# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 20:45:50 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O
#
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
 SJP  SJP  (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide  ligand  98  46  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SJP
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
 SJP  C1   C  CH1   0   0.286   0.1707   3.1353   1.0677
 SJP  C10  C  CH1   0   0.067   1.7241   1.3283   0.5763
 SJP  C11  C  CH1   0   0.010   1.2118  -0.0205   0.0469
 SJP  C12  C  CH1   0   0.059   2.1856  -1.1599   0.3327
 SJP  C13  C  CH1   0   0.293  -1.0064  -0.9845   0.0632
 SJP  C14  C  CH1   0  -0.024  -2.2881  -0.9876   0.9132
 SJP  C15  C  CH1   0  -0.016  -3.4076  -0.8679  -0.1502
 SJP  C16  C  CH1   0   0.003  -2.6540  -0.8774  -1.4827
 SJP  C17  C  CH2   0  -0.162  -3.3101  -0.0169  -2.5326
 SJP  C18  C  CH1   0   0.319  -5.4754  -1.6726   0.6101
 SJP  C19  C  CH1   0  -0.147  -6.2308  -2.9669   0.8828
 SJP  C2   C  CH1   0  -0.114  -1.2155   3.5156   0.5407
 SJP  C20  C  CH2   0  -0.471  -7.5019  -2.5897   1.6589
 SJP  C21  C  CH2   0  -0.456  -8.3102  -1.5237   0.9240
 SJP  C22  C  CH1   0   0.044  -7.4231  -0.3381   0.5726
 SJP  C23  C  CH2   0  -0.294  -8.1180   0.6886  -0.2984
 SJP  C24  C  CH1   0   0.182   7.2950  -3.0375   0.0560
 SJP  C26  C  C     0   0.504   5.0559  -2.6453  -0.9884
 SJP  C27  C  CH2   0  -0.326   8.4041  -4.0173   0.3730
 SJP  C28  C  CH1   0  -0.138   6.0493  -3.7110  -0.5139
 SJP  C3   C  CH2   0  -0.467  -1.0833   4.4313  -0.6740
 SJP  C4   C  CH2   0  -0.451  -0.2468   5.6501  -0.3098
 SJP  C5   C  CH1   0   0.034   1.0831   5.2205   0.2867
 SJP  C6   C  CH2   0  -0.296   1.8645   6.3913   0.8509
 SJP  C7   C  CH1   0  -0.117   3.5610  -0.8266  -0.2440
 SJP  C8   C  CH2   0  -0.456   4.0771   0.4576   0.3737
 SJP  C9   C  CH1   0  -0.100   3.1470   1.6339   0.0976
 SJP  F99  F  F     0  -0.379   7.7524  -2.0968  -0.8690
 SJP  N19  N  NH2   0  -0.801  -7.2690   1.8466  -0.5235
 SJP  N2   N  NH2   0  -0.805  -2.0381   2.3393   0.3482
 SJP  N23  N  NH2   0  -0.795  -6.4612  -3.6978  -0.3533
 SJP  N6   N  NH2   0  -0.799   3.1819   5.9845   1.3102
 SJP  N7   N  NH1   0  -0.647   4.4728  -1.9289  -0.0190
 SJP  N9   N  NH2   0  -0.823   3.6927   2.7819   0.7990
 SJP  O1   O  O2    0  -0.520   0.8238   2.3291   0.1288
 SJP  O11  O  O2    0  -0.515  -0.0287  -0.2385   0.6933
 SJP  O12  O  OH1   0  -0.662   1.6692  -2.3379  -0.2333
 SJP  O14  O  OH1   0  -0.659  -2.4535  -2.1480   1.6780
 SJP  O16  O  O2    0  -0.520  -1.3660  -0.3912  -1.1674
 SJP  O17  O  OH1   0  -0.668  -2.6202  -0.1562  -3.7491
