# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 08:34:52 2020
#   Inital geometry file: a 250 line input string
#   Ligand name: (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCCc5nc6ccccc6cc5O3)C7CCCC7)C(=O)N[S](=O)(=O)C8CC8
#
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
 4P2  4P2  (3aR,7S,10S,12R,24aR)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3a,5,6,7,8,11,12,20,21,22,23,24,24a-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3,6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide  peptide  108  55  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_4P2
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
 4P2  O1    O  O2     0  -0.470   1.0727   2.2064  -0.8816
 4P2  C8    C  C      0   0.761   3.6004  -2.3582  -1.1441
 4P2  O9    O  O2     0  -0.503   4.7867  -2.9740  -1.1404
 4P2  C10   C  CR15   0   0.072   5.9598  -2.1604  -0.9607
 4P2  C11   C  CH2    0  -0.483   7.1712  -2.9961  -1.4015
 4P2  C12   C  CH2    0  -0.450   8.2139  -2.8160  -0.2999
 4P2  C13   C  CH2    0  -0.438   7.3565  -2.7023   0.9559
 4P2  C14   C  CR15   0  -0.295   6.1951  -1.7935   0.5288
 4P2  C15   C  CH2    0  -0.422   6.5220  -0.3094   0.7346
 4P2  C16   C  CH2    0  -0.426   5.3320   0.6099   0.4908
 4P2  C17   C  CH2    0  -0.422   5.5617   2.0643   0.8766
 4P2  C18   C  CH2    0  -0.424   4.3923   2.9703   0.4900
 4P2  C19   C  CH2    0  -0.517   3.0540   2.5128   1.0848
 4P2  C20   C  CR6    0   0.145   1.9591   3.5182   0.8591
 4P2  N21   N  N      0  -0.435   1.9764   4.5823   1.6125
 4P2  C22   C  CR66   0   0.170   1.0326   5.5419   1.4705
 4P2  C23   C  CR16   0  -0.295   1.0871   6.6845   2.2980
 4P2  C24   C  CR16   0  -0.267   0.1425   7.6694   2.1796
 4P2  C25   C  CR16   0  -0.257  -0.8960   7.5500   1.2333
 4P2  C26   C  CR16   0  -0.325  -0.9714   6.4495   0.4211
 4P2  C27   C  CR66   0   0.118  -0.0066   5.4231   0.5214
 4P2  C28   C  CR16   0  -0.335  -0.0252   4.2703  -0.2944
 4P2  C29   C  CR6    0   0.316   0.9536   3.3254  -0.1451
 4P2  O38   O  O      0  -0.482   3.4501  -1.1576  -1.2028
 4P2  C5    C  C      0   0.579   0.9650  -1.6525  -1.9263
 4P2  C6    C  CH1    0  -0.168   1.2151  -2.7816  -0.8976
 4P2  N7    N  NH1    0  -0.664   2.5775  -3.2356  -1.0895
 4P2  O32   O  O      0  -0.489   1.3534  -1.8421  -3.0664
 4P2  C33   C  CH1    0  -0.271   0.9055  -2.5930   0.5916
 4P2  C34   C  CH2    0  -0.455   1.7681  -1.6507   1.4292
 4P2  C35   C  CH2    0  -0.445   1.3088  -1.9425   2.8610
 4P2  C36   C  CH2    0  -0.449   0.8673  -3.4265   2.8539
 4P2  C37   C  CH2    0  -0.430   1.0104  -3.8922   1.3977
 4P2  N4    N  NT     0  -0.484   0.3774  -0.4747  -1.6050
 4P2  C31   C  CH1   -1  -0.186  -0.5946  -0.1798  -0.5756
 4P2  C39   C  C      0   0.504  -1.7297  -1.1916  -0.5528
 4P2  O40   O  O      0  -0.419  -1.9388  -1.9757  -1.4540
 4P2  C30   C  CH2    0  -0.510  -1.1379   1.2088  -0.9673
 4P2  C2    C  CH1    0  -0.067   0.0172   1.8173  -1.7480
 4P2  C3    C  CH2    0  -0.257   0.5071   0.6292  -2.5478
 4P2  N41   N  NH1    0  -0.697  -2.5043  -1.1231   0.5591
 4P2  C42   C  CT     0   0.056  -3.5453  -2.0626   0.7989
