# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 06:33:40 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2
#
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
 4PK  4PK  N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide  peptide  99  48  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4PK
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
 4PK  C10  C  CR16  0  -0.293   -9.1575   3.2574   0.0932
 4PK  C02  C  C     0   0.762   -5.0801   1.5757   0.9738
 4PK  O03  O  O2    0  -0.478   -6.0938   2.2106   0.3787
 4PK  C04  C  CH2   0  -0.240   -6.9180   3.0391   1.2091
 4PK  C05  C  CR6   0   0.076   -7.8744   3.7520   0.3026
 4PK  C06  C  CR16  0  -0.287   -7.4781   4.9105  -0.3612
 4PK  C07  C  CR16  0  -0.242   -8.3504   5.5641  -1.2194
 4PK  C08  C  CR16  0  -0.261   -9.6309   5.0636  -1.4225
 4PK  C09  C  CR16  0  -0.242  -10.0344   3.9103  -0.7635
 4PK  O11  O  O     0  -0.519   -4.8198   1.6698   2.1564
 4PK  N01  N  NH1   0  -0.656   -4.4039   0.8220   0.0870
 4PK  C12  C  CH1   0  -0.239   -3.2079   0.0985   0.4281
 4PK  C13  C  CH2   0  -0.463   -3.4464  -1.4069   0.6143
 4PK  C14  C  CH2   0  -0.127   -4.4272  -1.6877   1.7352
 4PK  C20  C  C     0   0.574   -2.1790   0.2989  -0.6840
 4PK  O15  O  O2    0  -0.406   -4.4975  -3.1019   1.8777
 4PK  N16  N  NH1   0  -0.394   -5.3643  -3.4353   2.8973
 4PK  C17  C  C     0   0.520   -4.7343  -4.0341   3.9940
 4PK  N18  N  N     0  -0.692   -3.4838  -4.0398   4.2361
 4PK  N19  N  NH2   0  -0.819   -5.6402  -4.5322   4.8910
 4PK  O21  O  O     0  -0.479   -2.5204   0.5182  -1.8346
 4PK  N22  N  NH1   0  -0.628   -0.9065   0.1708  -0.2818
 4PK  C23  C  CH1   0  -0.224    0.2250   0.1415  -1.1718
 4PK  C27  C  C     0   0.574    1.0498  -1.1116  -0.8793
 4PK  O28  O  O     0  -0.479    0.9465  -1.7161   0.1760
 4PK  C24  C  CH1   0  -0.232    1.0911   1.4159  -1.0657
 4PK  C26  C  CH3   0  -0.655    0.2901   2.6437  -1.4822
 4PK  C25  C  CH3   0  -0.675    1.6824   1.6085   0.3266
 4PK  N29  N  NH1   0  -0.651    1.9064  -1.4484  -1.8594
 4PK  C30  C  CH1   0  -0.118    2.7619  -2.6239  -1.8387
 4PK  C31  C  CH2   0  -0.417    2.6150  -3.4010  -3.1437
 4PK  C32  C  CH1   0  -0.231    1.2005  -3.8963  -3.4512
 4PK  C33  C  CH3   0  -0.651    1.1822  -4.5796  -4.8152
 4PK  C34  C  CH3   0  -0.664    0.6702  -4.8362  -2.3727
 4PK  C35  C  CH1   0   0.053    4.2233  -2.2448  -1.5607
 4PK  O36  O  OH1   0  -0.658    4.7695  -1.4223  -2.5671
 4PK  C37  C  CH2   0  -0.616    4.3935  -1.6067  -0.1850
 4PK  C38  C  C     0   0.563    5.8544  -1.3386   0.1039
 4PK  O39  O  O     0  -0.504    6.6826  -2.2395   0.0787
 4PK  C43  C  CR6   0   0.122    8.8645   1.9597   2.0800
