# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 08:59:14 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCC[S]4(=O)=O
#
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
 P2F  P2F  5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  101  49  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P2F
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
 P2F  O3    O  O     0  -0.474    0.5935  -2.8281  -0.1128
 P2F  C15   C  C     0   0.527    0.6642  -1.6314   0.1165
 P2F  C25   C  CR6   0  -0.009    1.9448  -0.8816  -0.0787
 P2F  C24   C  CR16  0  -0.308    2.3397   0.1047   0.8171
 P2F  C26   C  CR16  0  -0.304    2.7611  -1.1964  -1.1564
 P2F  C27   C  CR6   0   0.357    3.9639  -0.5271  -1.3346
 P2F  N2    N  N     0  -0.702    4.7688  -0.9034  -2.4440
 P2F  C30   C  CH2   0  -0.316    5.6662  -2.0619  -2.2775
 P2F  C31   C  CH2   0  -0.440    5.9414  -2.7281  -3.6155
 P2F  C32   C  CH2   0  -0.474    6.5403  -1.7770  -4.6447
 P2F  C29   C  CH2   0  -0.592    5.6392  -0.5755  -4.9064
 P2F  S1    S  S     0   1.351    5.3628   0.3289  -3.3986
 P2F  O4    O  OS    0  -0.658    4.2937   1.3037  -3.5486
 P2F  O5    O  OS    0  -0.668    6.6563   0.8022  -2.9116
 P2F  C22   C  CR16  0  -0.312    4.3660   0.4428  -0.4233
 P2F  C23   C  CR6   0  -0.042    3.5408   0.7779   0.6425
 P2F  C28   C  C     0   0.521    4.0341   1.7790   1.6444
 P2F  N3    N  NT    0  -0.449    3.2359   2.8209   1.9488
 P2F  C33   C  CH2   0  -0.305    3.7036   3.7819   2.9395
 P2F  C34   C  CH2   0  -0.431    4.6347   4.8421   2.3620
 P2F  C35   C  CH3   0  -0.667    5.0525   5.8482   3.4251
 P2F  C36   C  CH2   0  -0.310    2.0555   3.2076   1.1882
 P2F  C37   C  CH2   0  -0.441    0.7470   3.0654   1.9576
 P2F  C38   C  CH3   0  -0.670   -0.4482   3.4205   1.0855
 P2F  O6    O  O     0  -0.488    5.1333   1.6098   2.1566
 P2F  N1    N  NH1   0  -0.638   -0.3624  -0.8780   0.5460
 P2F  C11   C  CH1   0  -0.093   -1.6465  -1.3925   0.9667
 P2F  C14   C  CH2   0  -0.557   -1.8057  -1.2336   2.4888
 P2F  C19   C  CR6   0   0.156   -0.6052  -1.7436   3.2350
 P2F  C20   C  CR16  0  -0.335    0.2779  -0.8599   3.8482
 P2F  C21   C  CR16  0  -0.239    1.4172  -1.3199   4.4963
 P2F  C16   C  CR16  0  -0.271    1.6855  -2.6805   4.5431
 P2F  C17   C  CR16  0  -0.242    0.8062  -3.5736   3.9427
 P2F  C18   C  CR16  0  -0.286   -0.3278  -3.1076   3.2935
 P2F  C10   C  CH1   0   0.007   -2.7537  -0.7017   0.1584
 P2F  O2    O  OH1   0  -0.662   -2.6552   0.7083   0.2463
 P2F  C9    C  CH2   0  -0.294   -4.1435  -1.2001   0.5293
 P2F  N4    N  NH1   0  -0.614   -5.1120  -0.7064  -0.4266
 P2F  C7    C  CT    0   0.059   -6.5112  -1.0857  -0.2300
 P2F  C12   C  CH3   0  -0.651   -6.6399  -2.6134  -0.2759
 P2F  C13   C  CH3   0  -0.666   -7.0587  -0.5725   1.1101
 P2F  C3    C  CR6   0   0.137   -7.3098  -0.5214  -1.4069
 P2F  C2    C  CR16  0  -0.335   -6.6859  -0.2102  -2.6178
 P2F  C1    C  CR16  0  -0.223   -7.4336   0.2571  -3.6858
