C6    C7    aromatic  1.412  0.020  1.412
 0PX  C6    H6    single    0.930  0.020  1.080
 0PX  C7    C8    aromatic  1.368  0.020  1.368
 0PX  C7    H7    single    0.930  0.020  1.080
 0PX  C8    C8A   aromatic  1.414  0.020  1.414
 0PX  C8    H8    single    0.930  0.020  1.080
 0PX  N     CA    single    1.458  0.019  1.458
 0PX  N     H     single    0.860  0.020  0.860
 0PX  CA    C1    single    1.532  0.020  1.532
 0PX  CA    CB    single    1.521  0.033  1.521
 0PX  CA    HA    single    0.970  0.020  0.970
 0PX  C1    O1    double    1.219  0.020  1.219
 0PX  CB    CG    single    1.519  0.020  1.519
 0PX  CB    HB2   single    0.970  0.020  1.090
 0PX  CB    HB3   single    0.970  0.020  1.090
 0PX  CG    OD1   double    1.222  0.020  1.222
 0PX  CG    ND2   single    1.338  0.020  1.338
 0PX  ND2   HD21  single    0.860  0.020  1.020
 0PX  ND2   HD22  single    0.860  0.020  1.020
 0PX  N2    CA1   single    1.453  0.020  1.453
 0PX  N2    H1    single    0.860  0.020  1.020
 0PX  CA1   CB1   single    1.529  0.020  1.529
 0PX  CA1   CH    single    1.536  0.020  1.536
 0PX  CA1   HA1   single    0.970  0.020  1.090
 0PX  CB1   CG1   single    1.528  0.020  1.528
 0PX  CB1   HB21  single    0.970  0.020  1.090
 0PX  CB1   HB31  single    0.970  0.020  1.090
 0PX  CG1   CD1   single    1.530  0.020  1.530
 0PX  CG1   CD2   single    1.530  0.020  1.530
 0PX  CG1   HG    single    0.970  0.020  1.090
 0PX  CD1   CE1   single    1.525  0.020  1.525
 0PX  CD1   HD12  single    0.970  0.020  1.090
 0PX  CD1   HD13  single    0.970  0.020  1.090
 0PX  CD2   CE2   single    1.526  0.020  1.526
 0PX  CD2   HD23  single    0.970  0.020  1.090
 0PX  CD2   HD24  single    0.970  0.020  1.090
 0PX  CE1   CZ    single    1.525  0.020  1.525
 0PX  CE1   HE12  single    0.970  0.020  1.090
 0PX  CE1   HE13  single    0.970  0.020  1.090
 0PX  CE2   CZ    single    1.524  0.020  1.524
 0PX  CE2   HE23  single    0.970  0.020  1.090
 0PX  CE2   HE22  single    0.970  0.020  1.090
 0PX  CZ    HZ2   single    0.970  0.020  1.090
 0PX  CZ    HZ3   single    0.970  0.020  1.090
 0PX  CH    OH    single    1.414  0.020  1.414
 0PX  CH    CB11  single    1.530  0.020  1.530
 0PX  CH    HH    single    0.970  0.020  1.090
 0PX  OH    HO    single    0.850  0.020  0.980
 0PX  CB11  CA'   single    1.533  0.020  1.533
 0PX  CB11  HB11  single    0.970  0.020  1.090
 0PX  CB11  HB12  single    0.970  0.020  1.090
 0PX  CA'   CB'   single    1.544  0.020  1.544
 0PX  CA'   C9    single    1.522  0.020  1.522
 0PX  CA'   HA'   single    0.970  0.020  1.090
 0PX  CB'   CG11  single    1.525  0.020  1.525
 0PX  CB'   CG2   single    1.527  0.020  1.527
 0PX  CB'   HB'   single    0.970  0.020  1.090
 0PX  CG11  HG11  single    0.970  0.020  1.090
 0PX  CG11  HG12  single    0.970  0.020  1.090
 0PX  CG11  HG13  single    0.970  0.020  1.090
 0PX  CG2   HG21  single    0.970  0.020  1.090
 0PX  CG2   HG22  single    0.970  0.020  1.090
 0PX  CG2   HG23  single    0.970  0.020  1.090