 4PK  C44  C  CR16  0  -0.306    9.4539   2.9933   1.3555
 4PK  C45  C  CR16  0  -0.240   10.7567   3.3949   1.6197
 4PK  C46  C  CR16  0  -0.271   11.4910   2.7643   2.6161
 4PK  C47  C  CR16  0  -0.240   10.9136   1.7325   3.3447
 4PK  C48  C  CR16  0  -0.304    9.6109   1.3341   3.0763
 4PK  C42  C  CH2   0  -0.542    7.4716   1.4934   1.7607
 4PK  C41  C  CH2   0  -0.247    7.4978   0.3989   0.6960
 4PK  N40  N  NH1   0  -0.636    6.1624  -0.0646   0.3919
 4PK  H1   H  HCR6  0   0.256   -9.4764   2.3575   0.6057
 4PK  H9   H  HCH2  0   0.249   -7.4534   2.4242   1.9358
 4PK  H10  H  HCH2  0   0.249   -6.3010   3.7535   1.7570
 4PK  H11  H  HCR6  0   0.255   -6.4826   5.3077  -0.2007
 4PK  H12  H  HCR6  0   0.259   -8.0335   6.4662  -1.7263
 4PK  H13  H  HCR6  0   0.259  -10.3124   5.5735  -2.0909
 4PK  H14  H  HCR6  0   0.259  -11.0321   3.5193  -0.9149
 4PK  H8   H  HNH1  0   0.400   -4.6793   0.8343  -0.8838
 4PK  H15  H  HCH1  0   0.287   -2.8145   0.5092   1.3609
 4PK  H2   H  HCH2  0   0.254   -3.8118  -1.8379  -0.3218
 4PK  H3   H  HCH2  0   0.251   -2.4899  -1.8856   0.8422
 4PK  H16  H  HCH2  0   0.218   -4.0884  -1.2272   2.6692
 4PK  H17  H  HCH2  0   0.225   -5.4176  -1.2885   1.4984
 4PK  H18  H  HNH1  0   0.397   -6.1333  -3.9710   2.5105
 4PK  H19  H  H     0   0.328   -2.9673  -3.6156   3.4756
 4PK  H20  H  HNH2  0   0.387   -6.5473  -4.8081   4.5511
 4PK  H21  H  HNH2  0   0.388   -5.2541  -5.1743   5.5630
 4PK  H22  H  HNH1  0   0.404   -0.7301  -0.0531   0.6855
 4PK  H23  H  HCH1  0   0.292   -0.1586   0.0818  -2.1931
 4PK  H4   H  HCH1  0   0.235    1.9133   1.2969  -1.7789
 4PK  H5   H  HCH3  0   0.224   -0.5204   2.8447  -0.7801
 4PK  H6   H  HCH3  0   0.237    0.9330   3.5246  -1.5010
 4PK  H7   H  HCH3  0   0.233   -0.1443   2.5263  -2.4755
 4PK  H24  H  HCH3  0   0.234    2.2959   0.7662   0.6491
 4PK  H25  H  HCH3  0   0.244    2.3155   2.4959   0.3450
 4PK  H26  H  HCH3  0   0.228    0.9006   1.7543   1.0752
 4PK  H27  H  HNH1  0   0.403    1.8303  -0.9523  -2.7354
 4PK  H28  H  HCH1  0   0.262    2.4347  -3.2504  -1.0074
 4PK  H29  H  HCH2  0   0.233    2.9683  -2.7811  -3.9738
 4PK  H30  H  HCH2  0   0.230    3.2900  -4.2628  -3.1022
 4PK  H31  H  HCH1  0   0.216    0.5320  -3.0298  -3.5030
 4PK  H32  H  HCH3  0   0.214    1.8322  -5.4583  -4.8216
 4PK  H33  H  HCH3  0   0.227    0.1761  -4.9099  -5.0782
 4PK  H34  H  HCH3  0   0.224    1.5280  -3.9069  -5.6024
 4PK  H35  H  HCH3  0   0.228    0.5590  -4.3397  -1.4080
 4PK  H36  H  HCH3  0   0.230   -0.3107  -5.2278  -2.6475
 4PK  H37  H  HCH3  0   0.215    1.3397  -5.6888  -2.2337
 4PK  H38  H  HCH1  0   0.248    4.8047  -3.1702  -1.5841