 P2F  C6    C  CR16  0  -0.400   -8.8098   0.4226  -3.5929
 P2F  C5    C  CR6   0   0.404   -9.4401   0.1035  -2.3939
 P2F  C4    C  CR16  0  -0.416   -8.6872  -0.3635  -1.3158
 P2F  O1    O  O2    0  -0.475  -10.7677   0.2138  -2.1797
 P2F  C8    C  CH3   0  -0.435  -11.5836   0.6850  -3.2321
 P2F  H1    H  HNH1  0   0.388   -0.2494   0.1236   0.5722
 P2F  H24   H  HCR6  0   0.269    1.7295   0.3132   1.6860
 P2F  H26   H  HCR6  0   0.276    2.4638  -1.9538  -1.8705
 P2F  H22   H  HCR6  0   0.275    5.3225   0.9365  -0.5379
 P2F  H301  H  HCH2  0   0.254    6.5956  -1.7664  -1.7787
 P2F  H302  H  HCH2  0   0.284    5.1528  -2.7606  -1.6185
 P2F  H311  H  HCH2  0   0.261    6.6236  -3.5628  -3.4495
 P2F  H312  H  HCH2  0   0.243    5.0081  -3.1463  -4.0012
 P2F  H321  H  HCH2  0   0.254    7.5255  -1.4342  -4.3222
 P2F  H322  H  HCH2  0   0.278    6.6847  -2.2947  -5.5936
 P2F  H291  H  HCH2  0   0.320    6.0894   0.1335  -5.6034
 P2F  H292  H  HCH2  0   0.303    4.6589  -0.8693  -5.2833
 P2F  H331  H  HCH2  0   0.247    2.8264   4.2638   3.3751
 P2F  H332  H  HCH2  0   0.251    4.1982   3.2462   3.7502
 P2F  H361  H  HCH2  0   0.262    2.1776   4.2506   0.8805
 P2F  H362  H  HCH2  0   0.262    2.0129   2.6296   0.2662
 P2F  H341  H  HCH2  0   0.231    5.5176   4.3603   1.9376
 P2F  H342  H  HCH2  0   0.225    4.1345   5.3632   1.5406
 P2F  H351  H  HCH3  0   0.223    5.6013   5.3643   4.2348
 P2F  H352  H  HCH3  0   0.234    5.6975   6.6199   3.0051
 P2F  H353  H  HCH3  0   0.221    4.1848   6.3443   3.8636
 P2F  H371  H  HCH2  0   0.206    0.6420   2.0442   2.3363
 P2F  H372  H  HCH2  0   0.242    0.7588   3.7111   2.8386
 P2F  H381  H  HCH3  0   0.238   -1.3758   3.3752   1.6552
 P2F  H382  H  HCH3  0   0.230   -0.3577   4.4311   0.6843
 P2F  H383  H  HCH3  0   0.223   -0.5455   2.7373   0.2408
 P2F  H11   H  HCH1  0   0.273   -1.6697  -2.4545   0.7171
 P2F  H141  H  HCH2  0   0.241   -1.9610  -0.1804   2.7435
 P2F  H142  H  HCH2  0   0.273   -2.7038  -1.7676   2.8078
 P2F  H10   H  HCH1  0   0.249   -2.5814  -0.9402  -0.8951
 P2F  H20   H  HCR6  0   0.253    0.0672   0.2040   3.8263
 P2F  H18   H  HCR6  0   0.246   -1.0052  -3.8139   2.8272
 P2F  H21   H  HCR6  0   0.253    2.0918  -0.6152   4.9657
 P2F  H16   H  HCR6  0   0.254    2.5723  -3.0445   5.0456
 P2F  H17   H  HCR6  0   0.253    1.0064  -4.6369   3.9796
 P2F  H2    H  HOH1  0   0.450   -2.9974   0.9980   1.0993
 P2F  H91C  H  HCH2  0   0.243   -4.1273  -2.2922   0.5043
 P2F  H92C  H  HCH2  0   0.207   -4.3635  -0.9173   1.5703
 P2F  H4    H  HNH1  0   0.341   -5.0535   0.3053  -0.4577
 P2F  H121  H  HCH3  0   0.232   -6.1620  -3.0845   0.5852
 P2F  H122  H  HCH3  0   0.239   -7.6899  -2.9064  -0.2634
 P2F  H123  H  HCH3  0   0.234   -6.1861  -3.0127  -1.1841
 P2F  H131  H  HCH3  0   0.231   -7.0084   0.5167   1.1644
 P2F  H132  H  HCH3  0   0.233   -8.0922  -0.8711   1.2807
 P2F  H133  H  HCH3  0   0.236   -6.4789  -0.9815   1.9385