 4P2  C43   C  CH1    0  -0.268  -3.0971  -3.5064   1.0276
 4P2  C44   C  CH2    0  -0.472  -3.5905  -2.6903   2.1667
 4P2  C47   C  C1     0  -0.134  -3.8119  -4.6946   0.5240
 4P2  C48   C  C2     0  -0.540  -3.2115  -5.6297  -0.2050
 4P2  C45   C  C      0   0.630  -4.8554  -1.7924   0.1334
 4P2  O46   O  O      0  -0.438  -5.7939  -2.5565   0.1660
 4P2  N49   N  NC1    0  -0.831  -4.9265  -0.5788  -0.4991
 4P2  S     S  S      0   1.398  -6.2869  -0.0259  -1.3199
 4P2  O51   O  OS     0  -0.651  -5.8865   1.2894  -1.7883
 4P2  O52   O  OS     0  -0.633  -6.6949  -1.0385  -2.2705
 4P2  C53   C  CH1    0  -0.472  -7.5162   0.1382  -0.0809
 4P2  C54   C  CH2    0  -0.470  -7.4360   1.2976   0.8600
 4P2  C55   C  CH2    0  -0.463  -8.4784   1.2834  -0.2049
 4P2  H10   H  HCR5   0   0.247   5.8666  -1.2617  -1.5731
 4P2  H111  H  HCH2   0   0.238   6.8817  -4.0484  -1.4539
 4P2  H112  H  HCH2   0   0.245   7.5308  -2.7115  -2.3907
 4P2  H122  H  HCH2   0   0.237   8.9249  -3.6420  -0.2642
 4P2  H121  H  HCH2   0   0.225   8.7923  -1.9011  -0.4507
 4P2  H132  H  HCH2   0   0.229   6.9765  -3.6914   1.2276
 4P2  H131  H  HCH2   0   0.231   7.8955  -2.3134   1.8218
 4P2  H14   H  HCR5   0   0.244   5.2977  -2.0157   1.1157
 4P2  H151  H  HCH2   0   0.217   6.8667  -0.1813   1.7663
 4P2  H152  H  HCH2   0   0.215   7.3629  -0.0083   0.0984
 4P2  H162  H  HCH2   0   0.227   5.0340   0.5636  -0.5573
 4P2  H161  H  HCH2   0   0.217   4.4800   0.2149   1.0513
 4P2  H171  H  HCH2   0   0.208   5.7403   2.1399   1.9549
 4P2  H172  H  HCH2   0   0.218   6.4682   2.4386   0.3898
 4P2  H182  H  HCH2   0   0.229   4.5970   3.9910   0.8233
 4P2  H181  H  HCH2   0   0.221   4.3061   3.0088  -0.6004
 4P2  H191  H  HCH2   0   0.272   2.7814   1.5410   0.6761
 4P2  H192  H  HCH2   0   0.239   3.1725   2.3887   2.1649
 4P2  H23   H  HCR6   0   0.257   1.8897   6.7616   3.0207
 4P2  H24   H  HCR6   0   0.259   0.1896   8.5452   2.8134
 4P2  H25   H  HCR6   0   0.260  -1.6356   8.3353   1.1496
 4P2  H26   H  HCR6   0   0.258  -1.7676   6.3564  -0.3074
 4P2  H28   H  HCR6   0   0.288  -0.8157   4.1714  -1.0276
 4P2  H6    H  HCH1   0   0.288   0.5743  -3.5996  -1.2444
 4P2  H7    H  HNH1   0   0.401   2.7671  -4.2228  -1.0373
 4P2  H33   H  HCH1   0   0.218  -0.1350  -2.2810   0.6994
 4P2  H341  H  HCH2   0   0.237   2.8197  -1.9248   1.3225
 4P2  H342  H  HCH2   0   0.248   1.6934  -0.5988   1.1514
 4P2  H352  H  HCH2   0   0.235   2.0972  -1.7460   3.5880
 4P2  H351  H  HCH2   0   0.225   0.4695  -1.2969   3.1300
 4P2  H361  H  HCH2   0   0.236   1.4648  -4.0369   3.5308
 4P2  H362  H  HCH2   0   0.225  -0.1694  -3.5202   3.1842
 4P2  H371  H  HCH2   0   0.233   0.2617  -4.6356   1.1134
 4P2  H372  H  HCH2   0   0.231   1.9925  -4.3445   1.2393
 4P2  H31   H  HCH1   0   0.295  -0.1372  -0.1129   0.4146
 4P2  H302  H  HCH2   0   0.275  -1.9927   1.1227  -1.6431
 4P2  H301  H  HCH2   0   0.295  -1.4567   1.7808  -0.0965
 4P2  H2    H  HCH1   0   0.286  -0.2855   2.6412  -2.3988
 4P2  H32   H  HCH2   0   0.270   1.5399   0.7416  -2.8745
 4P2  H31A  H  HCH2   0   0.250  -0.1221   0.5019  -3.4333
 4P2  H41   H  HNH1   0   0.420  -2.2727  -0.4638   1.2890