 0PX  C9    O2    double    1.224  0.020  1.224
 0PX  N3    C11   single    1.445  0.020  1.445
 0PX  N3    HN2   single    0.860  0.020  1.020
 0PX  C11   C21   single    1.537  0.020  1.537
 0PX  C11   H11   single    0.970  0.020  1.090
 0PX  C11   H12   single    0.970  0.020  1.090
 0PX  C21   C31   single    1.528  0.020  1.528
 0PX  C21   C41   single    1.529  0.020  1.529
 0PX  C21   C51   single    1.528  0.020  1.528
 0PX  C31   H31   single    0.970  0.020  1.090
 0PX  C31   H32   single    0.970  0.020  1.090
 0PX  C31   H33   single    0.970  0.020  1.090
 0PX  C41   H41   single    0.970  0.020  1.090
 0PX  C41   H42   single    0.970  0.020  1.090
 0PX  C41   H43   single    0.970  0.020  1.090
 0PX  C51   H51   single    0.970  0.020  1.090
 0PX  C51   H52   single    0.970  0.020  1.090
 0PX  C51   H53   single    0.970  0.020  1.090
 0PX  C     N     single    1.339  0.020  1.339
 0PX  C1    N2    single    1.341  0.020  1.341
 0PX  C9    N3    single    1.346  0.020  1.346

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
 0PX  N     C     C2    114.95  3.000
 0PX  N     C     O     123.48  3.000
 0PX  C2    C     O     121.56  3.000
 0PX  C8A   N1    C2    119.09  3.000
 0PX  C3    C2    N1    123.66  3.000
 0PX  C3    C2    C     119.16  3.000
 0PX  N1    C2    C     117.17  3.000
 0PX  H3    C3    C4    121.35  3.000
 0PX  H3    C3    C2    120.39  3.000
 0PX  C4    C3    C2    118.26  3.000
 0PX  H4    C4    C4A   119.63  3.000
 0PX  H4    C4    C3    120.72  3.000
 0PX  C4A   C4    C3    119.65  3.000
 0PX  C8A   C4A   C5    119.33  3.000
 0PX  C8A   C4A   C4    117.62  3.000
 0PX  C5    C4A   C4    123.06  3.000
 0PX  H5    C5    C6    120.65  3.000
 0PX  H5    C5    C4A   119.17  3.000
 0PX  C6    C5    C4A   120.19  3.000
 0PX  H6    C6    C7    119.46  3.000
 0PX  H6    C6    C5    120.09  3.000
 0PX  C7    C6    C5    120.45  3.000
 0PX  H7    C7    C8    119.94  3.000
 0PX  H7    C7    C6    119.40  3.000
 0PX  C8    C7    C6    120.66  3.000
 0PX  H8    C8    C8A   118.62  3.000
 0PX  H8    C8    C7    121.33  3.000
 0PX  C8A   C8    C7    120.05  3.000
 0PX  C8    C8A   C4A   119.33  3.000
 0PX  C8    C8A   N1    118.95  3.000
 0PX  C4A   C8A   N1    121.72  3.000
 0PX  H     N     CA    114.00  3.000
 0PX  H     N     C     117.25  3.000
 0PX  CA    N     C     111.00  2.800
 0PX  HA    CA    CB    109.00  3.000
 0PX  HA    CA    C1    109.86  3.000
 0PX  CB    CA    C1    108.74  3.000
 0PX  HA    CA    N     110.00  3.000
 0PX  CB    CA    N     110.40  1.500
 0PX  C1    CA    N     110.32  3.000
 0PX  N2    C1    O1    124.61  3.000
 0PX  N2    C1    CA    114.43  3.000
 0PX  O1    C1    CA    120.89  3.000
 0PX  HB3   CB    HB2   106.55  3.000
 0PX  HB3   CB    CG    107.06  3.000
 0PX  HB2   CB    CG    111.79  3.000
 0PX  HB3   CB    CA    108.97  3.000
 0PX  HB2   CB    CA    110.26  3.000
 0PX  CG    CB    CA    111.97  3.000
 0PX  ND2   CG    OD1   123.58  3.000
 0PX  ND2   CG    CB    114.88  3.000
