# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 16:21:28 2020
#   Inital geometry file: a 261 line input string
#   Ligand name: (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC
#
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
 436  436  '(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name)'  ligand  114  58  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_436
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
 436  C0   C  CH3   0  -0.523  -2.2785   2.0235  -6.3430
 436  N1   N  NH1   0  -0.586  -3.1861   1.9976  -5.2142
 436  CA1  C  CH1   0  -0.215  -2.5304   1.8810  -3.9302
 436  C1   C  C     0   0.555  -3.5830   1.7156  -2.8427
 436  N2   N  NH1   0  -0.615  -3.2275   0.8794  -1.8522
 436  CA2  C  CH1   0  -0.238  -3.9056   0.7815  -0.5870
 436  C2   C  C     0   0.623  -2.9206   1.1694   0.5193
 436  N3   N  NT    0  -0.465  -3.4039   1.3519   1.7565
 436  O1   O  O     0  -0.491  -4.6319   2.3420  -2.8628
 436  O2   O  O     0  -0.495  -1.7264   1.2581   0.2507
 436  CD3  C  CH2   0  -0.348  -4.7858   1.6093   2.1131
 436  CG3  C  CH1   0   0.065  -4.6606   2.8916   2.9391
 436  CB3  C  CH2   0  -0.509  -3.3916   2.6389   3.7469
 436  CA3  C  CH1   0  -0.057  -2.5219   1.7211   2.8700
 436  CB4  C  CH2   0  -0.578  -1.9952   0.5016   3.6572
 436  CG4  C  CR5   0   0.033  -1.6679  -0.7104   2.8521
 436  CD2  C  CR56  0   0.036  -2.5685  -1.7856   2.5622
 436  CE2  C  CR56  0   0.357  -1.8609  -2.7260   1.7792
 436  NE1  N  NR15  0  -0.763  -0.5934  -2.2627   1.6327
 436  CD1  C  CR5   0   0.226  -0.4793  -1.0449   2.2582
 436  CZ2  C  CR16  0  -0.488  -2.4537  -3.8902   1.2893
 436  CH2  C  CR6   0   0.506  -3.7725  -4.0799   1.6241
 436  CZ3  C  CR16  0  -0.423  -4.5062  -3.1945   2.4176
 436  CE3  C  CR16  0  -0.346  -3.9022  -2.0459   2.8888
 436  F    F  F     0  -0.327  -4.3979  -5.1848   1.1702
 436  CB1  C  CH3   0  -0.680  -1.6383   3.0651  -3.5295
 436  CB2  C  CH2   0  -0.417  -4.4656  -0.6259  -0.3422
 436  CG2  C  CH3   0  -0.661  -5.4549  -1.0544  -1.4133
 436  OG3  O  OH1   0  -0.664  -5.7470   3.1475   3.7855
 436  N6   N  NH1   0  -0.554   2.9720   3.0665  -2.4775
 436  CA6  C  CH1   0  -0.208   2.4006   1.7488  -2.5862
 436  N7   N  NH1   0  -0.635   2.8755  -0.4581  -1.7401
 436  CA7  C  CH1   0  -0.201   3.6278  -1.6066  -1.2940
 436  N8   N  NT    0  -0.467   3.5386  -2.6144   0.9503
 436  O6   O  O     0  -0.487   4.6195   0.9342  -2.1098
 436  O7   O  O     0  -0.509   1.6329  -2.3004  -0.2181
 436  CD8  C  CH2   0  -0.343   4.9624  -2.8689   1.0410
 436  CG8  C  CH1   0   0.061   4.9886  -4.2160   1.7706
 436  CB8  C  CH2   0  -0.507   3.8522  -4.0827   2.7821
 436  CA8  C  CH1   0  -0.070   2.8617  -3.0833   2.1610
 436  CG9  C  CR5   0   0.018   2.0488  -0.6633   2.4608
 436  CD7  C  CR56  0   0.044   2.8788   0.4144   2.0105
 436  CE7  C  CR56  0   0.354   2.0311   1.3838   1.4296
 436  NE6  N  NR15  0  -0.770   0.7557   0.9352   1.5505
 436  CD6  C  CR5   0   0.240   0.7650  -0.3025   2.1454
 436  CZ7  C  CR16  0  -0.478   2.5188   2.5547   0.8485
 436  CH7  C  CR6   0   0.527   3.8809   2.7212   0.8800
 436  CZ8  C  CR16  0  -0.423   4.7571   1.8042   1.4661
 436  CE8  C  CR16  0  -0.353   4.2568   0.6498   2.0328
