# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 18:26:48 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1
#
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
 FKP  FKP  '(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate'  ligand  89  39  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FKP
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
 FKP  C1    C  CH1   0   0.058  42.2883  -12.5991  52.1964
 FKP  O2    O  OH1   0  -0.697  42.1551  -13.6159  51.1995
 FKP  C2    C  CH2   0  -0.471  42.9075  -13.2225  53.4411
 FKP  C3    C  CH2   0  -0.401  44.3374  -13.6648  53.2074
 FKP  C4    C  CT    0  -0.074  45.2546  -12.5066  52.7948
 FKP  C5    C  CH1   0  -0.203  44.6243  -11.8335  51.5364
 FKP  C6    C  CH1   0   0.016  45.5338  -10.7940  50.8700
 FKP  O3    O  OH1   0  -0.658  45.7864   -9.6882  51.7061
 FKP  C7    C  CH1   0   0.011  44.9624  -10.4025  49.5112
 FKP  O4    O  O2    0  -0.482  45.8137   -9.4064  48.9429
 FKP  C8    C  CT    0   0.244  43.5248   -9.8750  49.5297
 FKP  O1    O  O2    0  -0.519  43.1993   -9.7905  48.1552
 FKP  C9    C  CT    0   0.091  42.6514  -10.9877  50.1906
 FKP  O6    O  OH1   0  -0.674  42.7143  -12.0701  49.2856
 FKP  C10   C  CT    0  -0.096  43.1227  -11.3991  51.6424
 FKP  C11   C  C     0   0.459  41.1798  -10.5766  50.0524
 FKP  O7    O  O     0  -0.391  40.3013  -10.9342  50.8017
 FKP  C12   C  CH2   0  -0.636  40.8284   -9.7234  48.8550
 FKP  C13   C  CT    0   0.219  41.8706   -9.5697  47.7311
 FKP  C14   C  C1    0  -0.167  41.5572  -10.5346  46.6116
 FKP  C15   C  C2    0  -0.521  42.3805  -11.4182  46.0669
 FKP  C16   C  CH3   0  -0.667  41.7664   -8.1541  47.1493
 FKP  C17   C  CH3   0  -0.718  43.4082   -8.4850  50.1610
 FKP  C18   C  CH3   0  -0.676  46.6078  -13.1200  52.4153
 FKP  C19   C  CH3   0  -0.655  45.4974  -11.6008  54.0085
 FKP  C20   C  CH3   0  -0.728  42.8579  -10.2453  52.6343
 FKP  C21   C  C     0   0.574  46.3765   -9.5912  47.7463
 FKP  O5    O  O     0  -0.437  46.2622  -10.5961  47.0934
 FKP  C22   C  CH2   0  -0.561  47.1781   -8.3833  47.3421
 FKP  C23   C  CH2   0  -0.454  48.3530   -8.0981  48.2798
 FKP  C24   C  CH2   0  -0.472  49.4058   -9.2031  48.2828
 FKP  C25   C  CH2   0  -0.265  50.6035   -8.9162  49.1963
 FKP  N1    N  NT    0  -0.414  50.5671   -9.6165  50.4684
 FKP  C26   C  CH2   0  -0.296  49.3930   -9.3128  51.2586
 FKP  C27   C  CH2   0  -0.287  49.4009  -10.0939  52.5587
 FKP  N2    N  NT    0  -0.405  50.5983   -9.8221  53.3229
 FKP  C28   C  CH2   0  -0.284  51.7708  -10.1359  52.5326
 FKP  C29   C  CH2   0  -0.282  51.7673   -9.3491  51.2356
 FKP  C30   C  CH3   0  -0.516  50.5948  -10.5304  54.5813
 FKP  H1    H  HCH1  0   0.253  41.2982  -12.2208  52.4527
 FKP  HO2   H  HOH1  0   0.468  41.4139  -14.1855  51.4298
 FKP  H21   H  HCH2  0   0.231  42.8518  -12.5278  54.2817
 FKP  H22   H  HCH2  0   0.241  42.2878  -14.0753  53.7358
 FKP  H31   H  HCH2  0   0.225  44.7346  -14.1343  54.1124
 FKP  H32   H  HCH2  0   0.218  44.3587  -14.4389  52.4335