 SJP  O18  O  O2    0  -0.492  -4.3352  -1.9182  -0.1310
 SJP  O19  O  OH1   0  -0.661   6.3410  -4.5834  -1.5625
 SJP  O2   O  O     0  -0.480   4.8561  -2.4899  -2.1833
 SJP  O22  O  O2    0  -0.504  -6.2759  -0.7864  -0.1352
 SJP  O5   O  O2    0  -0.513   0.9018   4.2957   1.3593
 SJP  H1   H  HCH1  0   0.230   0.0718   2.6021   2.0205
 SJP  H2   H  HCH1  0   0.220   1.7403   1.2878   1.6752
 SJP  H3   H  HCH1  0   0.236   1.0819   0.0616  -1.0406
 SJP  H4   H  HCH1  0   0.213   2.2856  -1.2626   1.4249
 SJP  H5   H  HCH1  0   0.219  -0.6852  -2.0196  -0.1168
 SJP  H6   H  HCH1  0   0.234  -2.2880  -0.0854   1.5341
 SJP  H7   H  HCH1  0   0.236  -3.9107   0.0984  -0.0309
 SJP  H8   H  HCH1  0   0.236  -2.5931  -1.9155  -1.8455
 SJP  H9   H  HCH2  0   0.210  -4.3573  -0.3381  -2.6125
 SJP  H10  H  HCH2  0   0.188  -3.3217   1.0264  -2.1849
 SJP  H11  H  HCH1  0   0.191  -5.2278  -1.2067   1.5811
 SJP  H12  H  HCH1  0   0.241  -5.6012  -3.5876   1.5282
 SJP  H13  H  HCH1  0   0.227  -1.6749   4.1038   1.3442
 SJP  H14  H  HCH2  0   0.244  -8.1056  -3.4837   1.8310
 SJP  H15  H  HCH2  0   0.223  -7.2197  -2.2119   2.6473
 SJP  H16  H  HCH2  0   0.219  -8.7514  -1.9361   0.0103
 SJP  H17  H  HCH2  0   0.242  -9.1431  -1.1847   1.5444
 SJP  H18  H  HCH1  0   0.201  -7.1012   0.1564   1.5041
 SJP  H19  H  HCH2  0   0.195  -8.4557   0.1928  -1.2208
 SJP  H20  H  HCH2  0   0.226  -9.0194   1.0114   0.2275
 SJP  H21  H  HCH1  0   0.217   7.0177  -2.4900   0.9637
 SJP  H22  H  HCH2  0   0.211   7.9662  -4.8412   0.9538
 SJP  H23  H  HCH2  0   0.241   8.7683  -4.4560  -0.5574
 SJP  H24  H  HCH1  0   0.274   5.5924  -4.2854   0.3007
 SJP  H25  H  HCH2  0   0.221  -0.6236   3.8874  -1.5052
 SJP  H26  H  HCH2  0   0.236  -2.0781   4.7369  -1.0080
 SJP  H27  H  HCH2  0   0.239  -0.0592   6.2728  -1.1874
 SJP  H28  H  HCH2  0   0.221  -0.7921   6.2688   0.4114
 SJP  H29  H  HCH1  0   0.203   1.6868   4.7543  -0.5054
 SJP  H30  H  HCH2  0   0.226   1.9912   7.1199   0.0466
 SJP  H31  H  HCH2  0   0.196   1.2539   6.8828   1.6227
 SJP  H32  H  HCH1  0   0.264   3.4701  -0.7020  -1.3252
 SJP  H33  H  HCH2  0   0.234   4.1894   0.3370   1.4569
 SJP  H34  H  HCH2  0   0.259   5.0692   0.6835  -0.0248
 SJP  H35  H  HCH1  0   0.208   3.0987   1.7765  -0.9948
 SJP  H36  H  HNH2  0   0.339  -6.4738   1.5736  -1.0869
 SJP  H37  H  HNH2  0   0.349  -7.7719   2.5310  -1.0727
 SJP  H39  H  HNH2  0   0.339  -2.9316   2.6230  -0.0355
 SJP  H40  H  HNH2  0   0.348  -1.6118   1.7240  -0.3319
 SJP  H42  H  HNH2  0   0.347  -7.0378  -4.5062  -0.1547
 SJP  H43  H  HNH2  0   0.338  -6.9945  -3.1317  -1.0020
 SJP  H45  H  HNH2  0   0.343   9.2502  -3.1399   1.9966