 4PK  H39  H  HOH1  0   0.438    4.3313  -0.5645  -2.5396
 4PK  H40  H  HCH2  0   0.239    3.7938  -0.6948  -0.1186
 4PK  H41  H  HCH2  0   0.280    4.0117  -2.2853   0.5816
 4PK  H47  H  HCR6  0   0.248    8.8839   3.4917   0.5797
 4PK  H48  H  HCR6  0   0.254   11.1982   4.2020   1.0490
 4PK  H49  H  HCR6  0   0.255   12.5059   3.0769   2.8250
 4PK  H50  H  HCR6  0   0.254   11.4782   1.2381   4.1249
 4PK  H51  H  HCR6  0   0.249    9.1669   0.5293   3.6515
 4PK  H45  H  HCH2  0   0.256    6.9858   1.1077   2.6598
 4PK  H46  H  HCH2  0   0.253    6.8704   2.3352   1.4052
 4PK  H43  H  HCH2  0   0.242    7.9884   0.7746  -0.2075
 4PK  H44  H  HCH2  0   0.250    8.0840  -0.4484   1.0501
 4PK  H42  H  HNH1  0   0.391    5.4337   0.6285   0.3426

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
 4PK  N18  C17  double    1.274  0.020  1.274
 4PK  N19  C17  single    1.369  0.020  1.369
 4PK  C07  C08  aromatic  1.390  0.020  1.390
 4PK  C07  C06  aromatic  1.387  0.020  1.387
 4PK  C17  N16  single    1.399  0.020  1.399
 4PK  C08  C09  aromatic  1.388  0.020  1.388
 4PK  C06  C05  aromatic  1.393  0.020  1.393
 4PK  N16  O15  single    1.379  0.020  1.379
 4PK  O15  C14  single    1.423  0.020  1.423
 4PK  C09  C10  aromatic  1.389  0.020  1.389
 4PK  C14  C13  single    1.516  0.020  1.516
 4PK  C33  C32  single    1.526  0.020  1.526
 4PK  C05  C10  aromatic  1.391  0.020  1.391
 4PK  C05  C04  single    1.498  0.020  1.498
 4PK  C34  C32  single    1.526  0.020  1.526
 4PK  C13  C12  single    1.536  0.020  1.536
 4PK  C32  C31  single    1.530  0.020  1.530
 4PK  C04  O03  single    1.434  0.020  1.434
 4PK  C12  N01  single    1.439  0.020  1.439
 4PK  C12  C20  single    1.528  0.020  1.528
 4PK  N01  C02  single    1.346  0.020  1.346
 4PK  C02  O11  double    1.215  0.020  1.215
 4PK  C02  O03  single    1.336  0.020  1.336
 4PK  C31  C30  single    1.526  0.020  1.526
 4PK  C20  N22  single    1.341  0.020  1.341
 4PK  C20  O21  double    1.220  0.020  1.220
 4PK  N22  C23  single    1.440  0.020  1.440
 4PK  C30  N29  single    1.454  0.020  1.454
 4PK  C30  C35  single    1.535  0.020  1.535
 4PK  O28  C27  double    1.221  0.020  1.221
 4PK  N29  C27  single    1.345  0.020  1.345
 4PK  C27  C23  single    1.528  0.020  1.528
 4PK  C35  O36  single    1.410  0.020  1.410
 4PK  C35  C37  single    1.526  0.020  1.526
 4PK  C23  C24  single    1.544  0.020  1.544
 4PK  C41  N40  single    1.446  0.020  1.446
 4PK  C41  C42  single    1.527  0.020  1.527
 4PK  O39  C38  double    1.224  0.020  1.224
 4PK  N40  C38  single    1.342  0.020  1.342
 4PK  C38  C37  single    1.513  0.020  1.513