 FKP  H5    H  HCH1  0   0.237  44.6265  -12.6522  50.8052
 FKP  H6    H  HCH1  0   0.239  46.4837  -11.2974  50.6423
 FKP  HO3   H  HOH1  0   0.457  46.3143   -9.0488  51.2160
 FKP  H7    H  HCH1  0   0.273  44.9806  -11.2984  48.8908
 FKP  HO6   H  HOH1  0   0.459  42.3913  -12.8514  49.7816
 FKP  H121  H  HCH2  0   0.295  39.8858  -10.0868  48.4404
 FKP  H122  H  HCH2  0   0.289  40.5893   -8.7393  49.2731
 FKP  H14   H  H     0   0.250  40.5538  -10.4256  46.2078
 FKP  H151  H  H     0   0.231  43.3914  -11.5667  46.4189
 FKP  H152  H  H     0   0.229  42.0565  -12.0309  45.2358
 FKP  H161  H  HCH3  0   0.229  40.7694   -7.9749  46.7435
 FKP  H162  H  HCH3  0   0.240  41.9539   -7.4020  47.9170
 FKP  H163  H  HCH3  0   0.238  42.4879   -8.0158  46.3436
 FKP  H171  H  HCH3  0   0.238  42.3746   -8.1653  50.2879
 FKP  H172  H  HCH3  0   0.261  43.8857   -8.4191  51.1294
 FKP  H173  H  HCH3  0   0.254  43.8890   -7.7567  49.5090
 FKP  H181  H  HCH3  0   0.241  47.3740  -12.3644  52.2373
 FKP  H182  H  HCH3  0   0.230  46.9684  -13.7505  53.2308
 FKP  H183  H  HCH3  0   0.223  46.5356  -13.7442  51.5212
 FKP  H191  H  HCH3  0   0.241  46.2340  -10.8293  53.7978
 FKP  H192  H  HCH3  0   0.229  44.6010  -11.1057  54.3750
 FKP  H193  H  HCH3  0   0.214  45.8885  -12.2080  54.8288
 FKP  H201  H  HCH3  0   0.263  43.6968   -9.5689  52.7366
 FKP  H202  H  HCH3  0   0.245  41.9877   -9.6584  52.3459
 FKP  H203  H  HCH3  0   0.247  42.6418  -10.6241  53.6313
 FKP  H221  H  HCH2  0   0.257  47.5409   -8.5409  46.3259
 FKP  H222  H  HCH2  0   0.275  46.5118   -7.5168  47.3225
 FKP  H231  H  HCH2  0   0.245  48.8221   -7.1688  47.9482
 FKP  H232  H  HCH2  0   0.240  47.9851   -7.9011  49.2887
 FKP  H241  H  HCH2  0   0.234  48.9698  -10.1675  48.5626
 FKP  H242  H  HCH2  0   0.242  49.7664   -9.3293  47.2588
 FKP  H251  H  HCH2  0   0.233  51.5224   -9.2248  48.6921
 FKP  H252  H  HCH2  0   0.189  50.6919   -7.8246  49.3454
 FKP  H261  H  HCH2  0   0.187  49.3115   -8.2332  51.4771
 FKP  H262  H  HCH2  0   0.233  48.5003   -9.6006  50.7022
 FKP  H271  H  HCH2  0   0.236  48.5243   -9.8133  53.1478
 FKP  H272  H  HCH2  0   0.188  49.3028  -11.1703  52.3292
 FKP  H281  H  HCH2  0   0.233  52.6676   -9.8808  53.1026
 FKP  H282  H  HCH2  0   0.186  51.8294  -11.2147  52.3027
 FKP  H291  H  HCH2  0   0.233  52.6402   -9.6351  50.6433
 FKP  H292  H  HCH2  0   0.187  51.8720   -8.2740  51.4651
 FKP  H301  H  HCH3  0   0.231  51.4857  -10.2774  55.1582
 FKP  H302  H  HCH3  0   0.231  49.7218  -10.2438  55.1699
 FKP  H303  H  HCH3  0   0.189  50.5720  -11.6251  54.4600

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
 FKP  C1   O2    single  1.430  0.020  1.430
 FKP  C1   C2    single  1.524  0.020  1.524
 FKP  C1   C10   single  1.563  0.020  1.563
 FKP  C1   H1    single  0.970  0.020  1.090
 FKP  O2   HO2   single  0.850  0.020  0.980
 FKP  C2   C3    single  1.515  0.020  1.515
 FKP  C2   H21   single  0.970  0.020  1.090
 FKP  C2   H22   single  0.970  0.020  1.090
 FKP  C3   C4    single  1.534  0.020  1.534