 0PX  OD1   CG    CB    121.53  3.000
 0PX  HD22  ND2   HD21  117.36  3.000
 0PX  HD22  ND2   CG    120.51  3.000
 0PX  HD21  ND2   CG    121.89  3.000
 0PX  H1    N2    CA1   117.49  3.000
 0PX  H1    N2    C1    117.93  3.000
 0PX  CA1   N2    C1    124.08  3.000
 0PX  HA1   CA1   CH    107.03  3.000
 0PX  HA1   CA1   CB1   109.17  3.000
 0PX  CH    CA1   CB1   113.69  3.000
 0PX  HA1   CA1   N2    106.13  3.000
 0PX  CH    CA1   N2    111.21  3.000
 0PX  CB1   CA1   N2    109.30  3.000
 0PX  HB31  CB1   HB21  106.26  3.000
 0PX  HB31  CB1   CG1   108.84  3.000
 0PX  HB21  CB1   CG1   108.85  3.000
 0PX  HB31  CB1   CA1   109.30  3.000
 0PX  HB21  CB1   CA1   107.55  3.000
 0PX  CG1   CB1   CA1   115.63  3.000
 0PX  HG    CG1   CD2   108.01  3.000
 0PX  HG    CG1   CD1   107.32  3.000
 0PX  CD2   CG1   CD1   109.99  3.000
 0PX  HG    CG1   CB1   108.85  3.000
 0PX  CD2   CG1   CB1   112.63  3.000
 0PX  CD1   CG1   CB1   109.88  3.000
 0PX  HD13  CD1   HD12  106.43  3.000
 0PX  HD13  CD1   CE1   110.17  3.000
 0PX  HD12  CD1   CE1   109.31  3.000
 0PX  HD13  CD1   CG1   109.71  3.000
 0PX  HD12  CD1   CG1   108.77  3.000
 0PX  CE1   CD1   CG1   112.28  3.000
 0PX  HD24  CD2   HD23  106.32  3.000
 0PX  HD24  CD2   CE2   109.48  3.000
 0PX  HD23  CD2   CE2   109.25  3.000
 0PX  HD24  CD2   CG1   108.72  3.000
 0PX  HD23  CD2   CG1   110.81  3.000
 0PX  CE2   CD2   CG1   112.08  3.000
 0PX  HE13  CE1   HE12  106.46  3.000
 0PX  HE13  CE1   CZ    109.18  3.000
 0PX  HE12  CE1   CZ    110.46  3.000
 0PX  HE13  CE1   CD1   109.31  3.000
 0PX  HE12  CE1   CD1   110.06  3.000
 0PX  CZ    CE1   CD1   111.24  3.000
 0PX  HE22  CE2   HE23  106.41  3.000
 0PX  HE22  CE2   CZ    110.45  3.000
 0PX  HE23  CE2   CZ    109.15  3.000
 0PX  HE22  CE2   CD2   109.91  3.000
 0PX  HE23  CE2   CD2   109.16  3.000
 0PX  CZ    CE2   CD2   111.62  3.000
 0PX  HZ3   CZ    HZ2   106.46  3.000
 0PX  HZ3   CZ    CE2   110.34  3.000
 0PX  HZ2   CZ    CE2   109.40  3.000
 0PX  HZ3   CZ    CE1   110.41  3.000
 0PX  HZ2   CZ    CE1   109.33  3.000
 0PX  CE2   CZ    CE1   110.80  3.000
 0PX  HH    CH    CB11  108.34  3.000
 0PX  HH    CH    OH    105.47  3.000
 0PX  CB11  CH    OH    113.29  3.000
 0PX  HH    CH    CA1   106.60  3.000
 0PX  CB11  CH    CA1   111.24  3.000
 0PX  OH    CH    CA1   111.46  3.000
 0PX  HO    OH    CH    108.76  3.000
 0PX  HB12  CB11  HB11  105.33  3.000
 0PX  HB12  CB11  CA'   107.44  3.000
 0PX  HB11  CB11  CA'   110.48  3.000
 0PX  HB12  CB11  CH    108.01  3.000
 0PX  HB11  CB11  CH    110.26  3.000
 0PX  CA'   CB11  CH    114.82  3.000
 0PX  HA'   CA'   C9    108.20  3.000
 0PX  HA'   CA'   CB'   106.16  3.000
 0PX  C9    CA'   CB'   111.78  3.000
 0PX  HA'   CA'   CB11  106.54  3.000
 0PX  C9    CA'   CB11  108.46  3.000
 0PX  CB'   CA'   CB11  115.33  3.000
 0PX  HB'   CB'   CG2   107.04  3.000
 0PX  HB'   CB'   CG11  107.70  3.000
 0PX  CG2   CB'   CG11  110.11  3.000
 0PX  HB'   CB'   CA'   105.68  3.000
 0PX  CG2   CB'   CA'   111.42  3.000
