# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:44:57 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCC
#
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
 F61  F61  N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide  ligand  114  45  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F61
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
 F61  C1   C  CH2   0  -0.136    2.5328   3.1868   1.8298
 F61  C2   C  CH1   0  -0.178    1.5506   2.0230   1.7605
 F61  C3   C  CH1   0   0.042    0.1798   2.4313   1.1844
 F61  C4   C  CH1   0   0.005   -0.8336   1.2650   1.1385
 F61  C5   C  CH2   0  -0.452   -2.2687   1.7490   0.9379
 F61  C6   C  CH2   0  -0.410   -3.2920   0.6197   0.9506
 F61  O3   O  OH1   0  -0.658   -0.3115   3.5328   1.9126
 F61  C18  C  CH3   0  -0.661  -17.8628  -3.4573  -1.0213
 F61  C17  C  CH2   0  -0.420  -16.8365  -2.3359  -1.1052
 F61  C16  C  CH2   0  -0.406  -15.4535  -2.7571  -0.6238
 F61  C15  C  CH2   0  -0.411  -14.4192  -1.6420  -0.7118
 F61  C14  C  CH2   0  -0.411  -13.0325  -2.0636  -0.2424
 F61  C13  C  CH2   0  -0.411  -11.9999  -0.9473  -0.3372
 F61  C12  C  CH2   0  -0.411  -10.6085  -1.3699   0.1170
 F61  C11  C  CH2   0  -0.411   -9.5776  -0.2519   0.0214
 F61  C10  C  CH2   0  -0.411   -8.1804  -0.6816   0.4500
 F61  C9   C  CH2   0  -0.412   -7.1498   0.4374   0.3646
 F61  C8   C  CH2   0  -0.411   -5.7435  -0.0123   0.7395
 F61  C7   C  CH2   0  -0.413   -4.7106   1.1060   0.6795
 F61  O4   O  OH1   0  -0.658   -0.4752   0.3286   0.1412
 F61  O1A  O  O2    0  -0.494    2.7470   3.6715   0.5197
 F61  C1A  C  CH1   0   0.254    3.9354   4.3649   0.3336
 F61  O6A  O  O2    0  -0.499    5.0567   3.5254   0.3709
 F61  C5M  C  CH1   0  -0.014    5.0839   2.5327  -0.6421
 F61  C6A  C  CH2   0  -0.162    6.2891   1.6503  -0.4025
 F61  O5A  O  OH1   0  -0.656    6.1071   0.9701   0.8174
 F61  C4A  C  CH1   0  -0.002    5.0773   3.1555  -2.0311
 F61  O4A  O  OH1   0  -0.674    6.2833   3.8511  -2.2338
 F61  C3A  C  CH1   0   0.004    3.8661   4.0785  -2.1524
 F61  O3A  O  OH1   0  -0.678    3.9320   4.7058  -3.4116
 F61  C2A  C  CH1   0  -0.017    3.8713   5.0901  -1.0140
 F61  O2A  O  OH1   0  -0.669    2.7263   5.8962  -1.1410
 F61  N2   N  NH1   0  -0.622    2.1382   0.9319   1.0221
 F61  CAA  C  C     0   0.578    2.8278  -0.0792   1.5781
 F61  OAA  O  O     0  -0.509    2.9925  -0.1877   2.7860
 F61  CAB  C  CH2   0  -0.584    3.3670  -1.0816   0.5793
 F61  CAC  C  CH2   0  -0.409    4.3779  -2.0548   1.1620
 F61  CAD  C  CH2   0  -0.418    5.0741  -2.8676   0.0790
 F61  CAE  C  CH2   0  -0.412    6.0796  -3.8676   0.6353
 F61  CAF  C  CH2   0  -0.412    6.8238  -4.6366  -0.4480