 P2F  HA    H  HCR6  0   0.247   -5.6178  -0.3365  -2.7198
 P2F  HB    H  HCR6  0   0.248   -9.2151  -0.6056  -0.4019
 P2F  HC    H  HCR6  0   0.253   -6.9394   0.5014  -4.6179
 P2F  H6    H  HCR6  0   0.274   -9.3587   0.7922  -4.4479
 P2F  H81C  H  HCH3  0   0.226  -11.3127   1.6986  -3.5393
 P2F  H82C  H  HCH3  0   0.226  -11.5426   0.0310  -4.1075
 P2F  H83C  H  HCH3  0   0.258  -12.6026   0.6964  -2.8529

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
 P2F  O3   C15   double    1.221  0.020  1.221
 P2F  C15  C25   single    1.497  0.020  1.497
 P2F  C15  N1    single    1.344  0.020  1.344
 P2F  C25  C24   aromatic  1.390  0.020  1.390
 P2F  C25  C26   aromatic  1.388  0.020  1.388
 P2F  C24  C23   aromatic  1.388  0.020  1.388
 P2F  C26  C27   aromatic  1.388  0.020  1.388
 P2F  C27  N2    single    1.421  0.020  1.421
 P2F  C27  C22   aromatic  1.390  0.020  1.390
 P2F  N2   C30   single    1.475  0.020  1.475
 P2F  N2   S1    single    1.668  0.020  1.668
 P2F  C30  C31   single    1.520  0.020  1.520
 P2F  C31  C32   single    1.524  0.020  1.524
 P2F  C32  C29   single    1.525  0.020  1.525
 P2F  C29  S1    single    1.780  0.020  1.780
 P2F  S1   O4    double    1.455  0.020  1.455
 P2F  S1   O5    double    1.461  0.020  1.461
 P2F  C22  C23   aromatic  1.389  0.020  1.389
 P2F  C23  C28   single    1.500  0.020  1.500
 P2F  C28  N3    single    1.347  0.020  1.347
 P2F  C28  O6    double    1.224  0.020  1.224
 P2F  N3   C33   single    1.457  0.020  1.457
 P2F  N3   C36   single    1.456  0.020  1.456
 P2F  C33  C34   single    1.525  0.020  1.525
 P2F  C34  C35   single    1.522  0.020  1.522
 P2F  C36  C37   single    1.525  0.020  1.525
 P2F  C37  C38   single    1.522  0.020  1.522
 P2F  N1   C11   single    1.446  0.020  1.446
 P2F  C11  C14   single    1.539  0.020  1.539
 P2F  C11  C10   single    1.535  0.020  1.535
 P2F  C14  C19   single    1.503  0.020  1.503
 P2F  C19  C20   aromatic  1.392  0.020  1.392
 P2F  C19  C18   aromatic  1.393  0.020  1.393
 P2F  C20  C21   aromatic  1.389  0.020  1.389
 P2F  C21  C16   aromatic  1.388  0.020  1.388
 P2F  C16  C17   aromatic  1.390  0.020  1.390
 P2F  C17  C18   aromatic  1.387  0.020  1.387
 P2F  C10  O2    single    1.416  0.020  1.416
 P2F  C10  C9    single    1.522  0.020  1.522
 P2F  C9   N4    single    1.448  0.020  1.448
 P2F  N4   C7    single    1.463  0.020  1.463
 P2F  C7   C12   single    1.534  0.020  1.534
 P2F  C7   C13   single    1.536  0.020  1.536
 P2F  C7   C3    single    1.530  0.020  1.530
 P2F  C3   C2    aromatic  1.397  0.020  1.397
 P2F  C3   C4    aromatic  1.389  0.020  1.389
 P2F  C2   C1    aromatic  1.385  0.020  1.385
 P2F  C1   C6    aromatic  1.389  0.020  1.389
 P2F  C6   C5    aromatic  1.392  0.020  1.392
 P2F  C5   C4    aromatic  1.395  0.020  1.395
 P2F  C5   O1    single    1.349  0.020  1.349
 P2F  O1   C8    single    1.413  0.020  1.413
 P2F  N1   H1    single    0.860  0.020  1.020