 0PX  CG11  CB'   CA'   114.46  3.000
 0PX  HG13  CG11  HG12  107.66  3.000
 0PX  HG13  CG11  HG11  107.57  3.000
 0PX  HG12  CG11  HG11  107.28  3.000
 0PX  HG13  CG11  CB'   111.76  3.000
 0PX  HG12  CG11  CB'   112.52  3.000
 0PX  HG11  CG11  CB'   109.82  3.000
 0PX  HG23  CG2   HG22  107.19  3.000
 0PX  HG23  CG2   HG21  107.69  3.000
 0PX  HG22  CG2   HG21  107.55  3.000
 0PX  HG23  CG2   CB'   111.96  3.000
 0PX  HG22  CG2   CB'   110.45  3.000
 0PX  HG21  CG2   CB'   111.77  3.000
 0PX  N3    C9    O2    122.89  3.000
 0PX  N3    C9    CA'   115.26  3.000
 0PX  O2    C9    CA'   121.85  3.000
 0PX  HN2   N3    C11   117.39  3.000
 0PX  HN2   N3    C9    117.88  3.000
 0PX  C11   N3    C9    124.61  3.000
 0PX  H12   C11   H11   106.84  3.000
 0PX  H12   C11   C21   108.81  3.000
 0PX  H11   C11   C21   109.55  3.000
 0PX  H12   C11   N3    107.49  3.000
 0PX  H11   C11   N3    108.36  3.000
 0PX  C21   C11   N3    115.45  3.000
 0PX  C51   C21   C41   109.40  3.000
 0PX  C51   C21   C31   109.71  3.000
 0PX  C41   C21   C31   109.28  3.000
 0PX  C51   C21   C11   110.37  3.000
 0PX  C41   C21   C11   106.93  3.000
 0PX  C31   C21   C11   111.10  3.000
 0PX  H33   C31   H32   107.42  3.000
 0PX  H33   C31   H31   107.81  3.000
 0PX  H32   C31   H31   107.77  3.000
 0PX  H33   C31   C21   112.00  3.000
 0PX  H32   C31   C21   110.23  3.000
 0PX  H31   C31   C21   111.42  3.000
 0PX  H43   C41   H42   107.69  3.000
 0PX  H43   C41   H41   107.73  3.000
 0PX  H42   C41   H41   107.66  3.000
 0PX  H43   C41   C21   111.19  3.000
 0PX  H42   C41   C21   110.99  3.000
 0PX  H41   C41   C21   111.40  3.000
 0PX  H53   C51   H52   107.46  3.000
 0PX  H53   C51   H51   107.90  3.000
 0PX  H52   C51   H51   107.25  3.000
 0PX  H53   C51   C21   111.47  3.000
 0PX  H52   C51   C21   110.59  3.000
 0PX  H51   C51   C21   111.96  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
 0PX  CONST_01  C4    C3    C2   N1      0.00   0.0  0
 0PX  CONST_02  C4    C4A   C8A  N1      0.00   0.0  0
 0PX  CONST_03  C5    C4A   C8A  N1    180.00   0.0  0
 0PX  CONST_04  C7    C8    C8A  N1    180.00   0.0  0
 0PX  CONST_05  C4A   C8A   N1   C2      0.00   0.0  0
 0PX  CONST_06  C8    C8A   N1   C2    180.00   0.0  0
 0PX  CONST_07  C4A   C4    C3   C2      0.00   0.0  0
 0PX  CONST_08  C8A   N1    C2   C3      0.00   0.0  0
 0PX  CONST_09  C5    C4A   C4   C3    180.00   0.0  0
 0PX  CONST_10  C8A   C4A   C4   C3      0.00   0.0  0
 0PX  CONST_11  C6    C5    C4A  C4    180.00   0.0  0
 0PX  CONST_12  C8    C8A   C4A  C4    180.00   0.0  0
 0PX  CONST_13  C7    C6    C5   C4A     0.00   0.0  0
 0PX  CONST_14  C7    C8    C8A  C4A     0.00   0.0  0
 0PX  CONST_15  C8    C8A   C4A  C5      0.00   0.0  0
 0PX  CONST_16  C8    C7    C6   C5      0.00   0.0  0
 0PX  CONST_17  C8A   C4A   C5   C6      0.00   0.0  0
 0PX  CONST_18  C8A   C8    C7   C6      0.00   0.0  0
 0PX  CONST_19  C8A   N1    C2   C     180.00   0.0  0
 0PX  CONST_20  C4    C3    C2   C     180.00   0.0  0