 SJP  H46  H  HNH2  0   0.354  10.2945  -3.9775   1.0963
 SJP  H48  H  HNH2  0   0.352   3.7165   6.8034   1.5694
 SJP  H49  H  HNH2  0   0.343   3.0944   5.4339   2.1544
 SJP  H51  H  HNH1  0   0.407   4.7106  -2.1395   0.9398
 SJP  H52  H  HNH2  0   0.341   4.6422   2.9355   0.4812
 SJP  H53  H  HNH2  0   0.375   3.1989   3.6359   0.5805
 SJP  H55  H  HOH1  0   0.455   2.1911  -3.0813   0.0853
 SJP  H56  H  HOH1  0   0.456  -1.8936  -2.0746   2.4566
 SJP  H57  H  HOH1  0   0.458  -3.0527   0.3979  -4.4049
 SJP  H58  H  HOH1  0   0.448   6.2031  -4.0989  -2.3881
 SJP  N3   N  NH2   0  -0.799   9.5059  -3.3470   1.0392

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
 SJP  C20  C19  single  1.536  0.020  1.536
 SJP  C20  C21  single  1.526  0.020  1.526
 SJP  C19  N23  single  1.454  0.020  1.454
 SJP  C19  C18  single  1.523  0.020  1.523
 SJP  C21  C22  single  1.522  0.020  1.522
 SJP  C18  O18  single  1.382  0.020  1.382
 SJP  C18  O22  single  1.408  0.020  1.408
 SJP  C22  O22  single  1.421  0.020  1.421
 SJP  C22  C23  single  1.515  0.020  1.515
 SJP  O18  C15  single  1.401  0.020  1.401
 SJP  O14  C14  single  1.400  0.020  1.400
 SJP  C23  N19  single  1.454  0.020  1.454
 SJP  C15  C14  single  1.549  0.020  1.549
 SJP  C15  C16  single  1.531  0.020  1.531
 SJP  C14  C13  single  1.538  0.020  1.538
 SJP  F99  C24  single  1.396  0.020  1.396
 SJP  N3   C27  single  1.452  0.020  1.452
 SJP  C16  C17  single  1.508  0.020  1.508
 SJP  C16  O16  single  1.412  0.020  1.412
 SJP  C13  O16  single  1.413  0.020  1.413
 SJP  C13  O11  single  1.382  0.020  1.382
 SJP  O12  C12  single  1.405  0.020  1.405
 SJP  C27  C24  single  1.513  0.020  1.513
 SJP  C17  O17  single  1.405  0.020  1.405
 SJP  C24  C28  single  1.527  0.020  1.527
 SJP  O19  C28  single  1.395  0.020  1.395
 SJP  O11  C11  single  1.416  0.020  1.416
 SJP  C12  C11  single  1.526  0.020  1.526
 SJP  C12  C7   single  1.528  0.020  1.528
 SJP  C28  C26  single  1.532  0.020  1.532
 SJP  N7   C26  single  1.339  0.020  1.339
 SJP  N7   C7   single  1.448  0.020  1.448
 SJP  C11  C10  single  1.537  0.020  1.537
 SJP  C26  O2   double  1.221  0.020  1.221
 SJP  C7   C8   single  1.516  0.020  1.516
 SJP  C10  O1   single  1.419  0.020  1.419
 SJP  C10  C9   single  1.532  0.020  1.532
 SJP  C1   O1   single  1.399  0.020  1.399
 SJP  C1   O5   single  1.402  0.020  1.402
 SJP  C1   C2   single  1.531  0.020  1.531
 SJP  N2   C2   single  1.448  0.020  1.448
 SJP  C8   C9   single  1.525  0.020  1.525
 SJP  O5   C5   single  1.428  0.020  1.428
 SJP  C2   C3   single  1.527  0.020  1.527
