# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 11:01:28 2020
#   Inital geometry file: a 259 line input string
#   Ligand name: N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
#
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
 0FP  0FP  N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide  peptide  114  51  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FP
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
 0FP  CA    C  CH2   0  -0.586    8.5730  -0.9075   0.3071
 0FP  C     C  C     0   0.568    7.3064  -0.3922   0.9554
 0FP  O     O  O     0  -0.496    7.0326  -0.6199   2.1248
 0FP  CB    C  CH2   0  -0.413    9.7555  -0.9983   1.2613
 0FP  CG    C  CH2   0  -0.421   10.9606  -1.6676   0.6129
 0FP  CD    C  CH2   0  -0.425   12.1559  -1.7731   1.5504
 0FP  CE    C  CH2   0  -0.271   13.3391  -2.4854   0.9131
 0FP  NZ    N  NH2   0  -0.801   14.4640  -2.5598   1.8350
 0FP  N     N  NH1   0  -0.641    6.4949   0.3022   0.1319
 0FP  CA1   C  CH1   0  -0.185    5.1534   0.7080   0.4729
 0FP  CB1   C  CT    0  -0.085    4.9852   2.2525   0.5301
 0FP  CG1   C  CH3   0  -0.652    5.4251   2.9294  -0.7683
 0FP  CG2   C  CH3   0  -0.663    3.5220   2.6020   0.8150
 0FP  CG3   C  CH3   0  -0.643    5.8473   2.7712   1.6833
 0FP  C1    C  C     0   0.573    4.1957   0.0522  -0.5173
 0FP  O1    O  O     0  -0.482    4.4333   0.0303  -1.7156
 0FP  N1    N  NH1   0  -0.632    3.0979  -0.4889   0.0365
 0FP  CA2   C  CH1   0  -0.186    1.9748  -0.9879  -0.7223
 0FP  CB2   C  CT    0  -0.090    1.7972  -2.5244  -0.6088
 0FP  CG11  C  CH3   0  -0.650    1.5802  -2.9779   0.8343
 0FP  CG21  C  CH3   0  -0.672    0.6050  -2.9457  -1.4695
 0FP  CG31  C  CH3   0  -0.639    3.0631  -3.1863  -1.1589
 0FP  C2    C  C     0   0.593    0.7512  -0.1953  -0.2691
 0FP  O2    O  O     0  -0.485    0.5049  -0.0098   0.9137
 0FP  N2    N  NH1   0  -0.623   -0.0031   0.3124  -1.2503
 0FP  CA3   C  CH1   0  -0.194   -1.1688   1.1050  -0.9736
 0FP  CB3   C  CH2   0  -0.633   -1.6198   1.8200  -2.2417
 0FP  CG4   C  C     0   0.582   -0.6383   2.9081  -2.6579
 0FP  OD1   O  O     0  -0.482    0.2577   3.2648  -1.9058
 0FP  ND2   N  NT    0  -0.458   -0.8363   3.4591  -3.8726
 0FP  CE1   C  CH3   0  -0.525    0.1043   4.4385  -4.3798
 0FP  CE2   C  CH3   0  -0.532   -1.8253   2.9656  -4.8118
 0FP  C3    C  C     0   0.564   -2.3107   0.2259  -0.4551
 0FP  O3    O  O     0  -0.475   -2.4599  -0.9239  -0.8311
 0FP  N3    N  NH1   0  -0.628   -3.1375   0.8593   0.3908
 0FP  CA4   C  CH1   0  -0.109   -4.3172   0.2665   0.9813
 0FP  C4    C  CH1   0  -0.060   -5.5336   1.1500   0.6410
 0FP  O4    O  OH1   0  -0.667   -5.3525   2.4572   1.0974
 0FP  CB4   C  CH3   0  -0.668   -4.1252   0.0625   2.4789
 0FP  C11   C  C     0   0.508   -6.8022   0.5626   1.2547
 0FP  O11   O  O     0  -0.480   -7.3667   1.1449   2.1699
 0FP  N21   N  NH1   0  -0.637   -7.1983  -0.6140   0.7598
 0FP  C31   C  CH1   0  -0.151   -8.3390  -1.3483   1.2729
 0FP  C311  C  CH2   0  -0.442   -8.1714  -2.8355   0.9547
 0FP  C32   C  CH3   0  -0.666   -6.9374  -3.4575   1.5929