 FKP  C3   H31   single  0.970  0.020  1.090
 FKP  C3   H32   single  0.970  0.020  1.090
 FKP  C4   C5    single  1.560  0.020  1.560
 FKP  C4   C18   single  1.533  0.020  1.533
 FKP  C4   C19   single  1.534  0.020  1.534
 FKP  C5   C6    single  1.534  0.020  1.534
 FKP  C5   C10   single  1.567  0.020  1.567
 FKP  C5   H5    single  0.970  0.020  1.090
 FKP  C6   O3    single  1.409  0.020  1.409
 FKP  C6   C7    single  1.525  0.020  1.525
 FKP  C6   H6    single  0.970  0.020  1.090
 FKP  O3   HO3   single  0.850  0.020  0.980
 FKP  C7   O4    single  1.428  0.020  1.428
 FKP  C7   C8    single  1.531  0.020  1.531
 FKP  C7   H7    single  0.970  0.020  1.090
 FKP  O4   C21   single  1.335  0.020  1.335
 FKP  C8   O1    single  1.415  0.020  1.415
 FKP  C8   C9    single  1.561  0.020  1.561
 FKP  C8   C17   single  1.531  0.020  1.531
 FKP  O1   C13   single  1.412  0.020  1.412
 FKP  C9   O6    single  1.412  0.020  1.412
 FKP  C9   C10   single  1.581  0.020  1.581
 FKP  C9   C11   single  1.534  0.020  1.534
 FKP  O6   HO6   single  0.850  0.020  0.980
 FKP  C10  C20   single  1.544  0.020  1.544
 FKP  C11  O7    double  1.209  0.020  1.209
 FKP  C11  C12   single  1.512  0.020  1.512
 FKP  C12  C13   single  1.540  0.020  1.540
 FKP  C12  H121  single  0.970  0.020  1.090
 FKP  C12  H122  single  0.970  0.020  1.090
 FKP  C13  C14   single  1.511  0.020  1.511
 FKP  C13  C16   single  1.534  0.020  1.534
 FKP  C14  C15   double  1.325  0.020  1.325
 FKP  C14  H14   single  0.930  0.020  1.080
 FKP  C15  H151  single  0.930  0.020  1.080
 FKP  C15  H152  single  0.930  0.020  1.080
 FKP  C16  H161  single  0.970  0.020  1.090
 FKP  C16  H162  single  0.970  0.020  1.090
 FKP  C16  H163  single  0.970  0.020  1.090
 FKP  C17  H171  single  0.970  0.020  1.090
 FKP  C17  H172  single  0.970  0.020  1.090
 FKP  C17  H173  single  0.970  0.020  1.090
 FKP  C18  H181  single  0.970  0.020  1.090
 FKP  C18  H182  single  0.970  0.020  1.090
 FKP  C18  H183  single  0.970  0.020  1.090
 FKP  C19  H191  single  0.970  0.020  1.090
 FKP  C19  H192  single  0.970  0.020  1.090
 FKP  C19  H193  single  0.970  0.020  1.090
 FKP  C20  H201  single  0.970  0.020  1.090
 FKP  C20  H202  single  0.970  0.020  1.090
 FKP  C20  H203  single  0.970  0.020  1.090
 FKP  C21  O5    double  1.204  0.020  1.204
 FKP  C21  C22   single  1.505  0.020  1.505
 FKP  C22  C23   single  1.530  0.020  1.530
 FKP  C22  H221  single  0.970  0.020  1.090
 FKP  C22  H222  single  0.970  0.020  1.090
 FKP  C23  C24   single  1.526  0.020  1.526
 FKP  C23  H231  single  0.970  0.020  1.090
 FKP  C23  H232  single  0.970  0.020  1.090
 FKP  C24  C25   single  1.533  0.020  1.533
 FKP  C24  H241  single  0.970  0.020  1.090
 FKP  C24  H242  single  0.970  0.020  1.090
 FKP  C25  N1    single  1.453  0.020  1.453
 FKP  C25  H251  single  0.970  0.020  1.090
 FKP  C25  H252  single  0.970  0.020  1.090
 FKP  N1   C26   single  1.447  0.020  1.447
 FKP  N1   C29   single  1.449  0.020  1.449
 FKP  C26  C27   single  1.517  0.020  1.517