 4PK  C24  C25  single    1.525  0.020  1.525
 4PK  C24  C26  single    1.524  0.020  1.524
 4PK  C42  C43  single    1.503  0.020  1.503
 4PK  C43  C44  aromatic  1.393  0.020  1.393
 4PK  C43  C48  aromatic  1.393  0.020  1.393
 4PK  C44  C45  aromatic  1.389  0.020  1.389
 4PK  C48  C47  aromatic  1.388  0.020  1.388
 4PK  C45  C46  aromatic  1.389  0.020  1.389
 4PK  C47  C46  aromatic  1.389  0.020  1.389
 4PK  C10  H1   single    0.930  0.020  1.080
 4PK  C13  H2   single    0.970  0.020  1.090
 4PK  C13  H3   single    0.970  0.020  1.090
 4PK  C24  H4   single    0.970  0.020  1.090
 4PK  C26  H5   single    0.970  0.020  1.090
 4PK  C26  H6   single    0.970  0.020  1.090
 4PK  C26  H7   single    0.970  0.020  1.090
 4PK  N01  H8   single    0.860  0.020  1.020
 4PK  C04  H9   single    0.970  0.020  1.090
 4PK  C04  H10  single    0.970  0.020  1.090
 4PK  C06  H11  single    0.930  0.020  1.080
 4PK  C07  H12  single    0.930  0.020  1.080
 4PK  C08  H13  single    0.930  0.020  1.080
 4PK  C09  H14  single    0.930  0.020  1.080
 4PK  C12  H15  single    0.970  0.020  1.090
 4PK  C14  H16  single    0.970  0.020  1.090
 4PK  C14  H17  single    0.970  0.020  1.090
 4PK  N16  H18  single    0.890  0.020  1.040
 4PK  N18  H19  single    0.890  0.020  1.040
 4PK  N19  H20  single    0.890  0.020  1.040
 4PK  N19  H21  single    0.890  0.020  1.040
 4PK  N22  H22  single    0.860  0.020  1.020
 4PK  C23  H23  single    0.970  0.020  1.090
 4PK  C25  H24  single    0.970  0.020  1.090
 4PK  C25  H25  single    0.970  0.020  1.090
 4PK  C25  H26  single    0.970  0.020  1.090
 4PK  N29  H27  single    0.860  0.020  1.020
 4PK  C30  H28  single    0.970  0.020  1.090
 4PK  C31  H29  single    0.970  0.020  1.090
 4PK  C31  H30  single    0.970  0.020  1.090
 4PK  C32  H31  single    0.970  0.020  1.090
 4PK  C33  H32  single    0.970  0.020  1.090
 4PK  C33  H33  single    0.970  0.020  1.090
 4PK  C33  H34  single    0.970  0.020  1.090
 4PK  C34  H35  single    0.970  0.020  1.090
 4PK  C34  H36  single    0.970  0.020  1.090
 4PK  C34  H37  single    0.970  0.020  1.090
 4PK  C35  H38  single    0.970  0.020  1.090
 4PK  O36  H39  single    0.850  0.020  0.980
 4PK  C37  H40  single    0.970  0.020  1.090
 4PK  C37  H41  single    0.970  0.020  1.090
 4PK  N40  H42  single    0.860  0.020  1.020
 4PK  C41  H43  single    0.970  0.020  1.090
 4PK  C41  H44  single    0.970  0.020  1.090
 4PK  C42  H45  single    0.970  0.020  1.090
 4PK  C42  H46  single    0.970  0.020  1.090
 4PK  C44  H47  single    0.930  0.020  1.080
 4PK  C45  H48  single    0.930  0.020  1.080
 4PK  C46  H49  single    0.930  0.020  1.080
 4PK  C47  H50  single    0.930  0.020  1.080