 SJP  C9   N9   single  1.452  0.020  1.452
 SJP  N6   C6   single  1.453  0.020  1.453
 SJP  C5   C6   single  1.516  0.020  1.516
 SJP  C5   C4   single  1.520  0.020  1.520
 SJP  C3   C4   single  1.522  0.020  1.522
 SJP  C1   H1   single  0.970  0.020  1.090
 SJP  C10  H2   single  0.970  0.020  1.090
 SJP  C11  H3   single  0.970  0.020  1.090
 SJP  C12  H4   single  0.970  0.020  1.090
 SJP  C13  H5   single  0.970  0.020  1.090
 SJP  C14  H6   single  0.970  0.020  1.090
 SJP  C15  H7   single  0.970  0.020  1.090
 SJP  C16  H8   single  0.970  0.020  1.090
 SJP  C17  H9   single  0.970  0.020  1.090
 SJP  C17  H10  single  0.970  0.020  1.090
 SJP  C18  H11  single  0.970  0.020  1.090
 SJP  C19  H12  single  0.970  0.020  1.090
 SJP  C2   H13  single  0.970  0.020  1.090
 SJP  C20  H14  single  0.970  0.020  1.090
 SJP  C20  H15  single  0.970  0.020  1.090
 SJP  C21  H16  single  0.970  0.020  1.090
 SJP  C21  H17  single  0.970  0.020  1.090
 SJP  C22  H18  single  0.970  0.020  1.090
 SJP  C23  H19  single  0.970  0.020  1.090
 SJP  C23  H20  single  0.970  0.020  1.090
 SJP  C24  H21  single  0.970  0.020  1.090
 SJP  C27  H22  single  0.970  0.020  1.090
 SJP  C27  H23  single  0.970  0.020  1.090
 SJP  C28  H24  single  0.970  0.020  1.090
 SJP  C3   H25  single  0.970  0.020  1.090
 SJP  C3   H26  single  0.970  0.020  1.090
 SJP  C4   H27  single  0.970  0.020  1.090
 SJP  C4   H28  single  0.970  0.020  1.090
 SJP  C5   H29  single  0.970  0.020  1.090
 SJP  C6   H30  single  0.970  0.020  1.090
 SJP  C6   H31  single  0.970  0.020  1.090
 SJP  C7   H32  single  0.970  0.020  1.090
 SJP  C8   H33  single  0.970  0.020  1.090
 SJP  C8   H34  single  0.970  0.020  1.090
 SJP  C9   H35  single  0.970  0.020  1.090
 SJP  N19  H36  single  0.890  0.020  1.040
 SJP  N19  H37  single  0.890  0.020  1.040
 SJP  N2   H39  single  0.890  0.020  1.040
 SJP  N2   H40  single  0.890  0.020  1.040
 SJP  N23  H42  single  0.890  0.020  1.040
 SJP  N23  H43  single  0.890  0.020  1.040
 SJP  N3   H45  single  0.890  0.020  1.040
 SJP  N3   H46  single  0.890  0.020  1.040
 SJP  N6   H48  single  0.890  0.020  1.040
 SJP  N6   H49  single  0.890  0.020  1.040
 SJP  N7   H51  single  0.860  0.020  1.020
 SJP  N9   H52  single  0.890  0.020  1.040
 SJP  N9   H53  single  0.890  0.020  1.040
 SJP  O12  H55  single  0.850  0.020  0.980
 SJP  O14  H56  single  0.850  0.020  0.980
 SJP  O17  H57  single  0.850  0.020  0.980
 SJP  O19  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
 SJP  H1   C1   O5   105.59  3.000
 SJP  H1   C1   O1   110.18  3.000
 SJP  O5   C1   O1   111.90  3.000
 SJP  H1   C1   C2   109.77  3.000