 4P2  H43   H  HCH1   0   0.277  -2.0171  -3.5939   0.9569
 4P2  H442  H  HCH2   0   0.287  -2.8770  -2.3200   2.8923
 4P2  H441  H  HCH2   0   0.291  -4.5707  -2.9130   2.5691
 4P2  H47   H  H      0   0.256  -4.8515  -4.8146   0.7990
 4P2  H482  H  H      0   0.235  -2.1706  -5.5510  -0.4971
 4P2  H481  H  H      0   0.246  -3.7427  -6.5116  -0.5361
 4P2  H1    H  HNC1   0   0.437  -4.1944   0.1067  -0.3619
 4P2  H53   H  HCH1   0   0.341  -7.8767  -0.8186   0.2748
 4P2  H541  H  HCH2   0   0.289  -7.7243   1.0964   1.8826
 4P2  H542  H  HCH2   0   0.282  -6.6133   1.9916   0.7494
 4P2  H552  H  HCH2   0   0.283  -8.3633   1.9682  -1.0339
 4P2  H551  H  HCH2   0   0.290  -9.5027   1.0640   0.0623

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
 4P2  C24  C23   aromatic  1.370  0.020  1.370
 4P2  C24  C25   aromatic  1.410  0.020  1.410
 4P2  C23  C22   aromatic  1.412  0.020  1.412
 4P2  C25  C26   aromatic  1.370  0.020  1.370
 4P2  C22  N21   aromatic  1.353  0.020  1.353
 4P2  C22  C27   aromatic  1.412  0.020  1.412
 4P2  C17  C18   single    1.529  0.020  1.529
 4P2  C17  C16   single    1.522  0.020  1.522
 4P2  N21  C20   single    1.304  0.020  1.304
 4P2  C18  C19   single    1.534  0.020  1.534
 4P2  C15  C16   single    1.523  0.020  1.523
 4P2  C15  C14   single    1.534  0.020  1.534
 4P2  C26  C27   aromatic  1.412  0.020  1.412
 4P2  C13  C12   single    1.525  0.020  1.525
 4P2  C13  C14   single    1.535  0.020  1.535
 4P2  C27  C28   aromatic  1.412  0.020  1.412
 4P2  C19  C20   single    1.504  0.020  1.504
 4P2  C20  C29   aromatic  1.434  0.020  1.434
 4P2  C12  C11   single    1.528  0.020  1.528
 4P2  C14  C10   single    1.552  0.020  1.552
 4P2  C28  C29   single    1.369  0.020  1.369
 4P2  C29  O1    single    1.345  0.020  1.345
 4P2  C10  C11   single    1.536  0.020  1.536
 4P2  C10  O9    single    1.439  0.020  1.439
 4P2  O1   C2    single    1.420  0.020  1.420
 4P2  O38  C8    double    1.211  0.020  1.211
 4P2  O9   C8    single    1.337  0.020  1.337
 4P2  C8   N7    single    1.349  0.020  1.349
 4P2  C30  C2    single    1.521  0.020  1.521
 4P2  C30  C31   single    1.542  0.020  1.542
 4P2  C2   C3    single    1.514  0.020  1.514
 4P2  O32  C5    double    1.219  0.020  1.219
 4P2  C31  N4    single    1.446  0.020  1.446
 4P2  C31  C39   single    1.521  0.020  1.521
 4P2  N41  C39   single    1.357  0.020  1.357
 4P2  N41  C42   single    1.423  0.020  1.423
 4P2  C5   N4    single    1.355  0.020  1.355
 4P2  C5   C6    single    1.548  0.020  1.548
 4P2  N4   C3    single    1.458  0.020  1.458
 4P2  N7   C6    single    1.449  0.020  1.449
 4P2  C44  C42   single    1.506  0.020  1.506
 4P2  C44  C43   single    1.486  0.020  1.486
 4P2  C39  O40   double    1.213  0.020  1.213
 4P2  O51  S     double    1.452  0.020  1.452
 4P2  C6   C33   single    1.533  0.020  1.533
 4P2  C42  C43   single    1.529  0.020  1.529
 4P2  C42  C45   single    1.494  0.020  1.494
 4P2  N49  S     single    1.682  0.020  1.682
 4P2  N49  C45   single    1.370  0.020  1.370
 4P2  C53  S     single    1.753  0.020  1.753
 4P2  C53  C55   single    1.501  0.020  1.501