 4PK  C48  H51  single    0.930  0.020  1.080

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
 4PK  H1   C10  C09  119.76  3.000
 4PK  H1   C10  C05  119.70  3.000
 4PK  C09  C10  C05  120.54  3.000
 4PK  N01  C02  O11  125.26  3.000
 4PK  O11  C02  O03  124.02  3.000
 4PK  N01  C02  O03  110.72  3.000
 4PK  C04  O03  C02  116.93  3.000
 4PK  H10  C04  H9   108.16  3.000
 4PK  H10  C04  C05  110.68  3.000
 4PK  H9   C04  C05  110.95  3.000
 4PK  H10  C04  O03  110.12  3.000
 4PK  H9   C04  O03  109.99  3.000
 4PK  C05  C04  O03  106.95  3.000
 4PK  C06  C05  C04  120.17  3.000
 4PK  C04  C05  C10  120.71  3.000
 4PK  C06  C05  C10  119.11  3.000
 4PK  H11  C06  C07  119.76  3.000
 4PK  H11  C06  C05  119.72  3.000
 4PK  C07  C06  C05  120.52  3.000
 4PK  H12  C07  C08  120.10  3.000
 4PK  H12  C07  C06  119.89  3.000
 4PK  C08  C07  C06  120.01  3.000
 4PK  H13  C08  C09  120.10  3.000
 4PK  H13  C08  C07  120.06  3.000
 4PK  C09  C08  C07  119.84  3.000
 4PK  H14  C09  C08  120.11  3.000
 4PK  H14  C09  C10  119.90  3.000
 4PK  C08  C09  C10  119.99  3.000
 4PK  H8   N01  C12  117.46  3.000
 4PK  H8   N01  C02  119.33  3.000
 4PK  C12  N01  C02  122.88  3.000
 4PK  H15  C12  C20  109.25  3.000
 4PK  H15  C12  C13  108.72  3.000
 4PK  C20  C12  C13  108.75  3.000
 4PK  H15  C12  N01  108.22  3.000
 4PK  C20  C12  N01  108.73  3.000
 4PK  C13  C12  N01  113.12  3.000
 4PK  H3   C13  H2   107.35  3.000
 4PK  H3   C13  C14  109.32  3.000
 4PK  H2   C13  C14  110.11  3.000
 4PK  H3   C13  C12  108.57  3.000
 4PK  H2   C13  C12  109.54  3.000
 4PK  C14  C13  C12  111.83  3.000
 4PK  H17  C14  H16  108.14  3.000
 4PK  H17  C14  O15  109.86  3.000
 4PK  H16  C14  O15  110.36  3.000
 4PK  H17  C14  C13  110.99  3.000
 4PK  H16  C14  C13  110.65  3.000
 4PK  O15  C14  C13  106.87  3.000
 4PK  N22  C20  O21  124.45  3.000
 4PK  O21  C20  C12  121.43  3.000
 4PK  N22  C20  C12  114.09  3.000
 4PK  N16  O15  C14  110.20  3.000
 4PK  H18  N16  C17  114.48  3.000
 4PK  H18  N16  O15  108.81  3.000
 4PK  C17  N16  O15  113.57  3.000
 4PK  N19  C17  N18  121.57  3.000
 4PK  N19  C17  N16  111.80  3.000
 4PK  N18  C17  N16  126.36  3.000
 4PK  H19  N18  C17  110.86  3.000
 4PK  H21  N19  H20  113.33  3.000
 4PK  H21  N19  C17  114.57  3.000
 4PK  H20  N19  C17  118.34  3.000
 4PK  H22  N22  C23  116.80  3.000
 4PK  H22  N22  C20  118.36  3.000
 4PK  C23  N22  C20  124.22  3.000
 4PK  H23  C23  C24  107.83  3.000
 4PK  H23  C23  C27  108.88  3.000
 4PK  C24  C23  C27  111.15  3.000
 4PK  H23  C23  N22  107.64  3.000
 4PK  C24  C23  N22  112.42  3.000
 4PK  C27  C23  N22  108.81  3.000
 4PK  N29  C27  O28  124.06  3.000