 FKP  C26  H261  single  0.970  0.020  1.090
 FKP  C26  H262  single  0.970  0.020  1.090
 FKP  C27  N2    single  1.446  0.020  1.446
 FKP  C27  H271  single  0.970  0.020  1.090
 FKP  C27  H272  single  0.970  0.020  1.090
 FKP  N2   C28   single  1.448  0.020  1.448
 FKP  N2   C30   single  1.444  0.020  1.444
 FKP  C28  C29   single  1.517  0.020  1.517
 FKP  C28  H281  single  0.970  0.020  1.090
 FKP  C28  H282  single  0.970  0.020  1.090
 FKP  C29  H291  single  0.970  0.020  1.090
 FKP  C29  H292  single  0.970  0.020  1.090
 FKP  C30  H301  single  0.970  0.020  1.090
 FKP  C30  H302  single  0.970  0.020  1.090
 FKP  C30  H303  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
 FKP  H1    C1   C10   107.56  3.000
 FKP  H1    C1   C2    108.60  3.000
 FKP  C10   C1   C2    112.75  3.000
 FKP  H1    C1   O2    109.02  3.000
 FKP  C10   C1   O2    110.40  3.000
 FKP  C2    C1   O2    108.45  3.000
 FKP  HO2   O2   C1    109.00  3.000
 FKP  H22   C2   H21   105.04  3.000
 FKP  H22   C2   C3    110.39  3.000
 FKP  H21   C2   C3    110.65  3.000
 FKP  H22   C2   C1    107.98  3.000
 FKP  H21   C2   C1    110.36  3.000
 FKP  C3    C2   C1    112.15  3.000
 FKP  H32   C3   H31   105.91  3.000
 FKP  H32   C3   C4    109.39  3.000
 FKP  H31   C3   C4    109.23  3.000
 FKP  H32   C3   C2    109.51  3.000
 FKP  H31   C3   C2    109.90  3.000
 FKP  C4    C3   C2    112.67  3.000
 FKP  C19   C4   C18   107.00  3.000
 FKP  C19   C4   C5    116.58  3.000
 FKP  C18   C4   C5    109.23  3.000
 FKP  C19   C4   C3    109.13  3.000
 FKP  C18   C4   C3    106.99  3.000
 FKP  C5    C4   C3    107.53  3.000
 FKP  H5    C5   C10   104.70  3.000
 FKP  H5    C5   C6    102.41  3.000
 FKP  C10   C5   C6    114.20  3.000
 FKP  H5    C5   C4    102.40  3.000
 FKP  C10   C5   C4    116.89  3.000
 FKP  C6    C5   C4    113.79  3.000
 FKP  H6    C6   C7    104.88  3.000
 FKP  H6    C6   O3    109.11  3.000
 FKP  C7    C6   O3    113.22  3.000
 FKP  H6    C6   C5    106.99  3.000
 FKP  C7    C6   C5    109.82  3.000
 FKP  O3    C6   C5    112.36  3.000
 FKP  HO3   O3   C6    108.50  3.000
 FKP  H7    C7   C8    107.80  3.000
 FKP  H7    C7   O4    109.68  3.000
 FKP  C8    C7   O4    108.92  3.000
 FKP  H7    C7   C6    106.84  3.000
 FKP  C8    C7   C6    115.43  3.000
 FKP  O4    C7   C6    108.07  3.000
 FKP  C21   O4   C7    120.76  3.000
 FKP  C17   C8   C9    115.46  3.000
 FKP  C17   C8   O1    109.20  3.000
 FKP  C9    C8   O1    108.97  3.000
 FKP  C17   C8   C7    112.90  3.000
 FKP  C9    C8   C7    106.54  3.000
 FKP  O1    C8   C7    102.99  3.000
 FKP  C13   O1   C8    121.17  3.000
 FKP  C11   C9   C10   116.00  3.000
 FKP  C11   C9   O6    100.97  3.000
 FKP  C10   C9   O6    112.07  3.000
 FKP  C11   C9   C8    107.90  3.000
 FKP  C10   C9   C8    114.04  3.000
 FKP  O6    C9   C8    104.48  3.000
 FKP  HO6   O6   C9    105.78  3.000
 FKP  C20   C10  C9    110.14  3.000
 FKP  C20   C10  C5    114.51  3.000
 FKP  C9    C10  C5    107.20  3.000
 FKP  C20   C10  C1    104.74  3.000
 FKP  C9    C10  C1    111.48  3.000