 4P2  C53  C54   single    1.495  0.020  1.495
 4P2  C43  C47   single    1.475  0.020  1.475
 4P2  S    O52   double    1.448  0.020  1.448
 4P2  C45  O46   double    1.211  0.020  1.211
 4P2  C55  C54   single    1.490  0.020  1.490
 4P2  C33  C34   single    1.528  0.020  1.528
 4P2  C33  C37   single    1.533  0.020  1.533
 4P2  C47  C48   double    1.329  0.020  1.329
 4P2  C34  C35   single    1.532  0.020  1.532
 4P2  C37  C36   single    1.535  0.020  1.535
 4P2  C35  C36   single    1.548  0.020  1.548
 4P2  C2   H2    single    0.970  0.020  1.090
 4P2  C3   H32   single    0.970  0.020  1.090
 4P2  C3   H31A  single    0.970  0.020  1.090
 4P2  C6   H6    single    0.970  0.020  1.090
 4P2  N7   H7    single    0.860  0.020  1.020
 4P2  C10  H10   single    0.970  0.020  1.090
 4P2  C11  H111  single    0.970  0.020  1.090
 4P2  C11  H112  single    0.970  0.020  1.090
 4P2  C12  H122  single    0.970  0.020  1.090
 4P2  C12  H121  single    0.970  0.020  1.090
 4P2  C13  H132  single    0.970  0.020  1.090
 4P2  C13  H131  single    0.970  0.020  1.090
 4P2  C14  H14   single    0.970  0.020  1.090
 4P2  C15  H151  single    0.970  0.020  1.090
 4P2  C15  H152  single    0.970  0.020  1.090
 4P2  C16  H162  single    0.970  0.020  1.090
 4P2  C16  H161  single    0.970  0.020  1.090
 4P2  C17  H171  single    0.970  0.020  1.090
 4P2  C17  H172  single    0.970  0.020  1.090
 4P2  C18  H182  single    0.970  0.020  1.090
 4P2  C18  H181  single    0.970  0.020  1.090
 4P2  C19  H191  single    0.970  0.020  1.090
 4P2  C19  H192  single    0.970  0.020  1.090
 4P2  C23  H23   single    0.930  0.020  1.080
 4P2  C24  H24   single    0.930  0.020  1.080
 4P2  C25  H25   single    0.930  0.020  1.080
 4P2  C26  H26   single    0.930  0.020  1.080
 4P2  C28  H28   single    0.930  0.020  1.080
 4P2  C30  H302  single    0.970  0.020  1.090
 4P2  C30  H301  single    0.970  0.020  1.090
 4P2  C31  H31   single    0.970  0.020  1.090
 4P2  C33  H33   single    0.970  0.020  1.090
 4P2  C34  H341  single    0.970  0.020  1.090
 4P2  C34  H342  single    0.970  0.020  1.090
 4P2  C35  H352  single    0.970  0.020  1.090
 4P2  C35  H351  single    0.970  0.020  1.090
 4P2  C36  H361  single    0.970  0.020  1.090
 4P2  C36  H362  single    0.970  0.020  1.090
 4P2  C37  H371  single    0.970  0.020  1.090
 4P2  C37  H372  single    0.970  0.020  1.090
 4P2  N41  H41   single    0.860  0.020  1.020
 4P2  C43  H43   single    0.970  0.020  1.090
 4P2  C44  H442  single    0.970  0.020  1.090
 4P2  C44  H441  single    0.970  0.020  1.090
 4P2  C47  H47   single    0.930  0.020  1.080
 4P2  C48  H482  single    0.930  0.020  1.080
 4P2  C48  H481  single    0.930  0.020  1.080
 4P2  N49  H1    single    0.860  0.020  1.020
 4P2  C53  H53   single    0.970  0.020  1.090
 4P2  C54  H541  single    0.970  0.020  1.090
 4P2  C54  H542  single    0.970  0.020  1.090
 4P2  C55  H552  single    0.970  0.020  1.090
 4P2  C55  H551  single    0.970  0.020  1.090

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
 4P2  C2    O1   C29   119.76  3.000
 4P2  N7    C8   O38   123.55  3.000