 436  F5   F  F     0  -0.324   4.4106   3.8347   0.3438
 436  CB6  C  CH3   0  -0.674   1.9389   1.3448  -3.9963
 436  CB7  C  CH2   0  -0.414   3.7933  -2.6636  -2.3937
 436  CG7  C  CH3   0  -0.667   4.5327  -2.1483  -3.6186
 436  OG8  O  OH1   0  -0.664   6.1984  -4.4984   2.4189
 436  H1   H  HCH3  0   0.200  -1.5678   2.8589  -6.3549
 436  H2   H  HCH3  0   0.222  -1.6982   1.0989  -6.3699
 436  H3   H  HCH3  0   0.237  -2.8545   2.0714  -7.2671
 436  H4   H  HNH1  0   0.344  -3.7708   2.8238  -5.2223
 436  H6   H  HCH1  0   0.247  -1.9077   0.9797  -3.9634
 436  H7   H  HNH1  0   0.393  -2.3133   0.4563  -1.8985
 436  H8   H  HCH1  0   0.276  -4.7363   1.4897  -0.6169
 436  H9   H  HCH2  0   0.272  -5.4281   1.7270   1.2436
 436  H10  H  HCH2  0   0.247  -5.1961   0.7999   2.7264
 436  H11  H  HCH1  0   0.223  -4.4936   3.7226   2.2419
 436  H12  H  HCH2  0   0.266  -2.8759   3.5594   4.0174
 436  H13  H  HCH2  0   0.242  -3.6647   2.1288   4.6741
 436  H14  H  HCH1  0   0.257  -1.6729   2.2722   2.4662
 436  H15  H  HCH2  0   0.258  -1.1195   0.8361   4.2195
 436  H16  H  HCH2  0   0.245  -2.7396   0.2248   4.4094
 436  H17  H  HNR5  0   0.423   0.1142  -2.5985   0.9879
 436  H18  H  HCR6  0   0.278  -1.9139  -4.6048   0.6814
 436  H19  H  HCR6  0   0.267  -5.5396  -3.4147   2.6508
 436  H20  H  HCR6  0   0.248  -4.4710  -1.3582   3.5024
 436  H21  H  HCH3  0   0.232  -1.1972   2.9107  -2.5435
 436  H22  H  HCH3  0   0.243  -0.8200   3.1949  -4.2366
 436  H23  H  HCH3  0   0.237  -2.2139   3.9917  -3.5004
 436  H24  H  HCH2  0   0.236  -3.6399  -1.3405  -0.2805
 436  H25  H  HCH2  0   0.251  -4.9494  -0.6504   0.6352
 436  H26  H  HCH3  0   0.222  -6.2824  -0.3479  -1.4965
 436  H27  H  HCH3  0   0.227  -4.9805  -1.1296  -2.3915
 436  H28  H  HCH3  0   0.235  -5.8746  -2.0315  -1.1739
 436  H29  H  HOH1  0   0.457  -6.4683   3.5065   3.2602
 436  H30  H  HCH3  0   0.193   1.5713   4.1678  -3.6997
 436  H31  H  HCH3  0   0.216   1.2553   4.1324  -1.9654
 436  H32  H  HCH3  0   0.234   2.5796   5.1004  -2.5950
 436  H35  H  HCH1  0   0.228   1.5317   1.7164  -1.9164
 436  H37  H  HCH1  0   0.273   4.6064  -1.2454  -0.9767
 436  H38  H  HCH2  0   0.270   5.4413  -2.9148   0.0648
 436  H39  H  HCH2  0   0.248   5.4701  -2.1055   1.6391
 436  H40  H  HCH1  0   0.223   4.7397  -4.9966   1.0402
 436  H41  H  HCH2  0   0.266   3.3825  -5.0396   3.0056
 436  H42  H  HCH2  0   0.246   4.2546  -3.6890   3.7190
 436  H43  H  HCH1  0   0.258   1.9383  -3.5843   1.8743
 436  H46  H  HNR5  0   0.427  -0.0766   1.2997   1.0924
 436  H47  H  HCR6  0   0.268   1.8738   3.2888   0.3838
 436  H48  H  HCR6  0   0.259   5.8202   2.0064   1.4653
 436  H49  H  HCR6  0   0.242   4.9346  -0.0585   2.4929
 436  H50  H  HCH3  0   0.233   2.7841   1.3252  -4.6871
 436  H51  H  HCH3  0   0.232   1.4741   0.3583  -4.0042
 436  H52  H  HCH3  0   0.240   1.2059   2.0506  -4.3865
 436  H53  H  HCH2  0   0.234   4.3302  -3.5219  -1.9786
 436  H54  H  HCH2  0   0.234   2.8041  -3.0293  -2.6808
 436  H55  H  HCH3  0   0.225   3.9837  -1.3438  -4.1077
 436  H56  H  HCH3  0   0.224   5.5220  -1.7707  -3.3591
 436  H57  H  HCH3  0   0.236   4.6602  -2.9475  -4.3490
 436  H58  H  HOH1  0   0.456   6.8504  -4.7461   1.7563