 0FP  C41   C  CR6   0   0.168   -9.6513  -0.8218   0.7357
 0FP  C5    C  CR16  0  -0.311  -10.7586  -0.7467   1.5736
 0FP  C6    C  CR16  0  -0.241  -11.9891  -0.3231   1.0888
 0FP  C7    C  CR16  0  -0.270  -12.1244   0.0335  -0.2461
 0FP  C8    C  CR16  0  -0.240  -11.0223  -0.0361  -1.0893
 0FP  C9    C  CR16  0  -0.312   -9.7944  -0.4615  -0.6011
 0FP  HA2   H  HCH2  0   0.268    8.3401  -1.9060  -0.0807
 0FP  HA    H  HCH2  0   0.251    8.8355  -0.3026  -0.5650
 0FP  HB1   H  HCH2  0   0.223   10.0320   0.0039   1.6021
 0FP  HB2   H  HCH2  0   0.224    9.4659  -1.5597   2.1522
 0FP  HG1   H  HCH2  0   0.212   10.6743  -2.6698   0.2754
 0FP  HG2   H  HCH2  0   0.213   11.2498  -1.1154  -0.2878
 0FP  HD1   H  HCH2  0   0.211   12.4635  -0.7686   1.8626
 0FP  HD2   H  HCH2  0   0.212   11.8664  -2.3055   2.4620
 0FP  HE1   H  HCH2  0   0.211   13.0414  -3.5053   0.6542
 0FP  HE2   H  HCH2  0   0.186   13.5828  -1.9881  -0.0375
 0FP  HZ1   H  HNH2  0   0.345   15.2196  -3.0795   1.4071
 0FP  HZ2   H  HNH2  0   0.336   14.8298  -1.6279   1.9889
 0FP  H     H  HNH1  0   0.397    6.7728   0.4051  -0.8316
 0FP  HA1   H  HCH1  0   0.273    4.9494   0.3263   1.4758
 0FP  HG11  H  HCH3  0   0.236    4.8351   2.6073  -1.6262
 0FP  HG12  H  HCH3  0   0.231    5.3059   4.0102  -0.6747
 0FP  HG13  H  HCH3  0   0.224    6.4773   2.7409  -0.9881
 0FP  HG21  H  HCH3  0   0.227    3.1388   2.0642   1.6852
 0FP  HG22  H  HCH3  0   0.237    3.4335   3.6685   1.0288
 0FP  HG23  H  HCH3  0   0.238    2.8629   2.3908  -0.0296
 0FP  HG31  H  HCH3  0   0.232    6.9030   2.5388   1.5383
 0FP  HG32  H  HCH3  0   0.231    5.7561   3.8565   1.7600
 0FP  HG33  H  HCH3  0   0.227    5.5354   2.3424   2.6376
 0FP  H1    H  HNH1  0   0.399    2.9716  -0.4035   1.0333
 0FP  HA3   H  HCH1  0   0.274    2.1795  -0.7665  -1.7723
 0FP  HG14  H  HCH3  0   0.235    0.6468  -2.6037   1.2537
 0FP  HG15  H  HCH3  0   0.230    1.5438  -4.0680   0.8737
 0FP  HG16  H  HCH3  0   0.222    2.3962  -2.6602   1.4861
 0FP  HG24  H  HCH3  0   0.225    0.7365  -2.6352  -2.5092
 0FP  HG25  H  HCH3  0   0.235    0.5058  -4.0325  -1.4633
 0FP  HG26  H  HCH3  0   0.249   -0.3379  -2.5281  -1.1151
 0FP  HG34  H  HCH3  0   0.229    3.9457  -2.9285  -0.5718
 0FP  HG35  H  HCH3  0   0.232    2.9577  -4.2722  -1.1353
 0FP  HG36  H  HCH3  0   0.226    3.2482  -2.8914  -2.1934
 0FP  H2    H  HNH1  0   0.402    0.2275   0.1040  -2.2082
 0FP  HA11  H  HCH1  0   0.282   -0.9168   1.8511  -0.2161
 0FP  HB21  H  HCH2  0   0.290   -1.7666   1.0887  -3.0413
 0FP  HB3   H  HCH2  0   0.305   -2.5991   2.2772  -2.0713
 0FP  HE11  H  HCH3  0   0.239    0.8579   3.9758  -5.0220
 0FP  HE12  H  HCH3  0   0.243   -0.4306   5.1838  -4.9666
 0FP  HE13  H  HCH3  0   0.256    0.6102   4.9431  -3.5630
 0FP  HE21  H  HCH3  0   0.259   -2.7733   2.7494  -4.3241
 0FP  HE22  H  HCH3  0   0.258   -2.0152   3.7360  -5.5554
 0FP  HE23  H  HCH3  0   0.245   -1.4892   2.0675  -5.3360
 0FP  H3    H  HNH1  0   0.400   -2.8973   1.7907   0.6954
 0FP  HA4   H  HCH1  0   0.255   -4.4541  -0.7058   0.5052
 0FP  HB11  H  HCH3  0   0.237   -4.9811  -0.4423   2.9286