 0PX  CONST_21  H3    C3    C2   N1    180.00   0.0  0
 0PX  CONST_22  H8    C8    C8A  N1      0.00   0.0  0
 0PX  CONST_23  H4    C4    C3   C2    180.00   0.0  0
 0PX  CONST_24  H5    C5    C4A  C4      0.00   0.0  0
 0PX  CONST_25  H6    C6    C5   C4A   180.00   0.0  0
 0PX  CONST_26  H7    C7    C6   C5    180.00   0.0  0
 0PX  CONST_27  CA    N     C    C2    180.00   0.0  0
 0PX  CONST_28  H     N     C    C2      0.00   0.0  0
 0PX  CONST_29  CA    N     C    O       0.00   0.0  0
 0PX  CONST_30  CA1   N2    C1   CA    180.00   0.0  0
 0PX  CONST_31  CA1   N2    C1   O1      0.00   0.0  0
 0PX  CONST_32  C11   N3    C9   CA'   180.00   0.0  0
 0PX  CONST_33  C11   N3    C9   O2      0.00   0.0  0
 0PX  CONST_34  H1    N2    C1   CA      0.00   0.0  0
 0PX  CONST_35  HD21  ND2   CG   CB      0.00   0.0  0
 0PX  CONST_36  HD22  ND2   CG   CB    180.00   0.0  0
 0PX  CONST_37  HN2   N3    C9   CA'     0.00   0.0  0
 0PX  Var_01    CZ    CE1   CD1  CG1    55.84  30.0  1
 0PX  Var_02    CZ    CE2   CD2  CG1   -55.44  30.0  1
 0PX  Var_03    CE2   CZ    CE1  CD1   -55.19  30.0  1
 0PX  Var_04    CE1   CZ    CE2  CD2    55.15  30.0  1
 0PX  Var_05    N1    C2    C    O     178.60  30.0  2
 0PX  Var_06    OD1   CG    CB   CA    -40.14  30.0  3
 0PX  Var_07    C21   C11   N3   C9   -100.41  30.0  3
 0PX  Var_08    C31   C21   C11  N3     64.24  30.0  3
 0PX  Var_09    HG11  CG11  CB'  CA'  -172.07  30.0  3
 0PX  Var_10    HG21  CG2   CB'  CA'    50.60  30.0  3
 0PX  Var_11    H31   C31   C21  C11    58.71  30.0  3
 0PX  Var_12    H41   C41   C21  C11    61.86  30.0  3
 0PX  Var_13    H51   C51   C21  C11    64.92  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
 0PX  chir_01  CA   N     C1   CB    positiv
 0PX  chir_02  CA1  N2    CB1  CH    negativ
 0PX  chir_03  CG1  CB1   CD1  CD2   positiv
 0PX  chir_04  CH   OH    CA1  CB11  positiv
 0PX  chir_05  CA'  CB11  CB'  C9    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
 0PX  plan-1  C     0.020
 0PX  plan-1  N1    0.020
 0PX  plan-1  C2    0.020
 0PX  plan-1  C3    0.020
 0PX  plan-1  C4    0.020
 0PX  plan-1  C4A   0.020
 0PX  plan-1  C5    0.020
 0PX  plan-1  C6    0.020
 0PX  plan-1  C7    0.020
 0PX  plan-1  C8    0.020
 0PX  plan-1  C8A   0.020
 0PX  plan-1  H3    0.020
 0PX  plan-1  H4    0.020
 0PX  plan-1  H5    0.020
 0PX  plan-1  H6    0.020
 0PX  plan-1  H7    0.020
 0PX  plan-1  H8    0.020
 0PX  plan-2  CA    0.020
 0PX  plan-2  C1    0.020
 0PX  plan-2  O1    0.020
 0PX  plan-2  N2    0.020
 0PX  plan-2  CA1   0.020
 0PX  plan-2  H1    0.020
 0PX  plan-3  CB    0.020
 0PX  plan-3  CG    0.020
 0PX  plan-3  OD1   0.020
 0PX  plan-3  ND2   0.020
 0PX  plan-3  HD21  0.020
 0PX  plan-3  HD22  0.020
 0PX  plan-4  CA'   0.020
 0PX  plan-4  C9    0.020
 0PX  plan-4  O2    0.020
 0PX  plan-4  N3    0.020
 0PX  plan-4  C11   0.020
 0PX  plan-4  HN2   0.020
 0PX  plan-5  O     0.020
 0PX  plan-5  C     0.020
 0PX  plan-5  C2    0.020
 0PX  plan-5  N     0.020
 0PX  plan-5  CA    0.020
 0PX  plan-5  H     0.020