 P2F  C24  H24   single    0.930  0.020  1.080
 P2F  C26  H26   single    0.930  0.020  1.080
 P2F  C22  H22   single    0.930  0.020  1.080
 P2F  C30  H301  single    0.970  0.020  1.090
 P2F  C30  H302  single    0.970  0.020  1.090
 P2F  C31  H311  single    0.970  0.020  1.090
 P2F  C31  H312  single    0.970  0.020  1.090
 P2F  C32  H321  single    0.970  0.020  1.090
 P2F  C32  H322  single    0.970  0.020  1.090
 P2F  C29  H291  single    0.970  0.020  1.090
 P2F  C29  H292  single    0.970  0.020  1.090
 P2F  C33  H331  single    0.970  0.020  1.090
 P2F  C33  H332  single    0.970  0.020  1.090
 P2F  C36  H361  single    0.970  0.020  1.090
 P2F  C36  H362  single    0.970  0.020  1.090
 P2F  C34  H341  single    0.970  0.020  1.090
 P2F  C34  H342  single    0.970  0.020  1.090
 P2F  C35  H351  single    0.970  0.020  1.090
 P2F  C35  H352  single    0.970  0.020  1.090
 P2F  C35  H353  single    0.970  0.020  1.090
 P2F  C37  H371  single    0.970  0.020  1.090
 P2F  C37  H372  single    0.970  0.020  1.090
 P2F  C38  H381  single    0.970  0.020  1.090
 P2F  C38  H382  single    0.970  0.020  1.090
 P2F  C38  H383  single    0.970  0.020  1.090
 P2F  C11  H11   single    0.970  0.020  1.090
 P2F  C14  H141  single    0.970  0.020  1.090
 P2F  C14  H142  single    0.970  0.020  1.090
 P2F  C10  H10   single    0.970  0.020  1.090
 P2F  C20  H20   single    0.930  0.020  1.080
 P2F  C18  H18   single    0.930  0.020  1.080
 P2F  C21  H21   single    0.930  0.020  1.080
 P2F  C16  H16   single    0.930  0.020  1.080
 P2F  C17  H17   single    0.930  0.020  1.080
 P2F  O2   H2    single    0.850  0.020  0.980
 P2F  C9   H91C  single    0.970  0.020  1.090
 P2F  C9   H92C  single    0.970  0.020  1.090
 P2F  N4   H4    single    0.890  0.020  1.040
 P2F  C12  H121  single    0.970  0.020  1.090
 P2F  C12  H122  single    0.970  0.020  1.090
 P2F  C12  H123  single    0.970  0.020  1.090
 P2F  C13  H131  single    0.970  0.020  1.090
 P2F  C13  H132  single    0.970  0.020  1.090
 P2F  C13  H133  single    0.970  0.020  1.090
 P2F  C2   HA    single    0.930  0.020  1.080
 P2F  C4   HB    single    0.930  0.020  1.080
 P2F  C1   HC    single    0.930  0.020  1.080
 P2F  C6   H6    single    0.930  0.020  1.080
 P2F  C8   H81C  single    0.970  0.020  1.090
 P2F  C8   H82C  single    0.970  0.020  1.090
 P2F  C8   H83C  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
 P2F  N1    C15  C25   114.48  3.000
 P2F  N1    C15  O3    124.43  3.000
 P2F  C25   C15  O3    121.08  3.000
 P2F  C26   C25  C24   119.62  3.000
 P2F  C26   C25  C15   119.40  3.000
 P2F  C24   C25  C15   120.97  3.000
 P2F  H24   C24  C23   119.71  3.000
 P2F  H24   C24  C25   119.61  3.000
 P2F  C23   C24  C25   120.60  3.000
 P2F  H26   C26  C27   119.38  3.000
 P2F  H26   C26  C25   120.61  3.000
 P2F  C27   C26  C25   120.00  3.000
 P2F  C22   C27  N2    122.18  3.000
 P2F  C22   C27  C26   120.19  3.000