 F61  CAG  C  CH2   0  -0.412    7.8316  -5.6356   0.1069
 F61  CAH  C  CH2   0  -0.412    8.5894  -6.3930  -0.9753
 F61  CAI  C  CH2   0  -0.407    9.5973  -7.3903  -0.4176
 F61  CAJ  C  CH2   0  -0.418   10.3601  -8.1482  -1.4964
 F61  CAK  C  CH3   0  -0.663   11.3635  -9.1407  -0.9251
 F61  H1   H  HCH2  0   0.218    2.1531   3.9856   2.4758
 F61  H2   H  HCH2  0   0.228    3.4616   2.8143   2.2735
 F61  H3   H  HCH1  0   0.256    1.3920   1.6777   2.7875
 F61  H4   H  HCH1  0   0.232    0.3094   2.7977   0.1591
 F61  H5   H  HCH1  0   0.220   -0.7808   0.7155   2.0882
 F61  H6   H  HCH2  0   0.227   -2.5285   2.4690   1.7155
 F61  H7   H  HCH2  0   0.213   -2.3296   2.2979  -0.0113
 F61  H8   H  HCH2  0   0.212   -3.0324  -0.1375   0.2060
 F61  H9   H  HCH2  0   0.209   -3.2600   0.1151   1.9230
 F61  H10  H  HOH1  0   0.446   -0.4638   3.2610   2.8248
 F61  H11  H  HCH3  0   0.215  -17.5548  -4.3184  -1.6179
 F61  H12  H  HCH3  0   0.215  -17.9902  -3.8009   0.0069
 F61  H13  H  HCH3  0   0.225  -18.8395  -3.1365  -1.3852
 F61  H14  H  HCH2  0   0.209  -16.7661  -1.9818  -2.1385
 F61  H15  H  HCH2  0   0.210  -17.1789  -1.4795  -0.5159
 F61  H16  H  HCH2  0   0.205  -15.5221  -3.1091   0.4116
 F61  H17  H  HCH2  0   0.205  -15.1122  -3.6167  -1.2119
 F61  H18  H  HCH2  0   0.205  -14.3575  -1.2870  -1.7465
 F61  H19  H  HCH2  0   0.206  -14.7579  -0.7845  -0.1193
 F61  H20  H  HCH2  0   0.206  -13.0913  -2.4168   0.7931
 F61  H21  H  HCH2  0   0.206  -12.6948  -2.9218  -0.8345
 F61  H22  H  HCH2  0   0.205  -11.9486  -0.5887  -1.3713
 F61  H23  H  HCH2  0   0.206  -12.3336  -0.0921   0.2614
 F61  H24  H  HCH2  0   0.206  -10.6576  -1.7306   1.1503
 F61  H25  H  HCH2  0   0.206  -10.2749  -2.2234  -0.4841
 F61  H26  H  HCH2  0   0.206   -9.5405   0.1197  -1.0087
 F61  H27  H  HCH2  0   0.206   -9.9032   0.5955   0.6352
 F61  H28  H  HCH2  0   0.206   -8.2162  -1.0638   1.4762
 F61  H29  H  HCH2  0   0.206   -7.8545  -1.5227  -0.1726
 F61  H30  H  HCH2  0   0.206   -7.1381   0.8436  -0.6530
 F61  H31  H  HCH2  0   0.206   -7.4565   1.2641   1.0151
 F61  H32  H  HCH2  0   0.207   -5.7544  -0.4414   1.7475
 F61  H33  H  HCH2  0   0.206   -5.4364  -0.8246   0.0710
 F61  H34  H  HCH2  0   0.207   -4.9775   1.8879   1.3990
 F61  H35  H  HCH2  0   0.207   -4.7439   1.5807  -0.3077
 F61  H36  H  HOH1  0   0.441   -0.6830   0.7144  -0.7172
 F61  H37  H  HCH1  0   0.228    4.0946   5.0920   1.1426
 F61  H38  H  HCH1  0   0.227    4.1919   1.8979  -0.5760
 F61  H39  H  HCH2  0   0.201    6.3665   0.9533  -1.2475
 F61  H40  H  HCH2  0   0.205    7.2049   2.2531  -0.3957
 F61  H41  H  HOH1  0   0.454    6.8446   0.3649   0.9324
 F61  H42  H  HCH1  0   0.231    4.9659   2.3398  -2.7620