 FKP  C5    C10  C1    108.83  3.000
 FKP  C12   C11  O7    119.28  3.000
 FKP  C12   C11  C9    116.46  3.000
 FKP  O7    C11  C9    124.19  3.000
 FKP  H122  C12  H121  104.80  3.000
 FKP  H122  C12  C13   109.67  3.000
 FKP  H121  C12  C13   109.89  3.000
 FKP  H122  C12  C11   104.79  3.000
 FKP  H121  C12  C11   108.27  3.000
 FKP  C13   C12  C11   118.49  3.000
 FKP  C16   C13  C14   107.11  3.000
 FKP  C16   C13  C12   108.83  3.000
 FKP  C14   C13  C12   109.67  3.000
 FKP  C16   C13  O1    108.79  3.000
 FKP  C14   C13  O1    108.54  3.000
 FKP  C12   C13  O1    113.69  3.000
 FKP  H14   C14  C15   119.19  3.000
 FKP  H14   C14  C13   113.74  3.000
 FKP  C15   C14  C13   126.99  3.000
 FKP  H152  C15  H151  116.90  3.000
 FKP  H152  C15  C14   120.48  3.000
 FKP  H151  C15  C14   122.62  3.000
 FKP  H163  C16  H162  108.59  3.000
 FKP  H163  C16  H161  108.00  3.000
 FKP  H162  C16  H161  107.79  3.000
 FKP  H163  C16  C13   110.63  3.000
 FKP  H162  C16  C13   110.96  3.000
 FKP  H161  C16  C13   110.77  3.000
 FKP  H173  C17  H172  107.47  3.000
 FKP  H173  C17  H171  106.99  3.000
 FKP  H172  C17  H171  107.26  3.000
 FKP  H173  C17  C8    109.06  3.000
 FKP  H172  C17  C8    113.00  3.000
 FKP  H171  C17  C8    112.76  3.000
 FKP  H183  C18  H182  107.64  3.000
 FKP  H183  C18  H181  107.98  3.000
 FKP  H182  C18  H181  106.85  3.000
 FKP  H183  C18  C4    111.88  3.000
 FKP  H182  C18  C4    109.72  3.000
 FKP  H181  C18  C4    112.53  3.000
 FKP  H193  C19  H192  107.15  3.000
 FKP  H193  C19  H191  107.29  3.000
 FKP  H192  C19  H191  107.50  3.000
 FKP  H193  C19  C4    108.81  3.000
 FKP  H192  C19  C4    113.89  3.000
 FKP  H191  C19  C4    111.90  3.000
 FKP  H203  C20  H202  105.76  3.000
 FKP  H203  C20  H201  106.55  3.000
 FKP  H202  C20  H201  107.92  3.000
 FKP  H203  C20  C10   111.25  3.000
 FKP  H202  C20  C10   111.70  3.000
 FKP  H201  C20  C10   113.25  3.000
 FKP  C22   C21  O5    125.10  3.000
 FKP  C22   C21  O4    110.74  3.000
 FKP  O5    C21  O4    124.16  3.000
 FKP  H222  C22  H221  107.49  3.000
 FKP  H222  C22  C23   109.35  3.000
 FKP  H221  C22  C23   110.04  3.000
 FKP  H222  C22  C21   108.44  3.000
 FKP  H221  C22  C21   108.15  3.000
 FKP  C23   C22  C21   113.21  3.000
 FKP  H232  C23  H231  105.77  3.000
 FKP  H232  C23  C24   111.17  3.000
 FKP  H231  C23  C24   108.68  3.000
 FKP  H232  C23  C22   109.95  3.000
 FKP  H231  C23  C22   107.60  3.000
 FKP  C24   C23  C22   113.32  3.000
 FKP  H242  C24  H241  105.61  3.000
 FKP  H242  C24  C25   108.78  3.000
 FKP  H241  C24  C25   108.88  3.000
 FKP  H242  C24  C23   108.02  3.000
 FKP  H241  C24  C23   111.33  3.000
 FKP  C25   C24  C23   113.86  3.000
 FKP  H252  C25  H251  105.90  3.000
 FKP  H252  C25  N1    111.10  3.000
 FKP  H251  C25  N1    106.80  3.000
 FKP  H252  C25  C24   109.12  3.000
 FKP  H251  C25  C24   109.22  3.000
 FKP  N1    C25  C24   114.32  3.000
 FKP  C29   N1   C26   110.13  3.000
 FKP  C29   N1   C25   110.72  3.000
 FKP  C26   N1   C25   113.41  3.000