 4P2  N7    C8   O9    111.92  3.000
 4P2  O38   C8   O9    124.53  3.000
 4P2  C10   O9   C8    117.61  3.000
 4P2  H10   C10  C14   110.90  3.000
 4P2  H10   C10  C11   110.75  3.000
 4P2  C14   C10  C11   106.53  3.000
 4P2  H10   C10  O9    109.02  3.000
 4P2  C11   C10  O9    107.42  3.000
 4P2  C14   C10  O9    112.15  3.000
 4P2  H112  C11  H111  107.18  3.000
 4P2  H112  C11  C12   113.48  3.000
 4P2  H111  C11  C12   109.21  3.000
 4P2  H112  C11  C10   112.23  3.000
 4P2  H111  C11  C10   109.19  3.000
 4P2  C12   C11  C10   105.50  3.000
 4P2  H121  C12  H122  107.08  3.000
 4P2  H121  C12  C13   110.42  3.000
 4P2  H122  C12  C13   113.34  3.000
 4P2  H121  C12  C11   111.13  3.000
 4P2  H122  C12  C11   112.29  3.000
 4P2  C13   C12  C11   102.64  3.000
 4P2  H131  C13  H132  107.25  3.000
 4P2  H131  C13  C14   112.54  3.000
 4P2  H132  C13  C14   109.97  3.000
 4P2  H131  C13  C12   113.71  3.000
 4P2  H132  C13  C12   109.42  3.000
 4P2  C14   C13  C12   103.91  3.000
 4P2  H14   C14  C15   107.41  3.000
 4P2  H14   C14  C13   110.53  3.000
 4P2  C15   C14  C13   111.98  3.000
 4P2  H14   C14  C10   110.01  3.000
 4P2  C13   C14  C10   103.99  3.000
 4P2  C15   C14  C10   112.95  3.000
 4P2  H152  C15  H151  105.85  3.000
 4P2  H152  C15  C16   109.91  3.000
 4P2  H151  C15  C16   109.03  3.000
 4P2  H152  C15  C14   110.57  3.000
 4P2  H151  C15  C14   107.86  3.000
 4P2  C16   C15  C14   113.33  3.000
 4P2  H161  C16  H162  105.33  3.000
 4P2  H161  C16  C17   109.44  3.000
 4P2  H162  C16  C17   108.99  3.000
 4P2  H161  C16  C15   107.98  3.000
 4P2  H162  C16  C15   109.97  3.000
 4P2  C17   C16  C15   114.72  3.000
 4P2  H172  C17  H171  106.21  3.000
 4P2  H172  C17  C18   108.56  3.000
 4P2  H171  C17  C18   109.43  3.000
 4P2  H172  C17  C16   109.81  3.000
 4P2  H171  C17  C16   109.87  3.000
 4P2  C18   C17  C16   112.74  3.000
 4P2  H181  C18  H182  106.61  3.000
 4P2  H181  C18  C19   109.15  3.000
 4P2  H182  C18  C19   108.88  3.000
 4P2  H181  C18  C17   109.45  3.000
 4P2  H182  C18  C17   109.45  3.000
 4P2  C19   C18  C17   113.10  3.000
 4P2  H192  C19  H191  107.25  3.000
 4P2  H192  C19  C20   107.64  3.000
 4P2  H191  C19  C20   110.98  3.000
 4P2  H192  C19  C18   108.80  3.000
 4P2  H191  C19  C18   109.81  3.000
 4P2  C20   C19  C18   112.19  3.000
 4P2  C29   C20  N21   121.57  3.000
 4P2  C29   C20  C19   121.72  3.000
 4P2  N21   C20  C19   116.70  3.000
 4P2  C22   N21  C20   120.58  3.000
 4P2  C27   C22  C23   119.37  3.000
 4P2  C27   C22  N21   121.60  3.000
 4P2  C23   C22  N21   119.04  3.000
 4P2  H23   C23  C24   121.17  3.000
 4P2  H23   C23  C22   118.52  3.000
 4P2  C24   C23  C22   120.31  3.000
 4P2  H24   C24  C25   119.58  3.000
 4P2  H24   C24  C23   120.09  3.000
 4P2  C25   C24  C23   120.33  3.000
 4P2  H25   C25  C26   119.97  3.000
 4P2  H25   C25  C24   119.60  3.000
 4P2  C26   C25  C24   120.43  3.000
 4P2  H26   C26  C27   119.18  3.000
 4P2  H26   C26  C25   120.55  3.000
 4P2  C27   C26  C25   120.27  3.000
 4P2  C28   C27  C26   122.90  3.000
 4P2  C28   C27  C22   117.81  3.000
 4P2  C26   C27  C22   119.29  3.000
 4P2  H28   C28  C29   122.20  3.000