 F61  H43  H  HOH1  0   0.451    6.2016   4.3521  -3.0527
 F61  H44  H  HCH1  0   0.218    2.9612   3.4587  -2.0750
 F61  H45  H  HOH1  0   0.454    3.2810   5.4158  -3.4322
 F61  H46  H  HCH1  0   0.229    4.7845   5.6940  -1.0910
 F61  H47  H  HOH1  0   0.459    2.8753   6.7223  -0.6717
 F61  H48  H  HNH1  0   0.389    2.0422   0.9415   0.0207
 F61  H49  H  HCH2  0   0.262    2.5192  -1.6255   0.1493
 F61  H50  H  HCH2  0   0.250    3.8198  -0.5338  -0.2522
 F61  H51  H  HCH2  0   0.219    5.1295  -1.5032   1.7308
 F61  H52  H  HCH2  0   0.216    3.8861  -2.7271   1.8698
 F61  H53  H  HCH2  0   0.209    4.3303  -3.3982  -0.5257
 F61  H54  H  HCH2  0   0.207    5.5873  -2.1818  -0.6049
 F61  H55  H  HCH2  0   0.206    6.8039  -3.3397   1.2656
 F61  H56  H  HCH2  0   0.208    5.5636  -4.5741   1.2947
 F61  H57  H  HCH2  0   0.207    6.1018  -5.1631  -1.0821
 F61  H58  H  HCH2  0   0.206    7.3406  -3.9269  -1.1037
 F61  H59  H  HCH2  0   0.206    8.5472  -5.1095   0.7487
 F61  H60  H  HCH2  0   0.206    7.3138  -6.3509   0.7554
 F61  H61  H  HCH2  0   0.206    7.8750  -6.9196  -1.6179
 F61  H62  H  HCH2  0   0.206    9.1079  -5.6772  -1.6231
 F61  H63  H  HCH2  0   0.205   10.3103  -6.8636   0.2266
 F61  H64  H  HCH2  0   0.206    9.0787  -8.1066   0.2294
 F61  H65  H  HCH2  0   0.210    9.6485  -8.6750  -2.1397
 F61  H66  H  HCH2  0   0.210   10.8790  -7.4329  -2.1421
 F61  H67  H  HCH3  0   0.226   11.8979  -9.6720  -1.7134
 F61  H68  H  HCH3  0   0.215   12.1066  -8.6366  -0.3041
 F61  H69  H  HCH3  0   0.215   10.8680  -9.8870  -0.3010

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
 F61  CAK  CAJ  single  1.523  0.020  1.523
 F61  CAJ  CAI  single  1.523  0.020  1.523
 F61  CAI  CAH  single  1.524  0.020  1.524
 F61  C15  C14  single  1.524  0.020  1.524
 F61  C15  C16  single  1.523  0.020  1.523
 F61  C17  C16  single  1.524  0.020  1.524
 F61  C17  C18  single  1.522  0.020  1.522
 F61  CAH  CAG  single  1.523  0.020  1.523
 F61  C13  C14  single  1.524  0.020  1.524
 F61  C13  C12  single  1.523  0.020  1.523
 F61  C10  C11  single  1.523  0.020  1.523
 F61  C10  C9   single  1.524  0.020  1.524
 F61  CAG  CAF  single  1.524  0.020  1.524
 F61  C11  C12  single  1.524  0.020  1.524
 F61  C8   C9   single  1.523  0.020  1.523
 F61  C8   C7   single  1.524  0.020  1.524
 F61  CAF  CAE  single  1.523  0.020  1.523
 F61  CAE  CAD  single  1.523  0.020  1.523
 F61  C6   C7   single  1.524  0.020  1.524
 F61  C6   C5   single  1.524  0.020  1.524
 F61  C5   C4   single  1.528  0.020  1.528
 F61  CAD  CAC  single  1.523  0.020  1.523
 F61  CAC  CAB  single  1.519  0.020  1.519
 F61  OAA  CAA  double  1.224  0.020  1.224
 F61  C4   O4   single  1.414  0.020  1.414