 436  CB9  C  CH2   0  -0.567   2.5369  -1.9132   3.1148
 436  C7   C  C     0   0.619   2.8558  -2.2085  -0.1242
 436  H36  H  HNH1  0   0.387   1.8717  -0.5541  -1.7383
 436  C6   C  C     0   0.584   3.4195   0.7191  -2.1000
 436  H44  H  HCH2  0   0.258   1.8164  -2.2794   3.8509
 436  H45  H  HCH2  0   0.246   3.4413  -1.6697   3.6803
 436  H33  H  HNH1  0   0.338   3.7818   3.1468  -3.0772
 436  C5   C  CH3   0  -0.519   2.0527   4.1537  -2.7124

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
 436  N1   C0   single    1.449  0.020  1.449
 436  N1   CA1  single    1.446  0.020  1.446
 436  O1   C1   double    1.222  0.020  1.222
 436  CB1  CA1  single    1.536  0.020  1.536
 436  CA1  C1   single    1.522  0.020  1.522
 436  C1   N2   single    1.344  0.020  1.344
 436  CD3  CG3  single    1.530  0.020  1.530
 436  CD3  N3   single    1.450  0.020  1.450
 436  N2   CA2  single    1.439  0.020  1.439
 436  CG3  CB3  single    1.525  0.020  1.525
 436  CG3  OG3  single    1.401  0.020  1.401
 436  CA2  C2   single    1.531  0.020  1.531
 436  CA2  CB2  single    1.534  0.020  1.534
 436  CB3  CA3  single    1.539  0.020  1.539
 436  N3   C2   single    1.341  0.020  1.341
 436  N3   CA3  single    1.468  0.020  1.468
 436  C2   O2   double    1.227  0.020  1.227
 436  CB2  CG2  single    1.520  0.020  1.520
 436  CA3  CB4  single    1.544  0.020  1.544
 436  F5   CH7  single    1.345  0.020  1.345
 436  CZ7  CH7  aromatic  1.373  0.020  1.373
 436  CZ7  CE7  aromatic  1.395  0.020  1.395
 436  CB4  CG4  single    1.491  0.020  1.491
 436  NE6  CE7  aromatic  1.357  0.020  1.357
 436  NE6  CD6  aromatic  1.373  0.020  1.373
 436  CH7  CZ8  aromatic  1.397  0.020  1.397
 436  CE7  CD7  aromatic  1.413  0.020  1.413
 436  CE3  CD2  aromatic  1.398  0.020  1.398
 436  CE3  CZ3  aromatic  1.381  0.020  1.381
 436  CG4  CD2  aromatic  1.432  0.020  1.432
 436  CG4  CD1  aromatic  1.370  0.020  1.370
 436  CD2  CE2  aromatic  1.413  0.020  1.413
 436  CZ3  CH2  aromatic  1.397  0.020  1.397
 436  CD1  CD6  single    1.453  0.020  1.453
 436  CD1  NE1  aromatic  1.374  0.020  1.374
 436  CD6  CG9  aromatic  1.370  0.020  1.370
 436  CE2  NE1  aromatic  1.357  0.020  1.357
 436  CE2  CZ2  aromatic  1.395  0.020  1.395
 436  CH2  CZ2  aromatic  1.374  0.020  1.374
 436  CH2  F    single    1.348  0.020  1.348
 436  CZ8  CE8  aromatic  1.380  0.020  1.380
 436  CD7  CG9  aromatic  1.433  0.020  1.433
 436  CD7  CE8  aromatic  1.398  0.020  1.398
 436  CG9  CB9  single    1.493  0.020  1.493
 436  CB9  CA8  single    1.544  0.020  1.544
 436  CA8  CB8  single    1.538  0.020  1.538
 436  CA8  N8   single    1.464  0.020  1.464
 436  CB8  CG8  single    1.527  0.020  1.527
 436  C5   N6   single    1.443  0.020  1.443
 436  O7   C7   double    1.230  0.020  1.230
 436  N8   C7   single    1.336  0.020  1.336
 436  N8   CD8  single    1.449  0.020  1.449
 436  OG8  CG8  single    1.401  0.020  1.401
 436  C7   CA7  single    1.525  0.020  1.525
 436  CG8  CD8  single    1.532  0.020  1.532
 436  N6   CA6  single    1.440  0.020  1.440
 436  O6   C6   double    1.219  0.020  1.219
 436  CA7  N7   single    1.444  0.020  1.444
 436  CA7  CB7  single    1.534  0.020  1.534
 436  CA6  C6   single    1.528  0.020  1.528