 0FP  HB22  H  HCH3  0   0.251   -3.2487  -0.5584   2.6590
 0FP  HB31  H  HCH3  0   0.234   -3.9784   1.0110   2.9966
 0FP  HN2   H  HNH1  0   0.405   -6.7132  -0.9877  -0.0419
 0FP  HC3   H  HCH1  0   0.262   -8.3421  -1.2309   2.3602
 0FP  H311  H  HCH2  0   0.251   -9.0670  -3.3505   1.3073
 0FP  H312  H  HCH2  0   0.234   -8.1505  -2.9714  -0.1313
 0FP  H321  H  HCH3  0   0.241   -6.9090  -4.5302   1.4035
 0FP  H322  H  HCH3  0   0.220   -6.0108  -3.0350   1.2028
 0FP  H323  H  HCH3  0   0.227   -6.9382  -3.3117   2.6743
 0FP  HC5   H  HCR6  0   0.250  -10.6566  -1.0179   2.6183
 0FP  HC6   H  HCR6  0   0.255  -12.8391  -0.2668   1.7566
 0FP  HC7   H  HCR6  0   0.255  -13.0808   0.3670  -0.6272
 0FP  HC8   H  HCR6  0   0.256  -11.1186   0.2415  -2.1311
 0FP  HC9   H  HCR6  0   0.242   -8.9442  -0.5052  -1.2715
 0FP  H62   H  HCH1  0   0.269   -5.6394   1.1659  -0.4511
 0FP  H63   H  HOH1  0   0.448   -5.9125   2.5627   1.8802

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
 0FP  CA    C     single    1.525  0.021  1.525
 0FP  CA    CB    single    1.521  0.033  1.521
 0FP  CA    HA2   single    0.970  0.020  1.090
 0FP  CA    HA    single    0.970  0.020  0.970
 0FP  C     O     double    1.231  0.020  1.231
 0FP  C     N     single    1.349  0.020  1.349
 0FP  CB    CG    single    1.523  0.020  1.523
 0FP  CB    HB1   single    0.970  0.020  1.090
 0FP  CB    HB2   single    0.970  0.020  1.090
 0FP  CG    CD    single    1.523  0.020  1.523
 0FP  CG    HG1   single    0.970  0.020  1.090
 0FP  CG    HG2   single    0.970  0.020  1.090
 0FP  CD    CE    single    1.521  0.020  1.521
 0FP  CD    HD1   single    0.970  0.020  1.090
 0FP  CD    HD2   single    0.970  0.020  1.090
 0FP  CE    NZ    single    1.456  0.020  1.456
 0FP  CE    HE1   single    0.970  0.020  1.090
 0FP  CE    HE2   single    0.970  0.020  1.090
 0FP  NZ    HZ1   single    0.890  0.020  1.040
 0FP  NZ    HZ2   single    0.890  0.020  1.040
 0FP  N     CA1   single    1.442  0.020  1.442
 0FP  N     H     single    0.860  0.020  0.860
 0FP  CA1   CB1   single    1.555  0.020  1.555
 0FP  CA1   C1    single    1.526  0.020  1.526
 0FP  CA1   HA1   single    0.970  0.020  1.090
 0FP  CB1   CG1   single    1.529  0.020  1.529
 0FP  CB1   CG2   single    1.531  0.020  1.531
 0FP  CB1   CG3   single    1.530  0.020  1.530
 0FP  CG1   HG11  single    0.970  0.020  1.090
 0FP  CG1   HG12  single    0.970  0.020  1.090
 0FP  CG1   HG13  single    0.970  0.020  1.090
 0FP  CG2   HG21  single    0.970  0.020  1.090
 0FP  CG2   HG22  single    0.970  0.020  1.090
 0FP  CG2   HG23  single    0.970  0.020  1.090
 0FP  CG3   HG31  single    0.970  0.020  1.090
 0FP  CG3   HG32  single    0.970  0.020  1.090
 0FP  CG3   HG33  single    0.970  0.020  1.090
 0FP  C1    O1    double    1.222  0.020  1.222
 0FP  C1    N1    single    1.343  0.020  1.343
 0FP  N1    CA2   single    1.444  0.020  1.444
 0FP  N1    H1    single    0.860  0.020  1.020
 0FP  CA2   CB2   single    1.551  0.020  1.551
 0FP  CA2   C2    single    1.527  0.020  1.527
 0FP  CA2   HA3   single    0.970  0.020  1.090