 F61  C4   C3   single  1.546  0.020  1.546
 F61  CAA  CAB  single  1.514  0.020  1.514
 F61  CAA  N2   single  1.344  0.020  1.344
 F61  C2   N2   single  1.443  0.020  1.443
 F61  C2   C3   single  1.542  0.020  1.542
 F61  C2   C1   single  1.524  0.020  1.524
 F61  O3   C3   single  1.409  0.020  1.409
 F61  C1   O1A  single  1.413  0.020  1.413
 F61  O1A  C1A  single  1.388  0.020  1.388
 F61  O5A  C6A  single  1.409  0.020  1.409
 F61  O6A  C1A  single  1.401  0.020  1.401
 F61  O6A  C5M  single  1.419  0.020  1.419
 F61  C1A  C2A  single  1.532  0.020  1.532
 F61  C5M  C6A  single  1.513  0.020  1.513
 F61  C5M  C4A  single  1.522  0.020  1.522
 F61  C2A  O2A  single  1.406  0.020  1.406
 F61  C2A  C3A  single  1.523  0.020  1.523
 F61  C3A  C4A  single  1.528  0.020  1.528
 F61  C3A  O3A  single  1.408  0.020  1.408
 F61  C4A  O4A  single  1.407  0.020  1.407
 F61  C1   H1   single  0.970  0.020  1.090
 F61  C1   H2   single  0.970  0.020  1.090
 F61  C2   H3   single  0.970  0.020  1.090
 F61  C3   H4   single  0.970  0.020  1.090
 F61  C4   H5   single  0.970  0.020  1.090
 F61  C5   H6   single  0.970  0.020  1.090
 F61  C5   H7   single  0.970  0.020  1.090
 F61  C6   H8   single  0.970  0.020  1.090
 F61  C6   H9   single  0.970  0.020  1.090
 F61  O3   H10  single  0.850  0.020  0.980
 F61  C18  H11  single  0.970  0.020  1.090
 F61  C18  H12  single  0.970  0.020  1.090
 F61  C18  H13  single  0.970  0.020  1.090
 F61  C17  H14  single  0.970  0.020  1.090
 F61  C17  H15  single  0.970  0.020  1.090
 F61  C16  H16  single  0.970  0.020  1.090
 F61  C16  H17  single  0.970  0.020  1.090
 F61  C15  H18  single  0.970  0.020  1.090
 F61  C15  H19  single  0.970  0.020  1.090
 F61  C14  H20  single  0.970  0.020  1.090
 F61  C14  H21  single  0.970  0.020  1.090
 F61  C13  H22  single  0.970  0.020  1.090
 F61  C13  H23  single  0.970  0.020  1.090
 F61  C12  H24  single  0.970  0.020  1.090
 F61  C12  H25  single  0.970  0.020  1.090
 F61  C11  H26  single  0.970  0.020  1.090
 F61  C11  H27  single  0.970  0.020  1.090
 F61  C10  H28  single  0.970  0.020  1.090
 F61  C10  H29  single  0.970  0.020  1.090
 F61  C9   H30  single  0.970  0.020  1.090
 F61  C9   H31  single  0.970  0.020  1.090
 F61  C8   H32  single  0.970  0.020  1.090
 F61  C8   H33  single  0.970  0.020  1.090
 F61  C7   H34  single  0.970  0.020  1.090
 F61  C7   H35  single  0.970  0.020  1.090
 F61  O4   H36  single  0.850  0.020  0.980
 F61  C1A  H37  single  0.970  0.020  1.090
 F61  C5M  H38  single  0.970  0.020  1.090
 F61  C6A  H39  single  0.970  0.020  1.090
 F61  C6A  H40  single  0.970  0.020  1.090
 F61  O5A  H41  single  0.850  0.020  0.980