 4P2  H28   C28  C27   118.38  3.000
 4P2  C29   C28  C27   119.41  3.000
 4P2  C28   C29  C20   119.01  3.000
 4P2  C28   C29  O1    125.31  3.000
 4P2  C20   C29  O1    115.67  3.000
 4P2  N4    C5   O32   119.67  3.000
 4P2  N4    C5   C6    123.14  3.000
 4P2  O32   C5   C6    117.17  3.000
 4P2  H6    C6   C33   106.34  3.000
 4P2  H6    C6   N7    105.92  3.000
 4P2  C33   C6   N7    110.93  3.000
 4P2  H6    C6   C5    103.88  3.000
 4P2  C33   C6   C5    121.56  3.000
 4P2  N7    C6   C5    107.01  3.000
 4P2  H7    N7   C6    118.52  3.000
 4P2  H7    N7   C8    119.82  3.000
 4P2  C6    N7   C8    120.97  3.000
 4P2  H33   C33  C37   104.81  3.000
 4P2  H33   C33  C34   107.92  3.000
 4P2  C37   C33  C34   101.30  3.000
 4P2  H33   C33  C6    108.88  3.000
 4P2  C37   C33  C6    113.14  3.000
 4P2  C34   C33  C6    119.64  3.000
 4P2  H342  C34  H341  106.45  3.000
 4P2  H342  C34  C35   113.66  3.000
 4P2  H341  C34  C35   109.41  3.000
 4P2  H342  C34  C33   114.63  3.000
 4P2  H341  C34  C33   109.59  3.000
 4P2  C35   C34  C33   103.04  3.000
 4P2  H351  C35  H352  106.55  3.000
 4P2  H351  C35  C36   110.39  3.000
 4P2  H352  C35  C36   112.46  3.000
 4P2  H351  C35  C34   110.36  3.000
 4P2  H352  C35  C34   111.84  3.000
 4P2  C36   C35  C34   105.30  3.000
 4P2  H362  C36  H361  106.53  3.000
 4P2  H362  C36  C37   110.44  3.000
 4P2  H361  C36  C37   111.60  3.000
 4P2  H362  C36  C35   110.58  3.000
 4P2  H361  C36  C35   112.19  3.000
 4P2  C37   C36  C35   105.57  3.000
 4P2  H372  C37  H371  107.24  3.000
 4P2  H372  C37  C36   110.29  3.000
 4P2  H371  C37  C36   112.91  3.000
 4P2  H372  C37  C33   109.64  3.000
 4P2  H371  C37  C33   113.14  3.000
 4P2  C36   C37  C33   103.61  3.000
 4P2  C3    N4   C31   111.46  3.000
 4P2  C3    N4   C5    117.80  3.000
 4P2  C31   N4   C5    129.61  3.000
 4P2  H31   C31  C30   108.82  3.000
 4P2  H31   C31  C39   109.85  3.000
 4P2  C30   C31  C39   109.88  3.000
 4P2  H31   C31  N4    112.10  3.000
 4P2  C39   C31  N4    112.13  3.000
 4P2  C30   C31  N4    103.87  3.000
 4P2  N41   C39  O40   122.90  3.000
 4P2  O40   C39  C31   123.21  3.000
 4P2  N41   C39  C31   113.89  3.000
 4P2  H301  C30  H302  107.86  3.000
 4P2  H301  C30  C2    114.98  3.000
 4P2  H302  C30  C2    107.94  3.000
 4P2  H301  C30  C31   111.90  3.000
 4P2  H302  C30  C31   111.21  3.000
 4P2  C2    C30  C31   102.89  3.000
 4P2  H2    C2   C3    111.51  3.000
 4P2  H2    C2   C30   113.38  3.000
 4P2  C3    C2   C30   101.71  3.000
 4P2  H2    C2   O1    111.27  3.000
 4P2  C3    C2   O1    107.27  3.000
 4P2  C30   C2   O1    111.16  3.000
 4P2  H31A  C3   H32   108.34  3.000
 4P2  H31A  C3   C2    109.45  3.000
 4P2  H32   C3   C2    112.61  3.000
 4P2  H31A  C3   N4    112.60  3.000
 4P2  H32   C3   N4    110.89  3.000
 4P2  C2    C3   N4    102.94  3.000
 4P2  H41   N41  C42   118.48  3.000
 4P2  H41   N41  C39   119.60  3.000
 4P2  C42   N41  C39   121.51  3.000
 4P2  C45   C42  C44   116.98  3.000
 4P2  C45   C42  C43   119.63  3.000
 4P2  C44   C42  C43    58.62  3.000
 4P2  C45   C42  N41   116.56  3.000
 4P2  C43   C42  N41   115.74  3.000