 0FP  CB2   CG11  single    1.528  0.020  1.528
 0FP  CB2   CG21  single    1.530  0.020  1.530
 0FP  CB2   CG31  single    1.531  0.020  1.531
 0FP  CG11  HG14  single    0.970  0.020  1.090
 0FP  CG11  HG15  single    0.970  0.020  1.090
 0FP  CG11  HG16  single    0.970  0.020  1.090
 0FP  CG21  HG24  single    0.970  0.020  1.090
 0FP  CG21  HG25  single    0.970  0.020  1.090
 0FP  CG21  HG26  single    0.970  0.020  1.090
 0FP  CG31  HG34  single    0.970  0.020  1.090
 0FP  CG31  HG35  single    0.970  0.020  1.090
 0FP  CG31  HG36  single    0.970  0.020  1.090
 0FP  C2    O2    double    1.222  0.020  1.222
 0FP  C2    N2    single    1.338  0.020  1.338
 0FP  N2    CA3   single    1.437  0.020  1.437
 0FP  N2    H2    single    0.860  0.020  1.020
 0FP  CA3   CB3   single    1.524  0.020  1.524
 0FP  CA3   C3    single    1.532  0.020  1.532
 0FP  CA3   HA11  single    0.970  0.020  1.090
 0FP  CB3   CG4   single    1.523  0.020  1.523
 0FP  CB3   HB21  single    0.970  0.020  1.090
 0FP  CB3   HB3   single    0.970  0.020  1.090
 0FP  CG4   OD1   double    1.223  0.020  1.223
 0FP  CG4   ND2   single    1.348  0.020  1.348
 0FP  ND2   CE1   single    1.450  0.020  1.450
 0FP  ND2   CE2   single    1.450  0.020  1.450
 0FP  CE1   HE11  single    0.970  0.020  1.090
 0FP  CE1   HE12  single    0.970  0.020  1.090
 0FP  CE1   HE13  single    0.970  0.020  1.090
 0FP  CE2   HE21  single    0.970  0.020  1.090
 0FP  CE2   HE22  single    0.970  0.020  1.090
 0FP  CE2   HE23  single    0.970  0.020  1.090
 0FP  C3    O3    double    1.219  0.020  1.219
 0FP  C3    N3    single    1.342  0.020  1.342
 0FP  N3    CA4   single    1.446  0.020  1.446
 0FP  N3    H3    single    0.860  0.020  1.020
 0FP  CA4   C4    single    1.541  0.020  1.541
 0FP  CA4   CB4   single    1.524  0.020  1.524
 0FP  CA4   HA4   single    0.970  0.020  1.090
 0FP  C4    O4    single    1.396  0.020  1.396
 0FP  C4    C11   single    1.527  0.020  1.527
 0FP  CB4   HB11  single    0.970  0.020  1.090
 0FP  CB4   HB22  single    0.970  0.020  1.090
 0FP  CB4   HB31  single    0.970  0.020  1.090
 0FP  C11   O11   double    1.223  0.020  1.223
 0FP  C11   N21   single    1.337  0.020  1.337
 0FP  N21   C31   single    1.450  0.020  1.450
 0FP  N21   HN2   single    0.860  0.020  1.020
 0FP  C31   C311  single    1.530  0.020  1.530
 0FP  C31   C41   single    1.513  0.020  1.513
 0FP  C31   HC3   single    0.970  0.020  1.090
 0FP  C311  C32   single    1.522  0.020  1.522
 0FP  C311  H311  single    0.970  0.020  1.090
 0FP  C311  H312  single    0.970  0.020  1.090
 0FP  C32   H321  single    0.970  0.020  1.090
 0FP  C32   H322  single    0.970  0.020  1.090
 0FP  C32   H323  single    0.970  0.020  1.090
 0FP  C41   C5    aromatic  1.391  0.020  1.391
 0FP  C41   C9    aromatic  1.392  0.020  1.392
 0FP  C5    C6    aromatic  1.389  0.020  1.389
 0FP  C5    HC5   single    0.930  0.020  1.080
 0FP  C6    C7    aromatic  1.388  0.020  1.388
 0FP  C6    HC6   single    0.930  0.020  1.080
 0FP  C7    C8    aromatic  1.389  0.020  1.389
 0FP  C7    HC7   single    0.930  0.020  1.080