 F61  C4A  H42  single  0.970  0.020  1.090
 F61  O4A  H43  single  0.850  0.020  0.980
 F61  C3A  H44  single  0.970  0.020  1.090
 F61  O3A  H45  single  0.850  0.020  0.980
 F61  C2A  H46  single  0.970  0.020  1.090
 F61  O2A  H47  single  0.850  0.020  0.980
 F61  N2   H48  single  0.860  0.020  1.020
 F61  CAB  H49  single  0.970  0.020  1.090
 F61  CAB  H50  single  0.970  0.020  1.090
 F61  CAC  H51  single  0.970  0.020  1.090
 F61  CAC  H52  single  0.970  0.020  1.090
 F61  CAD  H53  single  0.970  0.020  1.090
 F61  CAD  H54  single  0.970  0.020  1.090
 F61  CAE  H55  single  0.970  0.020  1.090
 F61  CAE  H56  single  0.970  0.020  1.090
 F61  CAF  H57  single  0.970  0.020  1.090
 F61  CAF  H58  single  0.970  0.020  1.090
 F61  CAG  H59  single  0.970  0.020  1.090
 F61  CAG  H60  single  0.970  0.020  1.090
 F61  CAH  H61  single  0.970  0.020  1.090
 F61  CAH  H62  single  0.970  0.020  1.090
 F61  CAI  H63  single  0.970  0.020  1.090
 F61  CAI  H64  single  0.970  0.020  1.090
 F61  CAJ  H65  single  0.970  0.020  1.090
 F61  CAJ  H66  single  0.970  0.020  1.090
 F61  CAK  H67  single  0.970  0.020  1.090
 F61  CAK  H68  single  0.970  0.020  1.090
 F61  CAK  H69  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
 F61  H2   C1   H1   107.65  3.000
 F61  H2   C1   O1A  111.34  3.000
 F61  H1   C1   O1A  110.44  3.000
 F61  H2   C1   C2   107.77  3.000
 F61  H1   C1   C2   111.11  3.000
 F61  O1A  C1   C2   108.50  3.000
 F61  H3   C2   N2   107.49  3.000
 F61  H3   C2   C3   107.76  3.000
 F61  N2   C2   C3   111.79  3.000
 F61  H3   C2   C1   106.94  3.000
 F61  C3   C2   C1   112.81  3.000
 F61  N2   C2   C1   109.77  3.000
 F61  H4   C3   O3   105.26  3.000
 F61  H4   C3   C4   107.57  3.000
 F61  O3   C3   C4   112.12  3.000
 F61  H4   C3   C2   109.44  3.000
 F61  O3   C3   C2   108.90  3.000
 F61  C4   C3   C2   113.21  3.000
 F61  H5   C4   O4   105.44  3.000
 F61  H5   C4   C5   108.49  3.000
 F61  O4   C4   C5   110.81  3.000
 F61  H5   C4   C3   108.68  3.000
 F61  O4   C4   C3   110.75  3.000
 F61  C5   C4   C3   112.38  3.000
 F61  H7   C5   H6   105.84  3.000
 F61  H7   C5   C6   109.90  3.000
 F61  H6   C5   C6   108.85  3.000
 F61  H7   C5   C4   108.90  3.000
 F61  H6   C5   C4   109.82  3.000
 F61  C6   C5   C4   113.26  3.000
 F61  H9   C6   H8   106.16  3.000
 F61  H9   C6   C7   109.38  3.000
 F61  H8   C6   C7   108.72  3.000
 F61  H9   C6   C5   109.21  3.000
 F61  H8   C6   C5   110.37  3.000
 F61  C7   C6   C5   112.77  3.000
 F61  H10  O3   C3   108.89  3.000
 F61  H13  C18  H12  107.60  3.000
 F61  H13  C18  H11  107.59  3.000
 F61  H12  C18  H11  107.42  3.000
 F61  H13  C18  C17  111.63  3.000