 4PK  N29  C27  C23  114.19  3.000
 4PK  O28  C27  C23  121.73  3.000
 4PK  H4   C24  C25  108.50  3.000
 4PK  H4   C24  C26  107.71  3.000
 4PK  C25  C24  C26  110.58  3.000
 4PK  H4   C24  C23  106.66  3.000
 4PK  C26  C24  C23  110.57  3.000
 4PK  C25  C24  C23  112.61  3.000
 4PK  H7   C26  H6   107.82  3.000
 4PK  H7   C26  H5   108.06  3.000
 4PK  H6   C26  H5   107.47  3.000
 4PK  H7   C26  C24  111.81  3.000
 4PK  H6   C26  C24  110.22  3.000
 4PK  H5   C26  C24  111.29  3.000
 4PK  H26  C25  H25  107.18  3.000
 4PK  H26  C25  H24  107.64  3.000
 4PK  H25  C25  H24  107.27  3.000
 4PK  H26  C25  C24  111.41  3.000
 4PK  H25  C25  C24  110.09  3.000
 4PK  H24  C25  C24  112.99  3.000
 4PK  H27  N29  C30  117.00  3.000
 4PK  H27  N29  C27  117.47  3.000
 4PK  C30  N29  C27  124.54  3.000
 4PK  H28  C30  C35  106.82  3.000
 4PK  H28  C30  C31  109.29  3.000
 4PK  C35  C30  C31  111.86  3.000
 4PK  H28  C30  N29  107.37  3.000
 4PK  C35  C30  N29  111.28  3.000
 4PK  C31  C30  N29  110.05  3.000
 4PK  H30  C31  H29  105.99  3.000
 4PK  H30  C31  C32  108.82  3.000
 4PK  H29  C31  C32  109.23  3.000
 4PK  H30  C31  C30  107.99  3.000
 4PK  H29  C31  C30  109.21  3.000
 4PK  C32  C31  C30  115.20  3.000
 4PK  H31  C32  C34  107.97  3.000
 4PK  H31  C32  C33  107.74  3.000
 4PK  C34  C32  C33  110.60  3.000
 4PK  H31  C32  C31  108.52  3.000
 4PK  C34  C32  C31  112.25  3.000
 4PK  C33  C32  C31  109.62  3.000
 4PK  H34  C33  H33  107.74  3.000
 4PK  H34  C33  H32  107.62  3.000
 4PK  H33  C33  H32  107.67  3.000
 4PK  H34  C33  C32  111.40  3.000
 4PK  H33  C33  C32  111.23  3.000
 4PK  H32  C33  C32  110.99  3.000
 4PK  H37  C34  H36  107.62  3.000
 4PK  H37  C34  H35  107.76  3.000
 4PK  H36  C34  H35  107.13  3.000
 4PK  H37  C34  C32  110.95  3.000
 4PK  H36  C34  C32  110.82  3.000
 4PK  H35  C34  C32  112.35  3.000
 4PK  H38  C35  C37  108.30  3.000
 4PK  H38  C35  O36  105.82  3.000
 4PK  C37  C35  O36  110.88  3.000
 4PK  H38  C35  C30  107.06  3.000
 4PK  C37  C35  C30  111.88  3.000
 4PK  O36  C35  C30  112.56  3.000
 4PK  H39  O36  C35  108.83  3.000
 4PK  H41  C37  H40  106.49  3.000
 4PK  H41  C37  C38  108.26  3.000
 4PK  H40  C37  C38  111.73  3.000
 4PK  H41  C37  C35  109.50  3.000
 4PK  H40  C37  C35  110.02  3.000
 4PK  C38  C37  C35  110.72  3.000
 4PK  N40  C38  O39  123.22  3.000
 4PK  N40  C38  C37  115.52  3.000
 4PK  O39  C38  C37  121.26  3.000
 4PK  C42  C43  C48  120.60  3.000
 4PK  C48  C43  C44  118.58  3.000
 4PK  C42  C43  C44  120.78  3.000
 4PK  H47  C44  C45  119.78  3.000
 4PK  H47  C44  C43  119.39  3.000
 4PK  C45  C44  C43  120.83  3.000
 4PK  H48  C45  C46  120.06  3.000
 4PK  H48  C45  C44  119.86  3.000