 0FP  C8    C9    aromatic  1.388  0.020  1.388
 0FP  C8    HC8   single    0.930  0.020  1.080
 0FP  C9    HC9   single    0.930  0.020  1.080
 0FP  C4    H62   single    0.970  0.020  1.090
 0FP  O4    H63   single    0.850  0.020  0.980

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
 0FP  HA    CA    HA2   105.83  3.000
 0FP  HA    CA    CB    109.00  3.000
 0FP  HA2   CA    CB    109.42  3.000
 0FP  HA    CA    C     110.00  3.000
 0FP  HA2   CA    C     106.49  3.000
 0FP  CB    CA    C     110.50  1.500
 0FP  N     C     O     123.04  3.000
 0FP  N     C     CA    111.00  2.800
 0FP  O     C     CA    120.80  1.700
 0FP  HB2   CB    HB1   106.49  3.000
 0FP  HB2   CB    CG    109.34  3.000
 0FP  HB1   CB    CG    109.58  3.000
 0FP  HB2   CB    CA    109.63  3.000
 0FP  HB1   CB    CA    109.69  3.000
 0FP  CG    CB    CA    111.96  3.000
 0FP  HG2   CG    HG1   106.07  3.000
 0FP  HG2   CG    CD    109.51  3.000
 0FP  HG1   CG    CD    109.35  3.000
 0FP  HG2   CG    CB    109.72  3.000
 0FP  HG1   CG    CB    109.05  3.000
 0FP  CD    CG    CB    112.92  3.000
 0FP  HD2   CD    HD1   106.42  3.000
 0FP  HD2   CD    CE    109.08  3.000
 0FP  HD1   CD    CE    109.29  3.000
 0FP  HD2   CD    CG    109.80  3.000
 0FP  HD1   CD    CG    109.40  3.000
 0FP  CE    CD    CG    112.66  3.000
 0FP  HE2   CE    HE1   106.10  3.000
 0FP  HE2   CE    NZ    113.52  3.000
 0FP  HE1   CE    NZ    108.22  3.000
 0FP  HE2   CE    CD    108.82  3.000
 0FP  HE1   CE    CD    108.91  3.000
 0FP  NZ    CE    CD    111.07  3.000
 0FP  HZ2   NZ    HZ1   105.48  3.000
 0FP  HZ2   NZ    CE    109.16  3.000
 0FP  HZ1   NZ    CE    109.59  3.000
 0FP  H     N     CA1   116.98  3.000
 0FP  H     N     C     118.05  3.000
 0FP  CA1   N     C     124.06  3.000
 0FP  HA1   CA1   C1    109.17  3.000
 0FP  HA1   CA1   CB1   107.04  3.000
 0FP  C1    CA1   CB1   112.52  3.000
 0FP  HA1   CA1   N     107.01  3.000
 0FP  C1    CA1   N     108.03  3.000
 0FP  CB1   CA1   N     112.88  3.000
 0FP  CG3   CB1   CG2   108.71  3.000
 0FP  CG3   CB1   CG1   109.13  3.000
 0FP  CG2   CB1   CG1   109.38  3.000
 0FP  CG3   CB1   CA1   107.67  3.000
 0FP  CG2   CB1   CA1   109.70  3.000
 0FP  CG1   CB1   CA1   112.17  3.000
 0FP  HG13  CG1   HG12  107.08  3.000
 0FP  HG13  CG1   HG11  108.21  3.000
 0FP  HG12  CG1   HG11  107.52  3.000
 0FP  HG13  CG1   CB1   111.83  3.000
 0FP  HG12  CG1   CB1   109.52  3.000
 0FP  HG11  CG1   CB1   112.45  3.000
 0FP  HG23  CG2   HG22  106.96  3.000
 0FP  HG23  CG2   HG21  108.01  3.000
 0FP  HG22  CG2   HG21  107.25  3.000
 0FP  HG23  CG2   CB1   112.88  3.000
 0FP  HG22  CG2   CB1   109.69  3.000
 0FP  HG21  CG2   CB1   111.78  3.000
 0FP  HG33  CG3   HG32  107.77  3.000
 0FP  HG33  CG3   HG31  108.00  3.000
 0FP  HG32  CG3   HG31  107.58  3.000
 0FP  HG33  CG3   CB1   111.38  3.000
 0FP  HG32  CG3   CB1   110.05  3.000
 0FP  HG31  CG3   CB1   111.89  3.000
 0FP  N1    C1    O1    123.78  3.000
 0FP  N1    C1    CA1   114.75  3.000
 0FP  O1    C1    CA1   121.48  3.000
 0FP  H1    N1    CA2   116.82  3.000
 0FP  H1    N1    C1    118.41  3.000
 0FP  CA2   N1    C1    123.92  3.000