 F61  H12  C18  C17  111.26  3.000
 F61  H11  C18  C17  111.14  3.000
 F61  H15  C17  H14  105.98  3.000
 F61  H15  C17  C16  109.27  3.000
 F61  H14  C17  C16  109.23  3.000
 F61  H15  C17  C18  109.62  3.000
 F61  H14  C17  C18  109.49  3.000
 F61  C16  C17  C18  113.00  3.000
 F61  H17  C16  H16  105.93  3.000
 F61  H17  C16  C15  109.37  3.000
 F61  H16  C16  C15  109.41  3.000
 F61  H17  C16  C17  109.26  3.000
 F61  H16  C16  C17  109.30  3.000
 F61  C15  C16  C17  113.31  3.000
 F61  H19  C15  H18  105.93  3.000
 F61  H19  C15  C14  109.35  3.000
 F61  H18  C15  C14  109.23  3.000
 F61  H19  C15  C16  109.37  3.000
 F61  H18  C15  C16  109.26  3.000
 F61  C14  C15  C16  113.43  3.000
 F61  H21  C14  H20  105.95  3.000
 F61  H21  C14  C13  109.35  3.000
 F61  H20  C14  C13  109.35  3.000
 F61  H21  C14  C15  109.31  3.000
 F61  H20  C14  C15  109.36  3.000
 F61  C13  C14  C15  113.26  3.000
 F61  H23  C13  H22  105.93  3.000
 F61  H23  C13  C12  109.37  3.000
 F61  H22  C13  C12  109.24  3.000
 F61  H23  C13  C14  109.35  3.000
 F61  H22  C13  C14  109.28  3.000
 F61  C12  C13  C14  113.40  3.000
 F61  H25  C12  H24  105.94  3.000
 F61  H25  C12  C11  109.33  3.000
 F61  H24  C12  C11  109.34  3.000
 F61  H25  C12  C13  109.30  3.000
 F61  H24  C12  C13  109.36  3.000
 F61  C11  C12  C13  113.31  3.000
 F61  H27  C11  H26  105.93  3.000
 F61  H27  C11  C10  109.45  3.000
 F61  H26  C11  C10  109.22  3.000
 F61  H27  C11  C12  109.34  3.000
 F61  H26  C11  C12  109.32  3.000
 F61  C10  C11  C12  113.32  3.000
 F61  H29  C10  H28  105.91  3.000
 F61  H29  C10  C9   109.30  3.000
 F61  H28  C10  C9   109.32  3.000
 F61  H29  C10  C11  109.23  3.000
 F61  H28  C10  C11  109.39  3.000
 F61  C9   C10  C11  113.42  3.000
 F61  H31  C9   H30  105.94  3.000
 F61  H31  C9   C8   109.58  3.000
 F61  H30  C9   C8   109.15  3.000
 F61  H31  C9   C10  109.36  3.000
 F61  H30  C9   C10  109.36  3.000
 F61  C8   C9   C10  113.20  3.000
 F61  H33  C8   H32  105.88  3.000
 F61  H33  C8   C7   109.27  3.000
 F61  H32  C8   C7   109.30  3.000
 F61  H33  C8   C9   109.11  3.000
 F61  H32  C8   C9   109.44  3.000
 F61  C7   C8   C9   113.55  3.000
 F61  H35  C7   H34  105.97  3.000
 F61  H35  C7   C8   109.44  3.000
 F61  H34  C7   C8   109.44  3.000
 F61  H35  C7   C6   109.07  3.000
 F61  H34  C7   C6   109.74  3.000
 F61  C8   C7   C6   112.95  3.000
 F61  H36  O4   C4   107.97  3.000
 F61  C1A  O1A  C1   115.16  3.000
 F61  H37  C1A  C2A  109.90  3.000
 F61  H37  C1A  O6A  105.12  3.000
 F61  C2A  C1A  O6A  109.91  3.000
 F61  H37  C1A  O1A  110.83  3.000
 F61  C2A  C1A  O1A  108.57  3.000
 F61  O6A  C1A  O1A  112.47  3.000
 F61  C5M  O6A  C1A  114.56  3.000
 F61  H38  C5M  C4A  106.75  3.000