 436  CA6  CB6  single    1.538  0.020  1.538
 436  C6   N7   single    1.346  0.020  1.346
 436  CB7  CG7  single    1.521  0.020  1.521
 436  C0   H1   single    0.970  0.020  1.090
 436  C0   H2   single    0.970  0.020  1.090
 436  C0   H3   single    0.970  0.020  1.090
 436  N1   H4   single    0.890  0.020  1.040
 436  CA1  H6   single    0.970  0.020  1.090
 436  N2   H7   single    0.860  0.020  1.020
 436  CA2  H8   single    0.970  0.020  1.090
 436  CD3  H9   single    0.970  0.020  1.090
 436  CD3  H10  single    0.970  0.020  1.090
 436  CG3  H11  single    0.970  0.020  1.090
 436  CB3  H12  single    0.970  0.020  1.090
 436  CB3  H13  single    0.970  0.020  1.090
 436  CA3  H14  single    0.970  0.020  1.090
 436  CB4  H15  single    0.970  0.020  1.090
 436  CB4  H16  single    0.970  0.020  1.090
 436  NE1  H17  single    0.860  0.020  1.020
 436  CZ2  H18  single    0.930  0.020  1.080
 436  CZ3  H19  single    0.930  0.020  1.080
 436  CE3  H20  single    0.930  0.020  1.080
 436  CB1  H21  single    0.970  0.020  1.090
 436  CB1  H22  single    0.970  0.020  1.090
 436  CB1  H23  single    0.970  0.020  1.090
 436  CB2  H24  single    0.970  0.020  1.090
 436  CB2  H25  single    0.970  0.020  1.090
 436  CG2  H26  single    0.970  0.020  1.090
 436  CG2  H27  single    0.970  0.020  1.090
 436  CG2  H28  single    0.970  0.020  1.090
 436  OG3  H29  single    0.850  0.020  0.980
 436  C5   H30  single    0.970  0.020  1.090
 436  C5   H31  single    0.970  0.020  1.090
 436  C5   H32  single    0.970  0.020  1.090
 436  N6   H33  single    0.890  0.020  1.040
 436  CA6  H35  single    0.970  0.020  1.090
 436  N7   H36  single    0.860  0.020  1.020
 436  CA7  H37  single    0.970  0.020  1.090
 436  CD8  H38  single    0.970  0.020  1.090
 436  CD8  H39  single    0.970  0.020  1.090
 436  CG8  H40  single    0.970  0.020  1.090
 436  CB8  H41  single    0.970  0.020  1.090
 436  CB8  H42  single    0.970  0.020  1.090
 436  CA8  H43  single    0.970  0.020  1.090
 436  CB9  H44  single    0.970  0.020  1.090
 436  CB9  H45  single    0.970  0.020  1.090
 436  NE6  H46  single    0.860  0.020  1.020
 436  CZ7  H47  single    0.930  0.020  1.080
 436  CZ8  H48  single    0.930  0.020  1.080
 436  CE8  H49  single    0.930  0.020  1.080
 436  CB6  H50  single    0.970  0.020  1.090
 436  CB6  H51  single    0.970  0.020  1.090
 436  CB6  H52  single    0.970  0.020  1.090
 436  CB7  H53  single    0.970  0.020  1.090
 436  CB7  H54  single    0.970  0.020  1.090
 436  CG7  H55  single    0.970  0.020  1.090
 436  CG7  H56  single    0.970  0.020  1.090
 436  CG7  H57  single    0.970  0.020  1.090
 436  OG8  H58  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
 436  H3   C0   H2   107.29  3.000
 436  H3   C0   H1   107.44  3.000
 436  H2   C0   H1   107.47  3.000
 436  H3   C0   N1   109.29  3.000
 436  H2   C0   N1   109.69  3.000
 436  H1   C0   N1   115.34  3.000
 436  H4   N1   CA1  109.56  3.000
 436  H4   N1   C0   109.94  3.000
 436  CA1  N1   C0   114.15  3.000
 436  H6   CA1  CB1  108.17  3.000
 436  H6   CA1  C1   108.97  3.000
 436  CB1  CA1  C1   107.40  3.000
 436  H6   CA1  N1   107.28  3.000
 436  C1   CA1  N1   109.23  3.000