 P2F  N2    C27  C26   117.60  3.000
 P2F  S1    N2   C30   115.35  3.000
 P2F  S1    N2   C27   116.92  3.000
 P2F  C30   N2   C27   117.67  3.000
 P2F  H302  C30  H301  107.31  3.000
 P2F  H302  C30  C31   109.69  3.000
 P2F  H301  C30  C31   111.44  3.000
 P2F  H302  C30  N2    106.58  3.000
 P2F  H301  C30  N2    110.84  3.000
 P2F  C31   C30  N2    110.80  3.000
 P2F  H312  C31  H311  107.15  3.000
 P2F  H312  C31  C32   109.63  3.000
 P2F  H311  C31  C32   109.55  3.000
 P2F  H312  C31  C30   108.89  3.000
 P2F  H311  C31  C30   108.35  3.000
 P2F  C32   C31  C30   113.09  3.000
 P2F  H322  C32  H321  106.65  3.000
 P2F  H322  C32  C29   107.64  3.000
 P2F  H321  C32  C29   109.67  3.000
 P2F  H322  C32  C31   110.09  3.000
 P2F  H321  C32  C31   110.55  3.000
 P2F  C29   C32  C31   112.06  3.000
 P2F  H292  C29  H291  108.97  3.000
 P2F  H292  C29  S1    106.86  3.000
 P2F  H291  C29  S1    105.96  3.000
 P2F  H292  C29  C32   112.22  3.000
 P2F  H291  C29  C32   112.20  3.000
 P2F  S1    C29  C32   110.30  3.000
 P2F  O5    S1   O4    117.91  3.000
 P2F  O5    S1   C29   108.03  3.000
 P2F  O4    S1   C29   111.55  3.000
 P2F  O5    S1   N2    111.34  3.000
 P2F  O4    S1   N2    107.00  3.000
 P2F  C29   S1   N2     99.48  3.000
 P2F  H22   C22  C23   119.75  3.000
 P2F  H22   C22  C27   120.29  3.000
 P2F  C23   C22  C27   119.96  3.000
 P2F  C28   C23  C22   118.57  3.000
 P2F  C28   C23  C24   121.63  3.000
 P2F  C22   C23  C24   119.58  3.000
 P2F  O6    C28  N3    122.97  3.000
 P2F  O6    C28  C23   118.84  3.000
 P2F  N3    C28  C23   118.18  3.000
 P2F  C36   N3   C33   116.11  3.000
 P2F  C36   N3   C28   124.57  3.000
 P2F  C33   N3   C28   118.25  3.000
 P2F  H332  C33  H331  106.55  3.000
 P2F  H332  C33  C34   110.26  3.000
 P2F  H331  C33  C34   109.57  3.000
 P2F  H332  C33  N3    109.09  3.000
 P2F  H331  C33  N3    107.72  3.000
 P2F  C34   C33  N3    113.40  3.000
 P2F  H342  C34  H341  106.74  3.000
 P2F  H342  C34  C35   109.58  3.000
 P2F  H341  C34  C35   109.96  3.000
 P2F  H342  C34  C33   109.66  3.000
 P2F  H341  C34  C33   109.53  3.000
 P2F  C35   C34  C33   111.27  3.000
 P2F  H353  C35  H352  107.67  3.000
 P2F  H353  C35  H351  107.65  3.000
 P2F  H352  C35  H351  107.60  3.000
 P2F  H353  C35  C34   111.27  3.000
 P2F  H352  C35  C34   111.18  3.000
 P2F  H351  C35  C34   111.29  3.000
 P2F  H362  C36  H361  105.80  3.000
 P2F  H362  C36  C37   110.13  3.000
 P2F  H361  C36  C37   109.06  3.000
 P2F  H362  C36  N3    109.45  3.000
 P2F  H361  C36  N3    108.03  3.000
 P2F  C37   C36  N3    114.03  3.000
 P2F  H372  C37  H371  105.88  3.000
 P2F  H372  C37  C38   109.44  3.000
 P2F  H371  C37  C38   109.93  3.000
 P2F  H372  C37  C36   110.04  3.000
 P2F  H371  C37  C36   110.12  3.000
 P2F  C38   C37  C36   111.29  3.000
 P2F  H383  C38  H382  107.63  3.000
 P2F  H383  C38  H381  107.64  3.000
 P2F  H382  C38  H381  107.54  3.000
 P2F  H383  C38  C37   111.58  3.000