 4P2  C44   C42  N41   116.78  3.000
 4P2  H43   C43  C47   113.26  3.000
 4P2  H43   C43  C44   115.12  3.000
 4P2  C47   C43  C44   122.90  3.000
 4P2  H43   C43  C42   110.97  3.000
 4P2  C47   C43  C42   124.58  3.000
 4P2  C44   C43  C42    59.90  3.000
 4P2  H441  C44  H442  114.69  3.000
 4P2  H441  C44  C43   118.21  3.000
 4P2  H442  C44  C43   118.87  3.000
 4P2  H441  C44  C42   116.78  3.000
 4P2  H442  C44  C42   116.51  3.000
 4P2  C43   C44  C42    61.48  3.000
 4P2  H47   C47  C48   119.70  3.000
 4P2  H47   C47  C43   117.91  3.000
 4P2  C48   C47  C43   122.34  3.000
 4P2  H481  C48  H482  116.64  3.000
 4P2  H481  C48  C47   121.32  3.000
 4P2  H482  C48  C47   122.04  3.000
 4P2  N49   C45  O46   122.09  3.000
 4P2  O46   C45  C42   123.61  3.000
 4P2  N49   C45  C42   114.28  3.000
 4P2  H1    N49  S     115.36  3.000
 4P2  H1    N49  C45   119.98  3.000
 4P2  S     N49  C45   123.93  3.000
 4P2  C53   S    O52   109.39  3.000
 4P2  O52   S    O51   119.96  3.000
 4P2  C53   S    O51   109.66  3.000
 4P2  O52   S    N49   108.57  3.000
 4P2  C53   S    N49   104.65  3.000
 4P2  O51   S    N49   103.42  3.000
 4P2  H53   C53  C55   119.21  3.000
 4P2  H53   C53  C54   119.76  3.000
 4P2  C55   C53  C54    59.66  3.000
 4P2  H53   C53  S     112.52  3.000
 4P2  C54   C53  S     118.67  3.000
 4P2  C55   C53  S     117.56  3.000
 4P2  H542  C54  H541  114.76  3.000
 4P2  H542  C54  C55   117.71  3.000
 4P2  H541  C54  C55   119.17  3.000
 4P2  H542  C54  C53   118.28  3.000
 4P2  H541  C54  C53   115.88  3.000
 4P2  C55   C54  C53    60.36  3.000
 4P2  H551  C55  H552  114.76  3.000
 4P2  H551  C55  C54   119.21  3.000
 4P2  H552  C55  C54   117.86  3.000
 4P2  H551  C55  C53   115.61  3.000
 4P2  H552  C55  C53   118.57  3.000
 4P2  C54   C55  C53    59.99  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
 4P2  CONST_01  C23   C22  N21  C20   180.00   0.0  0
 4P2  CONST_02  C27   C22  N21  C20     0.00   0.0  0
 4P2  CONST_03  C27   C28  C29  C20     0.00   0.0  0
 4P2  CONST_04  C24   C23  C22  N21   180.00   0.0  0
 4P2  CONST_05  C26   C27  C22  N21   180.00   0.0  0
 4P2  CONST_06  C28   C27  C22  N21     0.00   0.0  0
 4P2  CONST_07  C28   C29  C20  N21     0.00   0.0  0
 4P2  CONST_08  C25   C24  C23  C22     0.00   0.0  0
 4P2  CONST_09  C29   C20  N21  C22     0.00   0.0  0
 4P2  CONST_10  C25   C26  C27  C22     0.00   0.0  0
 4P2  CONST_11  C29   C28  C27  C22     0.00   0.0  0
 4P2  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 4P2  CONST_13  C26   C27  C22  C23     0.00   0.0  0
 4P2  CONST_14  C28   C27  C22  C23   180.00   0.0  0
 4P2  CONST_15  C27   C22  C23  C24     0.00   0.0  0
 4P2  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 4P2  CONST_17  C28   C27  C26  C25   180.00   0.0  0
 4P2  CONST_18  C29   C28  C27  C26   180.00   0.0  0
 4P2  CONST_19  H28   C28  C29  O1      0.00   0.0  0
 4P2  CONST_20  H23   C23  C22  N21     0.00   0.0  0
 4P2  CONST_21  H24   C24  C23  C22   180.00   0.0  0
 4P2  CONST_22  H26   C26  C27  C22   180.00   0.0  0
 4P2  CONST_23  H25   C25  C24  C23   180.00   0.0  0
 4P2  CONST_24  C42   N41  C39  C31   180.00   0.0  0