 SJP  O5   C1   C2   109.76  3.000
 SJP  O1   C1   C2   109.56  3.000
 SJP  H2   C10  O1   110.52  3.000
 SJP  H2   C10  C9   107.81  3.000
 SJP  O1   C10  C9   110.50  3.000
 SJP  H2   C10  C11  108.47  3.000
 SJP  C9   C10  C11  112.15  3.000
 SJP  O1   C10  C11  107.39  3.000
 SJP  H3   C11  O11  111.10  3.000
 SJP  H3   C11  C12  108.46  3.000
 SJP  O11  C11  C12  111.02  3.000
 SJP  H3   C11  C10  108.36  3.000
 SJP  C12  C11  C10  112.21  3.000
 SJP  O11  C11  C10  105.66  3.000
 SJP  H4   C12  O12  110.77  3.000
 SJP  H4   C12  C7   108.22  3.000
 SJP  O12  C12  C7   111.20  3.000
 SJP  H4   C12  C11  108.26  3.000
 SJP  C7   C12  C11  109.93  3.000
 SJP  O12  C12  C11  108.42  3.000
 SJP  H5   C13  O16  109.11  3.000
 SJP  H5   C13  O11  112.11  3.000
 SJP  O16  C13  O11  110.52  3.000
 SJP  H5   C13  C14  109.41  3.000
 SJP  O11  C13  C14  109.80  3.000
 SJP  O16  C13  C14  105.68  3.000
 SJP  H6   C14  O14  111.91  3.000
 SJP  H6   C14  C15  109.00  3.000
 SJP  O14  C14  C15  110.72  3.000
 SJP  H6   C14  C13  108.16  3.000
 SJP  C15  C14  C13  102.87  3.000
 SJP  O14  C14  C13  113.71  3.000
 SJP  H7   C15  O18  110.82  3.000
 SJP  H7   C15  C16  109.04  3.000
 SJP  O18  C15  C16  109.46  3.000
 SJP  H7   C15  C14  108.98  3.000
 SJP  C16  C15  C14  103.97  3.000
 SJP  O18  C15  C14  114.27  3.000
 SJP  H8   C16  O16  110.34  3.000
 SJP  H8   C16  C17  109.43  3.000
 SJP  O16  C16  C17  110.84  3.000
 SJP  H8   C16  C15  108.65  3.000
 SJP  O16  C16  C15  104.62  3.000
 SJP  C17  C16  C15  112.85  3.000
 SJP  H10  C17  H9   106.88  3.000
 SJP  H10  C17  O17  111.89  3.000
 SJP  H9   C17  O17  112.09  3.000
 SJP  H10  C17  C16  109.02  3.000
 SJP  H9   C17  C16  107.38  3.000
 SJP  O17  C17  C16  109.43  3.000
 SJP  H11  C18  O22  109.10  3.000
 SJP  H11  C18  O18  111.18  3.000
 SJP  O22  C18  O18  107.28  3.000
 SJP  H11  C18  C19  108.19  3.000
 SJP  O22  C18  C19  110.34  3.000
 SJP  O18  C18  C19  110.75  3.000
 SJP  H12  C19  N23  107.89  3.000
 SJP  H12  C19  C20  108.49  3.000
 SJP  N23  C19  C20  114.94  3.000
 SJP  H12  C19  C18  107.58  3.000
 SJP  N23  C19  C18  110.70  3.000
 SJP  C20  C19  C18  106.98  3.000
 SJP  H13  C2   N2   107.16  3.000
 SJP  H13  C2   C3   107.31  3.000
 SJP  N2   C2   C3   115.50  3.000
 SJP  H13  C2   C1   105.09  3.000
 SJP  C3   C2   C1   110.15  3.000
 SJP  N2   C2   C1   110.99  3.000
 SJP  H15  C20  H14  106.41  3.000
 SJP  H15  C20  C21  109.27  3.000
 SJP  H14  C20  C21  110.78  3.000
 SJP  H15  C20  C19  109.12  3.000
 SJP  H14  C20  C19  109.63  3.000
 SJP  C21  C20  C19  111.49  3.000
 SJP  H17  C21  H16  106.46  3.000
 SJP  H17  C21  C22  109.50  3.000