 FKP  H262  C26  H261  107.36  3.000
 FKP  H262  C26  C27   107.80  3.000
 FKP  H261  C26  C27   109.52  3.000
 FKP  H262  C26  N1    109.28  3.000
 FKP  H261  C26  N1    111.90  3.000
 FKP  C27   C26  N1    110.83  3.000
 FKP  H272  C27  H271  106.91  3.000
 FKP  H272  C27  N2    111.49  3.000
 FKP  H271  C27  N2    109.34  3.000
 FKP  H272  C27  C26   108.85  3.000
 FKP  H271  C27  C26   109.00  3.000
 FKP  N2    C27  C26   111.13  3.000
 FKP  C30   N2   C28   111.79  3.000
 FKP  C30   N2   C27   111.49  3.000
 FKP  C28   N2   C27   109.95  3.000
 FKP  H282  C28  H281  107.04  3.000
 FKP  H282  C28  C29   109.19  3.000
 FKP  H281  C28  C29   109.08  3.000
 FKP  H282  C28  N2    111.60  3.000
 FKP  H281  C28  N2    109.22  3.000
 FKP  C29   C28  N2    110.63  3.000
 FKP  H292  C29  H291  106.96  3.000
 FKP  H292  C29  C28   109.08  3.000
 FKP  H291  C29  C28   109.01  3.000
 FKP  H292  C29  N1    111.60  3.000
 FKP  H291  C29  N1    109.04  3.000
 FKP  C28   C29  N1    111.03  3.000
 FKP  H303  C30  H302  107.69  3.000
 FKP  H303  C30  H301  107.79  3.000
 FKP  H302  C30  H301  107.89  3.000
 FKP  H303  C30  N2    113.05  3.000
 FKP  H302  C30  N2    110.07  3.000
 FKP  H301  C30  N2    110.18  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
 FKP  Var_01  C4    C3   C2   C1     59.71  30.0  1
 FKP  Var_02  C5    C4   C3   C2    -55.45  30.0  1
 FKP  Var_03  C13   C12  C11  C9     12.22  30.0  1
 FKP  Var_04  N2    C27  C26  N1     57.23  30.0  1
 FKP  Var_05  N2    C28  C29  N1    -57.60  30.0  1
 FKP  Var_06  C28   C29  N1   C26    56.83  30.0  1
 FKP  Var_07  C28   N2   C27  C26   -57.20  30.0  1
 FKP  Var_08  C29   N1   C26  C27   -56.41  30.0  1
 FKP  Var_09  C29   C28  N2   C27    57.21  30.0  1
 FKP  Var_10  C26   N1   C25  C24   -58.83  30.0  3
 FKP  Var_11  H181  C18  C4   C3   -172.12  30.0  3
 FKP  Var_12  H191  C19  C4   C3    173.37  30.0  3
 FKP  Var_13  H301  C30  N2   C27  -177.59  30.0  3
 FKP  Var_14  O5    C21  O4   C7     -3.00  30.0  3
 FKP  Var_15  N1    C25  C24  C23   101.55  30.0  3
 FKP  Var_16  H151  C15  C14  C13     2.78   0.0  2
 FKP  Var_17  C23   C22  C21  O4     62.95  30.0  3
 FKP  Var_18  C24   C23  C22  C21    63.98  30.0  3
 FKP  Var_19  C25   C24  C23  C22   178.78  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
 FKP  chir_01  C1   O2   C2   C10  negativ
 FKP  chir_02  C5   C10  C6   C4   negativ
 FKP  chir_03  C6   O3   C5   C7   negativ
 FKP  chir_04  C7   O4   C6   C8   negativ
 FKP  chir_05  C8   O1   C9   C7   negativ
 FKP  chir_06  C9   C11  C10  C8   positiv
 FKP  chir_07  C10  C5   C9   C1   negativ
 FKP  chir_08  C13  C12  O1   C16  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
 FKP  plan-1  C9    0.020
 FKP  plan-1  C11   0.020
 FKP  plan-1  O7    0.020
 FKP  plan-1  C12   0.020
 FKP  plan-2  C13   0.020
 FKP  plan-2  C14   0.020
 FKP  plan-2  C15   0.020
 FKP  plan-2  H14   0.020
 FKP  plan-2  H151  0.020
 FKP  plan-2  H152  0.020
 FKP  plan-3  O4    0.020
 FKP  plan-3  C21   0.020
 FKP  plan-3  O5    0.020
 FKP  plan-3  C22   0.020