 4P2  CONST_25  C42   N41  C39  O40     0.00   0.0  0
 4P2  CONST_26  S     N49  C45  C42   180.00   0.0  0
 4P2  CONST_27  H41   N41  C39  C31     0.00   0.0  0
 4P2  CONST_28  H1    N49  C45  C42     0.00   0.0  0
 4P2  CONST_29  S     N49  C45  O46     0.00   0.0  0
 4P2  Var_01    C6    N7   C8   O9    171.41  30.0  1
 4P2  Var_02    C13   C12  C11  C10    34.09  30.0  1
 4P2  Var_03    N7    C8   O9   C10  -169.41  30.0  1
 4P2  Var_04    C14   C13  C12  C11   -42.37  30.0  1
 4P2  Var_05    C17   C16  C15  C14   171.66  30.0  1
 4P2  Var_06    C18   C17  C16  C15   174.46  30.0  1
 4P2  Var_07    C19   C18  C17  C16    56.35  30.0  1
 4P2  Var_08    C20   C19  C18  C17   171.79  30.0  1
 4P2  Var_09    N21   C20  C19  C18   -75.97  30.0  1
 4P2  Var_10    C36   C35  C34  C33    29.94  30.0  1
 4P2  Var_11    C35   C36  C37  C33   -24.23  30.0  1
 4P2  Var_12    C37   C36  C35  C34    -3.47  30.0  1
 4P2  Var_13    C43   C44  C42  N41  -105.20  30.0  1
 4P2  Var_14    C47   C43  C44  C42  -113.97  30.0  1
 4P2  Var_15    C54   C55  C53  S    -108.76  30.0  1
 4P2  Var_16    H541  C54  C55  C53  -104.92  30.0  1
 4P2  Var_17    C44   C42  N41  C39   131.58  30.0  3
 4P2  Var_18    C48   C47  C43  C42   126.24  30.0  3
 4P2  Var_19    N49   C45  C42  C43  -154.85  30.0  3
 4P2  Var_20    C55   C53  S    N49   143.84  30.0  2
 4P2  Var_21    C53   S    N49  C45    64.30  30.0  3
 4P2  Var_22    H482  C48  C47  C43    -2.15   0.0  2

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
 4P2  chir_01  C10  C14  C11  O9   negativ
 4P2  chir_02  C14  C10  C13  C15  negativ
 4P2  chir_03  C6   N7   C33  C5   negativ
 4P2  chir_04  C33  C37  C34  C6   negativ
 4P2  chir_05  N4   C31  C5   C3   negativ
 4P2  chir_06  C31  N4   C30  C39  negativ
 4P2  chir_07  C2   O1   C30  C3   positiv
 4P2  chir_08  C42  C44  C43  C45  both
 4P2  chir_09  C43  C47  C42  C44  both
 4P2  chir_10  C53  S    C55  C54  both

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
 4P2  plan-1  C43   0.020
 4P2  plan-1  C47   0.020
 4P2  plan-1  C48   0.020
 4P2  plan-1  H47   0.020
 4P2  plan-1  H482  0.020
 4P2  plan-1  H481  0.020
 4P2  plan-2  C5    0.020
 4P2  plan-2  C6    0.020
 4P2  plan-2  O32   0.020
 4P2  plan-2  N4    0.020
 4P2  plan-2  C31   0.020
 4P2  plan-2  C3    0.020
 4P2  plan-3  O1    0.020
 4P2  plan-3  C19   0.020
 4P2  plan-3  C20   0.020
 4P2  plan-3  N21   0.020
 4P2  plan-3  C22   0.020
 4P2  plan-3  C23   0.020
 4P2  plan-3  C24   0.020
 4P2  plan-3  C25   0.020
 4P2  plan-3  C26   0.020
 4P2  plan-3  C27   0.020
 4P2  plan-3  C28   0.020
 4P2  plan-3  C29   0.020
 4P2  plan-3  H23   0.020
 4P2  plan-3  H24   0.020
 4P2  plan-3  H25   0.020
 4P2  plan-3  H26   0.020
 4P2  plan-3  H28   0.020
 4P2  plan-4  C42   0.020
 4P2  plan-4  C45   0.020
 4P2  plan-4  O46   0.020
 4P2  plan-4  N49   0.020
 4P2  plan-4  S     0.020
 4P2  plan-4  H1    0.020
 4P2  plan-5  C31   0.020
 4P2  plan-5  C39   0.020
 4P2  plan-5  O40   0.020
 4P2  plan-5  N41   0.020
 4P2  plan-5  C42   0.020
 4P2  plan-5  H41   0.020
 4P2  plan-6  C8    0.020
 4P2  plan-6  O9    0.020
 4P2  plan-6  O38   0.020
 4P2  plan-6  N7    0.020