 4PK  C46  C45  C44  120.08  3.000
 4PK  H49  C46  C47  120.20  3.000
 4PK  H49  C46  C45  120.21  3.000
 4PK  C47  C46  C45  119.59  3.000
 4PK  H50  C47  C48  119.84  3.000
 4PK  H50  C47  C46  120.04  3.000
 4PK  C48  C47  C46  120.12  3.000
 4PK  H51  C48  C47  119.64  3.000
 4PK  H51  C48  C43  119.55  3.000
 4PK  C47  C48  C43  120.81  3.000
 4PK  H46  C42  H45  107.15  3.000
 4PK  H46  C42  C41  109.54  3.000
 4PK  H45  C42  C41  109.17  3.000
 4PK  H46  C42  C43  109.86  3.000
 4PK  H45  C42  C43  110.29  3.000
 4PK  C41  C42  C43  110.76  3.000
 4PK  H44  C41  H43  107.10  3.000
 4PK  H44  C41  N40  108.42  3.000
 4PK  H43  C41  N40  110.51  3.000
 4PK  H44  C41  C42  109.88  3.000
 4PK  H43  C41  C42  109.70  3.000
 4PK  N40  C41  C42  111.14  3.000
 4PK  H42  N40  C41  117.26  3.000
 4PK  H42  N40  C38  118.48  3.000
 4PK  C41  N40  C38  124.16  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
 4PK  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 4PK  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 4PK  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 4PK  CONST_04  C08  C09  C10  C05     0.00   0.0  0
 4PK  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 4PK  CONST_06  C09  C10  C05  C06     0.00   0.0  0
 4PK  CONST_07  C46  C45  C44  C43     0.00   0.0  0
 4PK  CONST_08  C46  C47  C48  C43     0.00   0.0  0
 4PK  CONST_09  C47  C48  C43  C44     0.00   0.0  0
 4PK  CONST_10  C47  C46  C45  C44     0.00   0.0  0
 4PK  CONST_11  C48  C43  C44  C45     0.00   0.0  0
 4PK  CONST_12  C48  C47  C46  C45     0.00   0.0  0
 4PK  CONST_13  C07  C06  C05  C04   180.00   0.0  0
 4PK  CONST_14  C09  C10  C05  C04   180.00   0.0  0
 4PK  CONST_15  C42  C43  C44  C45   180.00   0.0  0
 4PK  CONST_16  C42  C43  C48  C47   180.00   0.0  0
 4PK  CONST_17  H13  C08  C09  C10   180.00   0.0  0
 4PK  CONST_18  H11  C06  C05  C10   180.00   0.0  0
 4PK  CONST_19  H12  C07  C06  C05   180.00   0.0  0
 4PK  CONST_20  H14  C09  C10  C05   180.00   0.0  0
 4PK  CONST_21  H1   C10  C05  C06   180.00   0.0  0
 4PK  CONST_22  H48  C45  C44  C43   180.00   0.0  0
 4PK  CONST_23  H50  C47  C48  C43   180.00   0.0  0
 4PK  CONST_24  H51  C48  C43  C44   180.00   0.0  0
 4PK  CONST_25  H49  C46  C45  C44   180.00   0.0  0
 4PK  CONST_26  H47  C44  C45  C46   180.00   0.0  0
 4PK  CONST_27  C23  N22  C20  C12   180.00   0.0  0
 4PK  CONST_28  C23  N22  C20  O21     0.00   0.0  0
 4PK  CONST_29  C30  N29  C27  C23   180.00   0.0  0
 4PK  CONST_30  C30  N29  C27  O28     0.00   0.0  0
 4PK  CONST_31  C41  N40  C38  C37   180.00   0.0  0
 4PK  CONST_32  C41  N40  C38  O39     0.00   0.0  0