 436  CB1  CA1  N1   115.64  3.000
 436  O1   C1   N2   123.92  3.000
 436  N2   C1   CA1  114.27  3.000
 436  O1   C1   CA1  121.74  3.000
 436  H7   N2   CA2  116.04  3.000
 436  H7   N2   C1   117.84  3.000
 436  CA2  N2   C1   124.45  3.000
 436  H8   CA2  CB2  108.76  3.000
 436  H8   CA2  C2   110.17  3.000
 436  CB2  CA2  C2   110.60  3.000
 436  H8   CA2  N2   106.88  3.000
 436  CB2  CA2  N2   112.01  3.000
 436  C2   CA2  N2   108.35  3.000
 436  O2   C2   N3   122.88  3.000
 436  O2   C2   CA2  119.09  3.000
 436  N3   C2   CA2  117.99  3.000
 436  CA3  N3   CD3  109.97  3.000
 436  CA3  N3   C2   121.17  3.000
 436  CD3  N3   C2   126.48  3.000
 436  H10  CD3  H9   107.85  3.000
 436  H10  CD3  CG3  110.34  3.000
 436  H9   CD3  CG3  112.90  3.000
 436  H10  CD3  N3   111.32  3.000
 436  H9   CD3  N3   112.68  3.000
 436  CG3  CD3  N3   101.74  3.000
 436  H11  CG3  OG3  111.32  3.000
 436  H11  CG3  CB3  109.59  3.000
 436  OG3  CG3  CB3  110.82  3.000
 436  H11  CG3  CD3  107.70  3.000
 436  OG3  CG3  CD3  114.56  3.000
 436  CB3  CG3  CD3  102.42  3.000
 436  H13  CB3  H12  107.58  3.000
 436  H13  CB3  CA3  110.27  3.000
 436  H12  CB3  CA3  112.20  3.000
 436  H13  CB3  CG3  108.59  3.000
 436  H12  CB3  CG3  112.67  3.000
 436  CA3  CB3  CG3  105.50  3.000
 436  H14  CA3  CB4  108.82  3.000
 436  H14  CA3  CB3  110.48  3.000
 436  CB4  CA3  CB3  111.92  3.000
 436  H14  CA3  N3   108.32  3.000
 436  CB4  CA3  N3   113.15  3.000
 436  CB3  CA3  N3   104.04  3.000
 436  H16  CB4  H15  105.59  3.000
 436  H16  CB4  CG4  108.36  3.000
 436  H15  CB4  CG4  110.53  3.000
 436  H16  CB4  CA3  108.56  3.000
 436  H15  CB4  CA3  107.08  3.000
 436  CG4  CB4  CA3  116.20  3.000
 436  CD1  CG4  CD2  105.93  3.000
 436  CD1  CG4  CB4  128.51  3.000
 436  CD2  CG4  CB4  125.55  3.000
 436  CE3  CD2  CE2  118.90  3.000
 436  CE2  CD2  CG4  107.27  3.000
 436  CE3  CD2  CG4  133.83  3.000
 436  CZ2  CE2  NE1  130.06  3.000
 436  CZ2  CE2  CD2  122.48  3.000
 436  NE1  CE2  CD2  107.47  3.000
 436  H17  NE1  CD1  121.65  3.000
 436  H17  NE1  CE2  127.37  3.000
 436  CD1  NE1  CE2  109.33  3.000
 436  CD6  CD1  NE1  119.25  3.000
 436  NE1  CD1  CG4  109.98  3.000
 436  CD6  CD1  CG4  130.67  3.000
 436  H18  CZ2  CH2  121.63  3.000
 436  H18  CZ2  CE2  122.43  3.000
 436  CH2  CZ2  CE2  115.94  3.000
 436  F    CH2  CZ3  117.84  3.000
 436  F    CH2  CZ2  118.44  3.000
 436  CZ3  CH2  CZ2  123.72  3.000
 436  H19  CZ3  CE3  120.90  3.000
 436  H19  CZ3  CH2  119.67  3.000
 436  CE3  CZ3  CH2  119.43  3.000
 436  H20  CE3  CZ3  119.46  3.000
 436  H20  CE3  CD2  121.02  3.000
 436  CZ3  CE3  CD2  119.51  3.000
 436  H23  CB1  H22  108.20  3.000
 436  H23  CB1  H21  108.01  3.000
 436  H22  CB1  H21  107.44  3.000
 436  H23  CB1  CA1  110.81  3.000
 436  H22  CB1  CA1  111.04  3.000
 436  H21  CB1  CA1  111.19  3.000
 436  H25  CB2  H24  105.64  3.000
 436  H25  CB2  CG2  109.67  3.000
 436  H24  CB2  CG2  110.30  3.000
 436  H25  CB2  CA2  108.99  3.000
 436  H24  CB2  CA2  109.44  3.000
 436  CG2  CB2  CA2  112.56  3.000
 436  H28  CG2  H27  107.63  3.000
 436  H28  CG2  H26  107.76  3.000
 436  H27  CG2  H26  107.84  3.000
 436  H28  CG2  CB2  110.40  3.000
 436  H27  CG2  CB2  111.64  3.000