 0FP  HA3   CA2   C2    109.28  3.000
 0FP  HA3   CA2   CB2   107.01  3.000
 0FP  C2    CA2   CB2   113.63  3.000
 0FP  HA3   CA2   N1    106.82  3.000
 0FP  C2    CA2   N1    106.73  3.000
 0FP  CB2   CA2   N1    113.13  3.000
 0FP  CG31  CB2   CG21  108.86  3.000
 0FP  CG31  CB2   CG11  109.18  3.000
 0FP  CG21  CB2   CG11  109.81  3.000
 0FP  CG31  CB2   CA2   107.90  3.000
 0FP  CG21  CB2   CA2   108.72  3.000
 0FP  CG11  CB2   CA2   112.30  3.000
 0FP  HG16  CG11  HG15  107.10  3.000
 0FP  HG16  CG11  HG14  108.10  3.000
 0FP  HG15  CG11  HG14  107.50  3.000
 0FP  HG16  CG11  CB2   111.80  3.000
 0FP  HG15  CG11  CB2   109.59  3.000
 0FP  HG14  CG11  CB2   112.53  3.000
 0FP  HG26  CG21  HG25  107.51  3.000
 0FP  HG26  CG21  HG24  107.72  3.000
 0FP  HG25  CG21  HG24  107.41  3.000
 0FP  HG26  CG21  CB2   112.68  3.000
 0FP  HG25  CG21  CB2   110.00  3.000
 0FP  HG24  CG21  CB2   111.30  3.000
 0FP  HG36  CG31  HG35  107.80  3.000
 0FP  HG36  CG31  HG34  108.00  3.000
 0FP  HG35  CG31  HG34  107.55  3.000
 0FP  HG36  CG31  CB2   111.35  3.000
 0FP  HG35  CG31  CB2   110.04  3.000
 0FP  HG34  CG31  CB2   111.93  3.000
 0FP  N2    C2    O2    122.58  3.000
 0FP  N2    C2    CA2   115.55  3.000
 0FP  O2    C2    CA2   121.84  3.000
 0FP  H2    N2    CA3   118.90  3.000
 0FP  H2    N2    C2    119.34  3.000
 0FP  CA3   N2    C2    121.71  3.000
 0FP  HA11  CA3   C3    109.21  3.000
 0FP  HA11  CA3   CB3   108.95  3.000
 0FP  C3    CA3   CB3   109.29  3.000
 0FP  HA11  CA3   N2    108.86  3.000
 0FP  C3    CA3   N2    110.70  3.000
 0FP  CB3   CA3   N2    109.80  3.000
 0FP  HB3   CB3   HB21  105.86  3.000
 0FP  HB3   CB3   CG4   108.71  3.000
 0FP  HB21  CB3   CG4   111.37  3.000
 0FP  HB3   CB3   CA3   109.35  3.000
 0FP  HB21  CB3   CA3   109.54  3.000
 0FP  CG4   CB3   CA3   111.82  3.000
 0FP  ND2   CG4   OD1   122.85  3.000
 0FP  ND2   CG4   CB3   116.32  3.000
 0FP  OD1   CG4   CB3   120.82  3.000
 0FP  CE2   ND2   CE1   116.48  3.000
 0FP  CE2   ND2   CG4   122.98  3.000
 0FP  CE1   ND2   CG4   119.73  3.000
 0FP  HE13  CE1   HE12  108.44  3.000
 0FP  HE13  CE1   HE11  108.52  3.000
 0FP  HE12  CE1   HE11  108.17  3.000
 0FP  HE13  CE1   ND2   110.70  3.000
 0FP  HE12  CE1   ND2   109.40  3.000
 0FP  HE11  CE1   ND2   111.53  3.000
 0FP  HE23  CE2   HE22  107.93  3.000
 0FP  HE23  CE2   HE21  108.65  3.000
 0FP  HE22  CE2   HE21  107.17  3.000
 0FP  HE23  CE2   ND2   112.36  3.000
 0FP  HE22  CE2   ND2   108.71  3.000
 0FP  HE21  CE2   ND2   111.81  3.000
 0FP  N3    C3    O3    124.36  3.000
 0FP  N3    C3    CA3   113.70  3.000
 0FP  O3    C3    CA3   121.89  3.000
 0FP  H3    N3    CA4   116.70  3.000
 0FP  H3    N3    C3    118.65  3.000
 0FP  CA4   N3    C3    124.51  3.000
 0FP  HA4   CA4   CB4   108.98  3.000
 0FP  HA4   CA4   C4    108.38  3.000
 0FP  CB4   CA4   C4    113.15  3.000
 0FP  HA4   CA4   N3    106.83  3.000
 0FP  CB4   CA4   N3    110.70  3.000
 0FP  C4    CA4   N3    108.58  3.000
 0FP  H62   C4    C11   108.99  3.000
 0FP  H62   C4    O4    108.92  3.000
 0FP  C11   C4    O4    109.66  3.000
 0FP  H62   C4    CA4   107.71  3.000