 4PK  CONST_34  N19  C17  N16  O15   180.00   0.0  0
 4PK  CONST_35  H22  N22  C20  C12     0.00   0.0  0
 4PK  CONST_36  H27  N29  C27  C23     0.00   0.0  0
 4PK  CONST_37  H42  N40  C38  C37     0.00   0.0  0
 4PK  CONST_38  H19  N18  C17  N16     0.00   0.0  0
 4PK  Var_01    O03  C04  C05  C10    96.19  30.0  2
 4PK  Var_02    C41  C42  C43  C44    88.61  30.0  2
 4PK  Var_03    C05  C04  O03  C02   173.88  30.0  1
 4PK  Var_04    N40  C41  C42  C43   179.45  30.0  1
 4PK  Var_05    C12  N01  C02  O03   175.65  30.0  2
 4PK  Var_06    N01  C02  O03  C04   179.11  30.0  1
 4PK  Var_07    O15  C14  C13  C12  -175.99  30.0  1
 4PK  Var_08    C17  N16  O15  C14  -113.53  30.0  1
 4PK  Var_09    C33  C32  C31  C30   176.66  30.0  2
 4PK  Var_10    O39  C38  C37  C35   -57.08  30.0  2
 4PK  Var_11    C42  C41  N40  C38  -143.90  30.0  2
 4PK  Var_12    H24  C25  C24  C23    57.90  30.0  3
 4PK  Var_13    H5   C26  C24  C23    66.49  30.0  3
 4PK  Var_14    H32  C33  C32  C31    62.31  30.0  3
 4PK  Var_15    H35  C34  C32  C31    64.03  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
 4PK  chir_01  C12  C13  N01  C20  positiv
 4PK  chir_02  C23  N22  C27  C24  positiv
 4PK  chir_03  C30  N29  C31  C35  negativ
 4PK  chir_04  C35  O36  C30  C37  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
 4PK  plan-1  C10  0.020
 4PK  plan-1  C04  0.020
 4PK  plan-1  C05  0.020
 4PK  plan-1  C06  0.020
 4PK  plan-1  C07  0.020
 4PK  plan-1  C08  0.020
 4PK  plan-1  C09  0.020
 4PK  plan-1  H1   0.020
 4PK  plan-1  H11  0.020
 4PK  plan-1  H12  0.020
 4PK  plan-1  H13  0.020
 4PK  plan-1  H14  0.020
 4PK  plan-2  C02  0.020
 4PK  plan-2  O03  0.020
 4PK  plan-2  O11  0.020
 4PK  plan-2  N01  0.020
 4PK  plan-3  C43  0.020
 4PK  plan-3  C44  0.020
 4PK  plan-3  C45  0.020
 4PK  plan-3  C46  0.020
 4PK  plan-3  C47  0.020
 4PK  plan-3  C48  0.020
 4PK  plan-3  C42  0.020
 4PK  plan-3  H47  0.020
 4PK  plan-3  H48  0.020
 4PK  plan-3  H49  0.020
 4PK  plan-3  H50  0.020
 4PK  plan-3  H51  0.020
 4PK  plan-4  C12  0.020
 4PK  plan-4  C20  0.020
 4PK  plan-4  O21  0.020
 4PK  plan-4  N22  0.020
 4PK  plan-4  C23  0.020
 4PK  plan-4  H22  0.020
 4PK  plan-5  C23  0.020
 4PK  plan-5  C27  0.020
 4PK  plan-5  O28  0.020
 4PK  plan-5  N29  0.020
 4PK  plan-5  C30  0.020
 4PK  plan-5  H27  0.020
 4PK  plan-6  C37  0.020
 4PK  plan-6  C38  0.020
 4PK  plan-6  O39  0.020
 4PK  plan-6  C41  0.020
 4PK  plan-6  N40  0.020
 4PK  plan-6  H42  0.020
 4PK  plan-7  O15  0.020
 4PK  plan-7  N16  0.020
 4PK  plan-7  C17  0.020
 4PK  plan-7  N18  0.020
 4PK  plan-7  N19  0.020
 4PK  plan-7  H18  0.020
 4PK  plan-7  H19  0.020
 4PK  plan-7  H20  0.020
 4PK  plan-7  H21  0.020