 436  H26  CG2  CB2  111.40  3.000
 436  H29  OG3  CG3  108.65  3.000
 436  H33  N6   CA6  110.22  3.000
 436  H33  N6   C5   110.73  3.000
 436  CA6  N6   C5   115.10  3.000
 436  H35  CA6  CB6  108.31  3.000
 436  H35  CA6  C6   108.29  3.000
 436  CB6  CA6  C6   108.36  3.000
 436  H35  CA6  N6   107.16  3.000
 436  CB6  CA6  N6   115.38  3.000
 436  C6   CA6  N6   109.14  3.000
 436  H36  N7   CA7  116.26  3.000
 436  H36  N7   C6   119.08  3.000
 436  CA7  N7   C6   124.61  3.000
 436  H37  CA7  CB7  109.88  3.000
 436  H37  CA7  C7   111.21  3.000
 436  CB7  CA7  C7   109.42  3.000
 436  H37  CA7  N7   107.10  3.000
 436  CB7  CA7  N7   112.50  3.000
 436  C7   CA7  N7   106.69  3.000
 436  CA8  N8   CD8  110.25  3.000
 436  CD8  N8   C7   127.28  3.000
 436  CA8  N8   C7   121.73  3.000
 436  H39  CD8  H38  108.39  3.000
 436  H39  CD8  CG8  110.19  3.000
 436  H38  CD8  CG8  112.49  3.000
 436  H39  CD8  N8   111.55  3.000
 436  H38  CD8  N8   112.55  3.000
 436  CG8  CD8  N8   101.60  3.000
 436  H40  CG8  OG8  111.12  3.000
 436  H40  CG8  CB8  109.52  3.000
 436  OG8  CG8  CB8  110.71  3.000
 436  H40  CG8  CD8  107.73  3.000
 436  OG8  CG8  CD8  114.34  3.000
 436  CB8  CG8  CD8  103.05  3.000
 436  H42  CB8  H41  107.42  3.000
 436  H42  CB8  CA8  110.44  3.000
 436  H41  CB8  CA8  112.08  3.000
 436  H42  CB8  CG8  108.98  3.000
 436  H41  CB8  CG8  112.34  3.000
 436  CA8  CB8  CG8  105.57  3.000
 436  H43  CA8  CB9  109.44  3.000
 436  H43  CA8  CB8  110.70  3.000
 436  CB9  CA8  CB8  112.23  3.000
 436  H43  CA8  N8   108.76  3.000
 436  CB8  CA8  N8   104.14  3.000
 436  CB9  CA8  N8   111.43  3.000
 436  CD6  CG9  CD7  105.81  3.000
 436  CD7  CG9  CB9  125.31  3.000
 436  CD6  CG9  CB9  128.87  3.000
 436  CE8  CD7  CE7  118.84  3.000
 436  CE8  CD7  CG9  133.83  3.000
 436  CE7  CD7  CG9  107.32  3.000
 436  CZ7  CE7  NE6  130.01  3.000
 436  NE6  CE7  CD7  107.48  3.000
 436  CZ7  CE7  CD7  122.51  3.000
 436  H46  NE6  CD6  121.57  3.000
 436  H46  NE6  CE7  127.59  3.000
 436  CD6  NE6  CE7  109.27  3.000
 436  NE6  CD6  CG9  110.08  3.000
 436  CG9  CD6  CD1  130.52  3.000
 436  NE6  CD6  CD1  119.22  3.000
 436  H47  CZ7  CH7  121.27  3.000
 436  H47  CZ7  CE7  122.67  3.000
 436  CH7  CZ7  CE7  116.05  3.000
 436  F5   CH7  CZ8  117.63  3.000
 436  CZ8  CH7  CZ7  123.53  3.000
 436  F5   CH7  CZ7  118.83  3.000
 436  H48  CZ8  CE8  120.85  3.000
 436  H48  CZ8  CH7  119.55  3.000
 436  CE8  CZ8  CH7  119.60  3.000
 436  H49  CE8  CZ8  119.65  3.000
 436  H49  CE8  CD7  120.90  3.000
 436  CZ8  CE8  CD7  119.45  3.000
 436  H52  CB6  H51  107.25  3.000
 436  H52  CB6  H50  107.80  3.000
 436  H51  CB6  H50  108.01  3.000
 436  H52  CB6  CA6  111.11  3.000
 436  H51  CB6  CA6  111.85  3.000
 436  H50  CB6  CA6  110.64  3.000
 436  H54  CB7  H53  106.33  3.000
 436  H54  CB7  CG7  109.99  3.000
 436  H53  CB7  CG7  109.44  3.000
 436  H54  CB7  CA7  108.73  3.000
 436  H53  CB7  CA7  108.75  3.000
 436  CG7  CB7  CA7  113.35  3.000
 436  H57  CG7  H56  107.90  3.000
 436  H57  CG7  H55  107.42  3.000
 436  H56  CG7  H55  107.95  3.000
 436  H57  CG7  CB7  110.37  3.000
 436  H56  CG7  CB7  111.52  3.000
 436  H55  CG7  CB7  111.51  3.000
 436  H58  OG8  CG8  108.57  3.000