 0FP  C11   C4    CA4   110.27  3.000
 0FP  O4    C4    CA4   111.23  3.000
 0FP  H63   O4    C4    106.94  3.000
 0FP  HB31  CB4   HB22  108.00  3.000
 0FP  HB31  CB4   HB11  108.21  3.000
 0FP  HB22  CB4   HB11  107.43  3.000
 0FP  HB31  CB4   CA4   111.54  3.000
 0FP  HB22  CB4   CA4   109.90  3.000
 0FP  HB11  CB4   CA4   111.62  3.000
 0FP  N21   C11   O11   124.02  3.000
 0FP  N21   C11   C4    115.86  3.000
 0FP  O11   C11   C4    120.08  3.000
 0FP  HN2   N21   C31   118.15  3.000
 0FP  HN2   N21   C11   118.55  3.000
 0FP  C31   N21   C11   123.22  3.000
 0FP  HC3   C31   C41   108.25  3.000
 0FP  HC3   C31   C311  108.15  3.000
 0FP  C41   C31   C311  111.07  3.000
 0FP  HC3   C31   N21   107.43  3.000
 0FP  C41   C31   N21   112.36  3.000
 0FP  C311  C31   N21   109.41  3.000
 0FP  H312  C311  H311  106.11  3.000
 0FP  H312  C311  C32   110.47  3.000
 0FP  H311  C311  C32   109.69  3.000
 0FP  H312  C311  C31   109.22  3.000
 0FP  H311  C311  C31   107.55  3.000
 0FP  C32   C311  C31   113.50  3.000
 0FP  H323  C32   H322  107.67  3.000
 0FP  H323  C32   H321  107.68  3.000
 0FP  H322  C32   H321  107.28  3.000
 0FP  H323  C32   C311  111.12  3.000
 0FP  H322  C32   C311  112.37  3.000
 0FP  H321  C32   C311  110.52  3.000
 0FP  C9    C41   C5    118.87  3.000
 0FP  C9    C41   C31   121.36  3.000
 0FP  C5    C41   C31   119.71  3.000
 0FP  HC5   C5    C6    119.74  3.000
 0FP  HC5   C5    C41   119.48  3.000
 0FP  C6    C5    C41   120.78  3.000
 0FP  HC6   C6    C7    120.22  3.000
 0FP  HC6   C6    C5    119.76  3.000
 0FP  C7    C6    C5    120.02  3.000
 0FP  HC7   C7    C8    120.18  3.000
 0FP  HC7   C7    C6    120.26  3.000
 0FP  C8    C7    C6    119.56  3.000
 0FP  HC8   C8    C9    119.72  3.000
 0FP  HC8   C8    C7    120.04  3.000
 0FP  C9    C8    C7    120.24  3.000
 0FP  HC9   C9    C8    119.26  3.000
 0FP  HC9   C9    C41   120.20  3.000
 0FP  C8    C9    C41   120.53  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
 0FP  CONST_01  C7    C6    C5    C41     0.00   0.0  0
 0FP  CONST_02  C7    C8    C9    C41     0.00   0.0  0
 0FP  CONST_03  C8    C9    C41   C5      0.00   0.0  0
 0FP  CONST_04  C8    C7    C6    C5      0.00   0.0  0
 0FP  CONST_05  C9    C41   C5    C6      0.00   0.0  0
 0FP  CONST_06  C9    C8    C7    C6      0.00   0.0  0
 0FP  CONST_07  C6    C5    C41   C31   180.00   0.0  0
 0FP  CONST_08  C8    C9    C41   C31   180.00   0.0  0
 0FP  CONST_09  HC6   C6    C5    C41   180.00   0.0  0
 0FP  CONST_10  HC8   C8    C9    C41   180.00   0.0  0
 0FP  CONST_11  HC9   C9    C41   C5    180.00   0.0  0
 0FP  CONST_12  HC7   C7    C6    C5    180.00   0.0  0
 0FP  CONST_13  HC5   C5    C6    C7    180.00   0.0  0
 0FP  CONST_14  CA1   N     C     CA    180.00   0.0  0
 0FP  CONST_15  CA1   N     C     O       0.00   0.0  0
 0FP  CONST_16  CA2   N1    C1    CA1   180.00   0.0  0
 0FP  CONST_17  CA2   N1    C1    O1      0.00   0.0  0
 0FP  CONST_18  CA3   N2    C2    CA2   180.00   0.0  0
 0FP  CONST_19  CA3   N2    C2    O2      0.00   0.0  0
 0FP  CONST_20  CA4   N3    C3    CA3   180.00   0.0  0