 SJP  H16  C21  C22  109.61  3.000
 SJP  H17  C21  C20  110.30  3.000
 SJP  H16  C21  C20  110.61  3.000
 SJP  C22  C21  C20  110.28  3.000
 SJP  H18  C22  O22  109.07  3.000
 SJP  H18  C22  C23  108.40  3.000
 SJP  O22  C22  C23  107.33  3.000
 SJP  H18  C22  C21  108.93  3.000
 SJP  C23  C22  C21  113.16  3.000
 SJP  O22  C22  C21  109.87  3.000
 SJP  H20  C23  H19  106.47  3.000
 SJP  H20  C23  N19  108.73  3.000
 SJP  H19  C23  N19  114.11  3.000
 SJP  H20  C23  C22  107.57  3.000
 SJP  H19  C23  C22  108.50  3.000
 SJP  N19  C23  C22  111.16  3.000
 SJP  H21  C24  F99  107.16  3.000
 SJP  H21  C24  C28  108.86  3.000
 SJP  F99  C24  C28  108.50  3.000
 SJP  H21  C24  C27  109.60  3.000
 SJP  C28  C24  C27  112.99  3.000
 SJP  F99  C24  C27  109.56  3.000
 SJP  O2   C26  N7   124.67  3.000
 SJP  O2   C26  C28  119.84  3.000
 SJP  N7   C26  C28  115.48  3.000
 SJP  H23  C27  H22  106.39  3.000
 SJP  H23  C27  N3   108.87  3.000
 SJP  H22  C27  N3   113.96  3.000
 SJP  H23  C27  C24  109.04  3.000
 SJP  H22  C27  C24  107.70  3.000
 SJP  N3   C27  C24  110.69  3.000
 SJP  H24  C28  O19  108.54  3.000
 SJP  H24  C28  C26  108.92  3.000
 SJP  O19  C28  C26  109.74  3.000
 SJP  H24  C28  C24  107.09  3.000
 SJP  C26  C28  C24  109.74  3.000
 SJP  O19  C28  C24  112.70  3.000
 SJP  H26  C3   H25  106.81  3.000
 SJP  H26  C3   C4   110.44  3.000
 SJP  H25  C3   C4   110.40  3.000
 SJP  H26  C3   C2   109.39  3.000
 SJP  H25  C3   C2   110.03  3.000
 SJP  C4   C3   C2   109.71  3.000
 SJP  H28  C4   H27  107.00  3.000
 SJP  H28  C4   C5   109.69  3.000
 SJP  H27  C4   C5   109.04  3.000
 SJP  H28  C4   C3   109.64  3.000
 SJP  H27  C4   C3   111.01  3.000
 SJP  C5   C4   C3   110.40  3.000
 SJP  H29  C5   O5   109.65  3.000
 SJP  H29  C5   C6   108.21  3.000
 SJP  O5   C5   C6   106.62  3.000
 SJP  H29  C5   C4   108.51  3.000
 SJP  C6   C5   C4   112.26  3.000
 SJP  O5   C5   C4   111.52  3.000
 SJP  H31  C6   H30  106.43  3.000
 SJP  H31  C6   N6   113.99  3.000
 SJP  H30  C6   N6   108.31  3.000
 SJP  H31  C6   C5   108.66  3.000
 SJP  H30  C6   C5   107.50  3.000
 SJP  N6   C6   C5   111.63  3.000
 SJP  H32  C7   N7   107.04  3.000
 SJP  H32  C7   C8   109.58  3.000
 SJP  N7   C7   C8   111.55  3.000
 SJP  H32  C7   C12  108.88  3.000
 SJP  C8   C7   C12  109.73  3.000
 SJP  N7   C7   C12  110.00  3.000
 SJP  H34  C8   H33  106.87  3.000
 SJP  H34  C8   C9   109.17  3.000
 SJP  H33  C8   C9   109.05  3.000
 SJP  H34  C8   C7   109.61  3.000
 SJP  H33  C8   C7   110.15  3.000
 SJP  C9   C8   C7   111.85  3.000
 SJP  H35  C9   N9   113.13  3.000
 SJP  H35  C9   C8   107.81  3.000