 436  H45  CB9  H44  105.74  3.000
 436  H45  CB9  CG9  108.08  3.000
 436  H44  CB9  CG9  111.10  3.000
 436  H45  CB9  CA8  108.30  3.000
 436  H44  CB9  CA8  107.51  3.000
 436  CG9  CB9  CA8  115.64  3.000
 436  O7   C7   N8   123.15  3.000
 436  N8   C7   CA7  118.55  3.000
 436  O7   C7   CA7  118.31  3.000
 436  O6   C6   N7   123.66  3.000
 436  N7   C6   CA6  113.89  3.000
 436  O6   C6   CA6  122.34  3.000
 436  H32  C5   H31  107.22  3.000
 436  H32  C5   H30  107.31  3.000
 436  H31  C5   H30  107.14  3.000
 436  H32  C5   N6   109.20  3.000
 436  H31  C5   N6   109.81  3.000
 436  H30  C5   N6   115.80  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
 436  CONST_01  CZ3  CE3  CD2  CG4  180.00   0.0  0
 436  CONST_02  NE1  CE2  CD2  CG4    0.00   0.0  0
 436  CONST_03  CZ2  CE2  CD2  CG4  180.00   0.0  0
 436  CONST_06  CE2  NE1  CD1  CG4    0.00   0.0  0
 436  CONST_07  CH2  CZ3  CE3  CD2    0.00   0.0  0
 436  CONST_08  CD6  CD1  CG4  CD2  180.00   0.0  0
 436  CONST_09  NE1  CD1  CG4  CD2    0.00   0.0  0
 436  CONST_10  CD1  NE1  CE2  CD2    0.00   0.0  0
 436  CONST_11  CH2  CZ2  CE2  CD2    0.00   0.0  0
 436  CONST_12  CZ3  CE3  CD2  CE2    0.00   0.0  0
 436  CONST_13  CD1  CG4  CD2  CE2    0.00   0.0  0
 436  CONST_14  CD6  CD1  NE1  CE2  180.00   0.0  0
 436  CONST_15  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 436  CONST_18  CE3  CD2  CE2  NE1  180.00   0.0  0
 436  CONST_19  CH2  CZ2  CE2  NE1  180.00   0.0  0
 436  CONST_20  CE3  CD2  CG4  CD1  180.00   0.0  0
 436  CONST_21  CE7  NE6  CD6  CD1  180.00   0.0  0
 436  CONST_22  CD7  CG9  CD6  CD1  180.00   0.0  0
 436  CONST_23  CZ2  CE2  NE1  CD1  180.00   0.0  0
 436  CONST_24  CE3  CD2  CE2  CZ2    0.00   0.0  0
 436  CONST_25  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 436  CONST_26  CE7  NE6  CD6  CG9    0.00   0.0  0
 436  CONST_27  CZ7  CE7  CD7  CG9  180.00   0.0  0
 436  CONST_28  NE6  CE7  CD7  CG9    0.00   0.0  0
 436  CONST_29  CZ8  CE8  CD7  CG9  180.00   0.0  0
 436  CONST_30  CH7  CZ7  CE7  CD7    0.00   0.0  0
 436  CONST_31  CD6  NE6  CE7  CD7    0.00   0.0  0
 436  CONST_32  NE6  CD6  CG9  CD7    0.00   0.0  0
 436  CONST_33  CH7  CZ8  CE8  CD7    0.00   0.0  0
 436  CONST_34  CZ8  CH7  CZ7  CE7    0.00   0.0  0
 436  CONST_35  CD6  CG9  CD7  CE7    0.00   0.0  0
 436  CONST_36  CZ8  CE8  CD7  CE7    0.00   0.0  0
 436  CONST_37  CH7  CZ7  CE7  NE6  180.00   0.0  0
 436  CONST_38  CE8  CD7  CE7  NE6  180.00   0.0  0
 436  CONST_39  CZ7  CE7  NE6  CD6  180.00   0.0  0
 436  CONST_40  CE8  CD7  CG9  CD6  180.00   0.0  0
 436  CONST_41  CE8  CZ8  CH7  CZ7    0.00   0.0  0
 436  CONST_42  CE8  CD7  CE7  CZ7    0.00   0.0  0
 436  CONST_43  CE3  CD2  CG4  CB4    0.00   0.0  0
 436  CONST_44  CE2  CD2  CG4  CB4  180.00   0.0  0
 436  CONST_45  CD6  CD1  CG4  CB4    0.00   0.0  0
 436  CONST_46  NE1  CD1  CG4  CB4  180.00   0.0  0
 436  CONST_47  F    CH2  CZ2  CE2  180.00   0.0  0
 436  CONST_48  CB9  CG9  CD6  CD1    0.00   0.0  0
 436  CONST_49  F    CH2  CZ3  CE3  180.00   0.0  0
 436  CONST_50  NE6  CD6  CG9  CB9  180.00   0.0  0
 436  CONST_51  CE7  CD7  CG9  CB9  180.00   0.0  0
 436  CONST_52  CE8  CD7  CG9  CB9    0.00   0.0  0
 436  CONST_53  F5   CH7  CZ7  CE7  180.00   0.0  0