 F61  H38  C5M  C6A  107.51  3.000
 F61  C4A  C5M  C6A  112.74  3.000
 F61  H38  C5M  O6A  110.26  3.000
 F61  C4A  C5M  O6A  111.42  3.000
 F61  C6A  C5M  O6A  108.08  3.000
 F61  H40  C6A  H39  107.15  3.000
 F61  H40  C6A  O5A  111.60  3.000
 F61  H39  C6A  O5A  111.65  3.000
 F61  H40  C6A  C5M  110.23  3.000
 F61  H39  C6A  C5M  107.73  3.000
 F61  O5A  C6A  C5M  108.41  3.000
 F61  H41  O5A  C6A  107.97  3.000
 F61  H42  C4A  C3A  108.35  3.000
 F61  H42  C4A  O4A  110.94  3.000
 F61  C3A  C4A  O4A  111.68  3.000
 F61  H42  C4A  C5M  107.65  3.000
 F61  O4A  C4A  C5M  109.27  3.000
 F61  C3A  C4A  C5M  108.85  3.000
 F61  H43  O4A  C4A  107.86  3.000
 F61  H44  C3A  C2A  108.94  3.000
 F61  H44  C3A  O3A  110.64  3.000
 F61  C2A  C3A  O3A  111.86  3.000
 F61  H44  C3A  C4A  107.84  3.000
 F61  O3A  C3A  C4A  107.64  3.000
 F61  C2A  C3A  C4A  109.84  3.000
 F61  H45  O3A  C3A  108.41  3.000
 F61  H46  C2A  O2A  110.85  3.000
 F61  H46  C2A  C3A  108.41  3.000
 F61  O2A  C2A  C3A  108.09  3.000
 F61  H46  C2A  C1A  106.70  3.000
 F61  C3A  C2A  C1A  110.08  3.000
 F61  O2A  C2A  C1A  112.64  3.000
 F61  H47  O2A  C2A  108.80  3.000
 F61  H48  N2   CAA  117.89  3.000
 F61  H48  N2   C2   117.61  3.000
 F61  CAA  N2   C2   124.49  3.000
 F61  CAB  CAA  OAA  122.98  3.000
 F61  CAB  CAA  N2   114.07  3.000
 F61  OAA  CAA  N2   122.95  3.000
 F61  H50  CAB  H49  105.71  3.000
 F61  H50  CAB  CAC  109.69  3.000
 F61  H49  CAB  CAC  110.33  3.000
 F61  H50  CAB  CAA  108.50  3.000
 F61  H49  CAB  CAA  108.18  3.000
 F61  CAC  CAB  CAA  114.08  3.000
 F61  H52  CAC  H51  106.44  3.000
 F61  H52  CAC  CAD  109.75  3.000
 F61  H51  CAC  CAD  108.99  3.000
 F61  H52  CAC  CAB  110.06  3.000
 F61  H51  CAC  CAB  109.52  3.000
 F61  CAD  CAC  CAB  111.92  3.000
 F61  H54  CAD  H53  106.05  3.000
 F61  H54  CAD  CAE  109.24  3.000
 F61  H53  CAD  CAE  109.38  3.000
 F61  H54  CAD  CAC  108.90  3.000
 F61  H53  CAD  CAC  109.92  3.000
 F61  CAE  CAD  CAC  113.11  3.000
 F61  H56  CAE  H55  106.01  3.000
 F61  H56  CAE  CAF  109.44  3.000
 F61  H55  CAE  CAF  109.24  3.000
 F61  H56  CAE  CAD  109.41  3.000
 F61  H55  CAE  CAD  109.28  3.000
 F61  CAF  CAE  CAD  113.22  3.000
 F61  H58  CAF  H57  106.01  3.000
 F61  H58  CAF  CAG  109.31  3.000
 F61  H57  CAF  CAG  109.36  3.000
 F61  H58  CAF  CAE  109.22  3.000
 F61  H57  CAF  CAE  109.41  3.000
 F61  CAG  CAF  CAE  113.28  3.000
 F61  H60  CAG  H59  105.99  3.000
 F61  H60  CAG  CAH  109.33  3.000
 F61  H59  CAG  CAH  109.27  3.000
 F61  H60  CAG  CAF  109.33  3.000
 F61  H59  CAG  CAF  109.30  3.000
 F61  CAH  CAG  CAF  113.36  3.000
 F61  H62  CAH  H61  106.01  3.000
 F61  H62  CAH  CAI  109.33  3.000