 P2F  H382  C38  C37   111.21  3.000
 P2F  H381  C38  C37   111.06  3.000
 P2F  H1    N1   C11   116.45  3.000
 P2F  H1    N1   C15   118.66  3.000
 P2F  C11   N1   C15   124.88  3.000
 P2F  H11   C11  C10   107.59  3.000
 P2F  H11   C11  C14   108.94  3.000
 P2F  C10   C11  C14   113.57  3.000
 P2F  H11   C11  N1    107.38  3.000
 P2F  C10   C11  N1    109.10  3.000
 P2F  C14   C11  N1    110.05  3.000
 P2F  H142  C14  H141  106.60  3.000
 P2F  H142  C14  C19   110.23  3.000
 P2F  H141  C14  C19   108.93  3.000
 P2F  H142  C14  C11   108.87  3.000
 P2F  H141  C14  C11   110.13  3.000
 P2F  C19   C14  C11   111.94  3.000
 P2F  C18   C19  C20   118.48  3.000
 P2F  C18   C19  C14   120.81  3.000
 P2F  C20   C19  C14   120.68  3.000
 P2F  H20   C20  C21   119.57  3.000
 P2F  H20   C20  C19   119.38  3.000
 P2F  C21   C20  C19   121.05  3.000
 P2F  H21   C21  C16   120.20  3.000
 P2F  H21   C21  C20   119.86  3.000
 P2F  C16   C21  C20   119.94  3.000
 P2F  H16   C16  C17   120.19  3.000
 P2F  H16   C16  C21   120.26  3.000
 P2F  C17   C16  C21   119.55  3.000
 P2F  H17   C17  C18   119.81  3.000
 P2F  H17   C17  C16   119.96  3.000
 P2F  C18   C17  C16   120.23  3.000
 P2F  H18   C18  C17   119.55  3.000
 P2F  H18   C18  C19   119.70  3.000
 P2F  C17   C18  C19   120.75  3.000
 P2F  H10   C10  C9    107.88  3.000
 P2F  H10   C10  O2    105.42  3.000
 P2F  C9    C10  O2    111.98  3.000
 P2F  H10   C10  C11   107.18  3.000
 P2F  C9    C10  C11   112.51  3.000
 P2F  O2    C10  C11   111.42  3.000
 P2F  H2    O2   C10   109.25  3.000
 P2F  H92C  C9   H91C  106.34  3.000
 P2F  H92C  C9   N4    113.77  3.000
 P2F  H91C  C9   N4    109.62  3.000
 P2F  H92C  C9   C10   109.18  3.000
 P2F  H91C  C9   C10   107.95  3.000
 P2F  N4    C9   C10   109.77  3.000
 P2F  H4    N4   C7    108.54  3.000
 P2F  H4    N4   C9    108.78  3.000
 P2F  C7    N4   C9    117.56  3.000
 P2F  C3    C7   C13   111.22  3.000
 P2F  C3    C7   C12   107.49  3.000
 P2F  C13   C7   C12   109.21  3.000
 P2F  C3    C7   N4    107.47  3.000
 P2F  C13   C7   N4    111.81  3.000
 P2F  C12   C7   N4    109.54  3.000
 P2F  H123  C12  H122  108.17  3.000
 P2F  H123  C12  H121  108.46  3.000
 P2F  H122  C12  H121  107.26  3.000
 P2F  H123  C12  C7    110.77  3.000
 P2F  H122  C12  C7    110.37  3.000
 P2F  H121  C12  C7    111.68  3.000
 P2F  H133  C13  H132  106.42  3.000
 P2F  H133  C13  H131  108.18  3.000
 P2F  H132  C13  H131  108.03  3.000
 P2F  H133  C13  C7    110.36  3.000
 P2F  H132  C13  C7    112.54  3.000
 P2F  H131  C13  C7    111.12  3.000
 P2F  C4    C3   C2    118.31  3.000
 P2F  C4    C3   C7    120.59  3.000
 P2F  C2    C3   C7    121.04  3.000
 P2F  HA    C2   C1    120.02  3.000
 P2F  HA    C2   C3    119.82  3.000
 P2F  C1    C2   C3    120.16  3.000
 P2F  HC    C1   C6    118.87  3.000
 P2F  HC    C1   C2    119.57  3.000
 P2F  C6    C1   C2    121.56  3.000
 P2F  H6    C6   C5    121.99  3.000