 0FP  CONST_21  CE1   ND2   CG4   CB3   180.00   0.0  0
 0FP  CONST_22  CE2   ND2   CG4   CB3     0.00   0.0  0
 0FP  CONST_23  CE1   ND2   CG4   OD1     0.00   0.0  0
 0FP  CONST_24  CE2   ND2   CG4   OD1   180.00   0.0  0
 0FP  CONST_25  CA4   N3    C3    O3      0.00   0.0  0
 0FP  CONST_26  C31   N21   C11   C4    180.00   0.0  0
 0FP  CONST_27  C31   N21   C11   O11     0.00   0.0  0
 0FP  CONST_28  H     N     C     CA      0.00   0.0  0
 0FP  CONST_29  H1    N1    C1    CA1     0.00   0.0  0
 0FP  CONST_30  H2    N2    C2    CA2     0.00   0.0  0
 0FP  CONST_31  H3    N3    C3    CA3     0.00   0.0  0
 0FP  CONST_32  HN2   N21   C11   C4      0.00   0.0  0
 0FP  Var_01    CD    CG    CB    CA   -179.85  30.0  3
 0FP  Var_02    CG    CB    CA    C     173.48  30.0  3
 0FP  Var_03    CB    CA    C     O     -32.72  30.0  2
 0FP  Var_04    CE    CD    CG    CB    178.00  30.0  3
 0FP  Var_05    NZ    CE    CD    CG    179.65  30.0  3
 0FP  Var_06    OD1   CG4   CB3   CA3   -11.16  30.0  3
 0FP  Var_07    HZ1   NZ    CE    CD    177.03  30.0  3
 0FP  Var_08    HG11  CG1   CB1   CA1    61.52  30.0  3
 0FP  Var_09    HG21  CG2   CB1   CA1    51.28  30.0  3
 0FP  Var_10    HG31  CG3   CB1   CA1    60.56  30.0  3
 0FP  Var_11    HG14  CG11  CB2   CA2    65.13  30.0  3
 0FP  Var_12    HG24  CG21  CB2   CA2    56.93  30.0  3
 0FP  Var_13    HG34  CG31  CB2   CA2    62.90  30.0  3
 0FP  Var_14    HE11  CE1   ND2   CG4    95.19  30.0  3
 0FP  Var_15    HE21  CE2   ND2   CG4    44.09  30.0  3
 0FP  Var_16    H321  C32   C311  C31   175.38  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
 0FP  chir_01  CA1  N    CB1   C1   negativ
 0FP  chir_02  CA2  N1   CB2   C2   negativ
 0FP  chir_03  CA3  N2   CB3   C3   negativ
 0FP  chir_04  CA4  N3   C4    CB4  positiv
 0FP  chir_05  C4   O4   CA4   C11  negativ
 0FP  chir_06  C31  N21  C311  C41  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
 0FP  plan-1  C31  0.020
 0FP  plan-1  C41  0.020
 0FP  plan-1  C5   0.020
 0FP  plan-1  C6   0.020
 0FP  plan-1  C7   0.020
 0FP  plan-1  C8   0.020
 0FP  plan-1  C9   0.020
 0FP  plan-1  HC5  0.020
 0FP  plan-1  HC6  0.020
 0FP  plan-1  HC7  0.020
 0FP  plan-1  HC8  0.020
 0FP  plan-1  HC9  0.020
 0FP  plan-2  CA   0.020
 0FP  plan-2  C    0.020
 0FP  plan-2  O    0.020
 0FP  plan-2  N    0.020
 0FP  plan-2  CA1  0.020
 0FP  plan-2  H    0.020
 0FP  plan-3  CA1  0.020
 0FP  plan-3  C1   0.020
 0FP  plan-3  O1   0.020
 0FP  plan-3  N1   0.020
 0FP  plan-3  CA2  0.020
 0FP  plan-3  H1   0.020
 0FP  plan-4  CA2  0.020
 0FP  plan-4  C2   0.020
 0FP  plan-4  O2   0.020
 0FP  plan-4  N2   0.020
 0FP  plan-4  CA3  0.020
 0FP  plan-4  H2   0.020
 0FP  plan-5  CB3  0.020
 0FP  plan-5  CG4  0.020
 0FP  plan-5  OD1  0.020
 0FP  plan-5  ND2  0.020
 0FP  plan-5  CE1  0.020
 0FP  plan-5  CE2  0.020
 0FP  plan-6  CA3  0.020
 0FP  plan-6  C3   0.020
 0FP  plan-6  O3   0.020
 0FP  plan-6  N3   0.020
 0FP  plan-6  CA4  0.020
 0FP  plan-6  H3   0.020
 0FP  plan-7  C4   0.020
 0FP  plan-7  C11  0.020
 0FP  plan-7  O11  0.020
 0FP  plan-7  N21  0.020
 0FP  plan-7  C31  0.020
 0FP  plan-7  HN2  0.020