 436  CONST_54  F5   CH7  CZ8  CE8  180.00   0.0  0
 436  CONST_55  H20  CE3  CD2  CG4    0.00   0.0  0
 436  CONST_56  H17  NE1  CD1  CG4  180.00   0.0  0
 436  CONST_57  H19  CZ3  CE3  CD2  180.00   0.0  0
 436  CONST_58  H18  CZ2  CE2  CD2  180.00   0.0  0
 436  CONST_59  H46  NE6  CD6  CD1    0.00   0.0  0
 436  CONST_60  H49  CE8  CD7  CG9    0.00   0.0  0
 436  CONST_61  H47  CZ7  CE7  CD7  180.00   0.0  0
 436  CONST_62  H48  CZ8  CE8  CD7  180.00   0.0  0
 436  CONST_64  CA3  N3   C2   CA2  180.00   0.0  0
 436  CONST_66  CA3  N3   C2   O2     0.00   0.0  0
 436  CONST_67  CA8  N8   C7   CA7  180.00   0.0  0
 436  CONST_69  CA8  N8   C7   O7     0.00   0.0  0
 436  CONST_71  CA2  N2   C1   CA1  180.00   0.0  0
 436  CONST_72  O1   C1   N2   CA2    0.00   0.0  0
 436  CONST_73  CA7  N7   C6   CA6  180.00   0.0  0
 436  CONST_74  O6   C6   N7   CA7    0.00   0.0  0
 436  CONST_75  H7   N2   C1   CA1    0.00   0.0  0
 436  CONST_76  H36  N7   C6   CA6    0.00   0.0  0
 436  Var_01    CA3  N3   CD3  CG3   36.59  30.0  1
 436  Var_02    CA8  N8   CD8  CG8   36.68  30.0  1
 436  Var_03    CD2  CG4  CB4  CA3  -91.46  30.0  2
 436  Var_04    CD6  CG9  CB9  CA8   88.60  30.0  3
 436  Var_05    H1   C0   N1   CA1  -61.15  30.0  3
 436  Var_06    H26  CG2  CB2  CA2  -56.93  30.0  3
 436  Var_07    H30  C5   N6   CA6  -59.44  30.0  3
 436  Var_08    H55  CG7  CB7  CA7  -63.09  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
 436  chir_01  CA1  N1   CB1  C1   negativ
 436  chir_02  CA2  N2   C2   CB2  positiv
 436  chir_03  CG3  OG3  CB3  CD3  negativ
 436  chir_04  CA3  N3   CB4  CB3  positiv
 436  chir_05  CA6  N6   C6   CB6  positiv
 436  chir_06  CA7  N7   CB7  C7   positiv
 436  chir_07  CG8  OG8  CB8  CD8  negativ
 436  chir_08  CA8  N8   CB9  CB8  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
 436  plan-1  CB4  0.020
 436  plan-1  CG4  0.020
 436  plan-1  CD2  0.020
 436  plan-1  CE2  0.020
 436  plan-1  NE1  0.020
 436  plan-1  CD1  0.020
 436  plan-1  CZ2  0.020
 436  plan-1  CH2  0.020
 436  plan-1  CZ3  0.020
 436  plan-1  CE3  0.020
 436  plan-1  F    0.020
 436  plan-1  CD6  0.020
 436  plan-1  H17  0.020
 436  plan-1  H18  0.020
 436  plan-1  H19  0.020
 436  plan-1  H20  0.020
 436  plan-2  CD1  0.020
 436  plan-2  CG9  0.020
 436  plan-2  CD7  0.020
 436  plan-2  CE7  0.020
 436  plan-2  NE6  0.020
 436  plan-2  CD6  0.020
 436  plan-2  CZ7  0.020
 436  plan-2  CH7  0.020
 436  plan-2  CZ8  0.020
 436  plan-2  CE8  0.020
 436  plan-2  F5   0.020
 436  plan-2  H46  0.020
 436  plan-2  H47  0.020
 436  plan-2  H48  0.020
 436  plan-2  H49  0.020
 436  plan-2  CB9  0.020
 436  plan-3  CA7  0.020
 436  plan-3  N8   0.020
 436  plan-3  O7   0.020
 436  plan-3  CD8  0.020
 436  plan-3  CA8  0.020
 436  plan-3  C7   0.020
 436  plan-4  CA6  0.020
 436  plan-4  N7   0.020
 436  plan-4  CA7  0.020
 436  plan-4  O6   0.020
 436  plan-4  H36  0.020
 436  plan-4  C6   0.020
 436  plan-5  CA1  0.020
 436  plan-5  C1   0.020
 436  plan-5  N2   0.020
 436  plan-5  CA2  0.020
 436  plan-5  O1   0.020
 436  plan-5  H7   0.020
 436  plan-6  CA2  0.020
 436  plan-6  C2   0.020
 436  plan-6  N3   0.020
 436  plan-6  O2   0.020
 436  plan-6  CD3  0.020
 436  plan-6  CA3  0.020