 P2F  H6    C6   C1    119.39  3.000
 P2F  C5    C6   C1    118.62  3.000
 P2F  O1    C5   C4    115.82  3.000
 P2F  O1    C5   C6    124.31  3.000
 P2F  C4    C5   C6    119.87  3.000
 P2F  HB    C4   C5    117.64  3.000
 P2F  HB    C4   C3    120.88  3.000
 P2F  C5    C4   C3    121.48  3.000
 P2F  C8    O1   C5    118.51  3.000
 P2F  H83C  C8   H82C  108.70  3.000
 P2F  H83C  C8   H81C  108.69  3.000
 P2F  H82C  C8   H81C  108.68  3.000
 P2F  H83C  C8   O1    106.56  3.000
 P2F  H82C  C8   O1    112.05  3.000
 P2F  H81C  C8   O1    112.06  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
 P2F  CONST_01  C22   C23  C24  C25     0.00   0.0  0
 P2F  CONST_02  C22   C27  C26  C25     0.00   0.0  0
 P2F  CONST_03  C27   C26  C25  C24     0.00   0.0  0
 P2F  CONST_04  C27   C22  C23  C24     0.00   0.0  0
 P2F  CONST_05  C23   C24  C25  C26     0.00   0.0  0
 P2F  CONST_06  C23   C22  C27  C26     0.00   0.0  0
 P2F  CONST_07  C16   C21  C20  C19     0.00   0.0  0
 P2F  CONST_08  C16   C17  C18  C19     0.00   0.0  0
 P2F  CONST_09  C17   C18  C19  C20     0.00   0.0  0
 P2F  CONST_10  C17   C16  C21  C20     0.00   0.0  0
 P2F  CONST_11  C18   C19  C20  C21     0.00   0.0  0
 P2F  CONST_12  C18   C17  C16  C21     0.00   0.0  0
 P2F  CONST_13  C6    C1   C2   C3      0.00   0.0  0
 P2F  CONST_14  C6    C5   C4   C3      0.00   0.0  0
 P2F  CONST_15  C5    C4   C3   C2      0.00   0.0  0
 P2F  CONST_16  C5    C6   C1   C2      0.00   0.0  0
 P2F  CONST_17  C4    C3   C2   C1      0.00   0.0  0
 P2F  CONST_18  C4    C5   C6   C1      0.00   0.0  0
 P2F  CONST_19  N2    C27  C26  C25   180.00   0.0  0
 P2F  CONST_20  C23   C22  C27  N2    180.00   0.0  0
 P2F  CONST_21  C23   C24  C25  C15   180.00   0.0  0
 P2F  CONST_22  C27   C26  C25  C15   180.00   0.0  0
 P2F  CONST_23  C28   C23  C24  C25   180.00   0.0  0
 P2F  CONST_24  C28   C23  C22  C27   180.00   0.0  0
 P2F  CONST_25  C21   C20  C19  C14   180.00   0.0  0
 P2F  CONST_26  C17   C18  C19  C14   180.00   0.0  0
 P2F  CONST_27  C1    C2   C3   C7    180.00   0.0  0
 P2F  CONST_28  C5    C4   C3   C7    180.00   0.0  0
 P2F  CONST_29  O1    C5   C4   C3    180.00   0.0  0
 P2F  CONST_30  O1    C5   C6   C1    180.00   0.0  0
 P2F  CONST_31  H26   C26  C25  C24   180.00   0.0  0
 P2F  CONST_32  H22   C22  C23  C24   180.00   0.0  0
 P2F  CONST_33  H24   C24  C25  C26   180.00   0.0  0
 P2F  CONST_34  H21   C21  C20  C19   180.00   0.0  0
 P2F  CONST_35  H17   C17  C18  C19   180.00   0.0  0
 P2F  CONST_36  H18   C18  C19  C20   180.00   0.0  0
 P2F  CONST_37  H16   C16  C21  C20   180.00   0.0  0
 P2F  CONST_38  H20   C20  C21  C16   180.00   0.0  0
 P2F  CONST_39  HC    C1   C2   C3    180.00   0.0  0
 P2F  CONST_40  HB    C4   C3   C2    180.00   0.0  0
 P2F  CONST_41  H6    C6   C1   C2    180.00   0.0  0
 P2F  CONST_42  HA    C2   C1   C6    180.00   0.0  0
 P2F  CONST_43  C11   N1   C15  C25   180.00   0.0  0
 P2F  CONST_44  C33   N3   C28  C23   180.00   0.0  0