 SJP  N9   C9   C8   107.05  3.000
 SJP  H35  C9   C10  107.13  3.000
 SJP  N9   C9   C10  110.85  3.000
 SJP  C8   C9   C10  110.86  3.000
 SJP  H37  N19  H36  105.72  3.000
 SJP  H37  N19  C23  109.44  3.000
 SJP  H36  N19  C23  109.28  3.000
 SJP  H40  N2   H39  106.70  3.000
 SJP  H40  N2   C2   110.13  3.000
 SJP  H39  N2   C2   108.90  3.000
 SJP  H43  N23  H42  105.78  3.000
 SJP  H43  N23  C19  110.29  3.000
 SJP  H42  N23  C19  108.95  3.000
 SJP  H49  N6   H48  105.81  3.000
 SJP  H49  N6   C6   109.73  3.000
 SJP  H48  N6   C6   109.47  3.000
 SJP  H51  N7   C7   117.03  3.000
 SJP  H51  N7   C26  118.24  3.000
 SJP  C7   N7   C26  124.68  3.000
 SJP  H53  N9   H52  105.20  3.000
 SJP  H53  N9   C9   112.34  3.000
 SJP  H52  N9   C9   108.70  3.000
 SJP  C10  O1   C1   119.40  3.000
 SJP  C13  O11  C11  119.67  3.000
 SJP  H55  O12  C12  108.35  3.000
 SJP  H56  O14  C14  108.08  3.000
 SJP  C16  O16  C13  106.38  3.000
 SJP  H57  O17  C17  108.21  3.000
 SJP  C18  O18  C15  114.86  3.000
 SJP  H58  O19  C28  107.37  3.000
 SJP  C22  O22  C18  113.21  3.000
 SJP  C5   O5   C1   116.49  3.000
 SJP  H46  N3   H45  105.73  3.000
 SJP  H46  N3   C27  109.27  3.000
 SJP  H45  N3   C27  109.68  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
 SJP  CONST_01  C7   N7   C26  C28  180.00   0.0  0
 SJP  CONST_02  O2   C26  N7   C7     0.00   0.0  0
 SJP  CONST_03  H51  N7   C26  C28    0.00   0.0  0
 SJP  Var_01    C22  C21  C20  C19  -52.23  30.0  1
 SJP  Var_02    C5   C4   C3   C2    53.60  30.0  1
 SJP  Var_03    H36  N19  C23  C22   67.11  30.0  3
 SJP  Var_04    H48  N6   C6   C5   172.86  30.0  3
 SJP  Var_05    H45  N3   C27  C24   74.30  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
 SJP  chir_01  C1   O1   O5   C2   negativ
 SJP  chir_02  C10  O1   C11  C9   negativ
 SJP  chir_03  C11  O11  C12  C10  positiv
 SJP  chir_04  C12  O12  C11  C7   positiv
 SJP  chir_05  C13  O11  O16  C14  positiv
 SJP  chir_06  C14  O14  C13  C15  negativ
 SJP  chir_07  C15  O18  C16  C14  positiv
 SJP  chir_08  C16  O16  C15  C17  negativ
 SJP  chir_09  C18  O18  O22  C19  negativ
 SJP  chir_10  C19  N23  C20  C18  positiv
 SJP  chir_11  C2   C1   N2   C3   positiv
 SJP  chir_12  C22  C21  O22  C23  negativ
 SJP  chir_13  C24  F99  C27  C28  positiv
 SJP  chir_14  C28  O19  C24  C26  negativ
 SJP  chir_15  C5   O5   C6   C4   positiv
 SJP  chir_16  C7   N7   C12  C8   negativ
 SJP  chir_17  C9   N9   C10  C8   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
 SJP  plan-1  C26  0.020
 SJP  plan-1  C28  0.020
 SJP  plan-1  C7   0.020
 SJP  plan-1  N7   0.020
 SJP  plan-1  O2   0.020
 SJP  plan-1  H51  0.020