 P2F  CONST_45  C36   N3   C28  C23     0.00   0.0  0
 P2F  CONST_46  H1    N1   C15  C25     0.00   0.0  0
 P2F  CONST_47  C11   N1   C15  O3      0.00   0.0  0
 P2F  CONST_48  O6    C28  N3   C33     0.00   0.0  0
 P2F  CONST_49  O6    C28  N3   C36   180.00   0.0  0
 P2F  Var_01    C30   N2   C27  C26   -84.07  30.0  2
 P2F  Var_02    C31   C30  N2   C27   153.48  30.0  1
 P2F  Var_03    C29   S1   N2   C27  -156.93  30.0  1
 P2F  Var_04    C32   C31  C30  N2     57.14  30.0  1
 P2F  Var_05    C32   C29  S1   N2    -55.26  30.0  1
 P2F  Var_06    C29   C32  C31  C30   -58.25  30.0  1
 P2F  Var_07    S1    C29  C32  C31    59.11  30.0  1
 P2F  Var_08    C24   C25  C15  O3   -140.65  30.0  2
 P2F  Var_09    N3    C28  C23  C24   -56.55  30.0  2
 P2F  Var_10    C20   C19  C14  C11   107.90  30.0  2
 P2F  Var_11    C2    C3   C7   N4     22.32  30.0  2
 P2F  Var_12    C3    C7   N4   C9   -176.42  30.0  3
 P2F  Var_13    H121  C12  C7   C3   -175.27  30.0  3
 P2F  Var_14    H131  C13  C7   C3    -59.91  30.0  3
 P2F  Var_15    H81C  C8   O1   C5    -61.24  30.0  3
 P2F  Var_16    C34   C33  N3   C28    83.06  30.0  3
 P2F  Var_17    C37   C36  N3   C28   115.13  30.0  3
 P2F  Var_18    C35   C34  C33  N3    177.92  30.0  3
 P2F  Var_19    C38   C37  C36  N3   -177.25  30.0  3
 P2F  Var_20    C7    N4   C9   C10  -179.99  30.0  3
 P2F  Var_21    H351  C35  C34  C33    61.52  30.0  3
 P2F  Var_22    H381  C38  C37  C36  -176.61  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
 P2F  chir_01  C11  N1  C14  C10  negativ
 P2F  chir_02  C10  O2  C11  C9   negativ

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
 P2F  plan-1  C15  0.020
 P2F  plan-1  C25  0.020
 P2F  plan-1  C24  0.020
 P2F  plan-1  C26  0.020
 P2F  plan-1  C27  0.020
 P2F  plan-1  N2   0.020
 P2F  plan-1  C22  0.020
 P2F  plan-1  C23  0.020
 P2F  plan-1  C28  0.020
 P2F  plan-1  H24  0.020
 P2F  plan-1  H26  0.020
 P2F  plan-1  H22  0.020
 P2F  plan-2  C14  0.020
 P2F  plan-2  C19  0.020
 P2F  plan-2  C20  0.020
 P2F  plan-2  C21  0.020
 P2F  plan-2  C16  0.020
 P2F  plan-2  C17  0.020
 P2F  plan-2  C18  0.020
 P2F  plan-2  H20  0.020
 P2F  plan-2  H18  0.020
 P2F  plan-2  H21  0.020
 P2F  plan-2  H16  0.020
 P2F  plan-2  H17  0.020
 P2F  plan-3  C7   0.020
 P2F  plan-3  C3   0.020
 P2F  plan-3  C2   0.020
 P2F  plan-3  C1   0.020
 P2F  plan-3  C6   0.020
 P2F  plan-3  C5   0.020
 P2F  plan-3  C4   0.020
 P2F  plan-3  O1   0.020
 P2F  plan-3  HA   0.020
 P2F  plan-3  HB   0.020
 P2F  plan-3  HC   0.020
 P2F  plan-3  H6   0.020
 P2F  plan-4  C23  0.020
 P2F  plan-4  C28  0.020
 P2F  plan-4  N3   0.020
 P2F  plan-4  C33  0.020
 P2F  plan-4  C36  0.020
 P2F  plan-4  O6   0.020
 P2F  plan-5  O3   0.020
 P2F  plan-5  C15  0.020
 P2F  plan-5  C25  0.020
 P2F  plan-5  N1   0.020
 P2F  plan-5  C11  0.020
 P2F  plan-5  H1   0.020
 P2F  plan-6  C27  0.020
 P2F  plan-6  N2   0.020
 P2F  plan-6  C30  0.020
 P2F  plan-6  S1   0.020