 F61  H61  CAH  CAI  109.35  3.000
 F61  H62  CAH  CAG  109.31  3.000
 F61  H61  CAH  CAG  109.35  3.000
 F61  CAI  CAH  CAG  113.24  3.000
 F61  H64  CAI  H63  105.96  3.000
 F61  H64  CAI  CAJ  109.27  3.000
 F61  H63  CAI  CAJ  109.25  3.000
 F61  H64  CAI  CAH  109.33  3.000
 F61  H63  CAI  CAH  109.33  3.000
 F61  CAJ  CAI  CAH  113.43  3.000
 F61  H66  CAJ  H65  106.03  3.000
 F61  H66  CAJ  CAK  109.57  3.000
 F61  H65  CAJ  CAK  109.59  3.000
 F61  H66  CAJ  CAI  109.28  3.000
 F61  H65  CAJ  CAI  109.28  3.000
 F61  CAK  CAJ  CAI  112.87  3.000
 F61  H69  CAK  H68  107.42  3.000
 F61  H69  CAK  H67  107.61  3.000
 F61  H68  CAK  H67  107.61  3.000
 F61  H69  CAK  CAJ  111.16  3.000
 F61  H68  CAK  CAJ  111.16  3.000
 F61  H67  CAK  CAJ  111.68  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
 F61  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 F61  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 F61  CONST_03  H48  N2   CAA  OAA   180.00   0.0  0
 F61  Var_01    H1   C1   O1A  C1A    80.71  30.0  1
 F61  Var_02    C7   C6   C5   C4   -177.10  30.0  1
 F61  Var_03    C8   C7   C6   C5   -177.99  30.0  3
 F61  Var_04    C9   C8   C7   C6   -175.51  30.0  1
 F61  Var_05    C15  C16  C17  C18   179.69  30.0  3
 F61  Var_06    C14  C15  C16  C17  -179.50  30.0  1
 F61  Var_07    C13  C14  C15  C16   179.77  30.0  3
 F61  Var_08    C12  C13  C14  C15  -179.37  30.0  1
 F61  Var_09    C11  C12  C13  C14  -180.00  30.0  3
 F61  Var_10    C10  C11  C12  C13  -178.89  30.0  1
 F61  Var_11    C9   C10  C11  C12  -179.59  30.0  1
 F61  Var_12    C8   C9   C10  C11  -177.63  30.0  3
 F61  Var_13    C7   C8   C9   C10  -179.03  30.0  1
 F61  Var_14    CAC  CAB  CAA  N2    167.98  30.0  3
 F61  Var_15    CAD  CAC  CAB  CAA  -169.59  30.0  1
 F61  Var_16    CAE  CAD  CAC  CAB  -179.15  30.0  1
 F61  Var_17    CAF  CAE  CAD  CAC  -177.34  30.0  1
 F61  Var_18    CAG  CAF  CAE  CAD   179.90  30.0  1
 F61  Var_19    CAH  CAG  CAF  CAE  -179.27  30.0  1
 F61  Var_20    CAI  CAH  CAG  CAF   179.95  30.0  1
 F61  Var_21    CAJ  CAI  CAH  CAG  -179.87  30.0  1
 F61  Var_22    CAK  CAJ  CAI  CAH   179.99  30.0  1
 F61  Var_23    H11  C18  C17  C16   -58.99  30.0  3
 F61  Var_24    H67  CAK  CAJ  CAI   179.99  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
 F61  chir_01  C2   N2   C3   C1   positiv
 F61  chir_02  C3   O3   C2   C4   negativ
 F61  chir_03  C4   O4   C3   C5   negativ
 F61  chir_04  C1A  O1A  O6A  C2A  negativ
 F61  chir_05  C5M  O6A  C6A  C4A  positiv
 F61  chir_06  C4A  O4A  C5M  C3A  negativ
 F61  chir_07  C3A  O3A  C4A  C2A  negativ
 F61  chir_08  C2A  O2A  C3A  C1A  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
 F61  plan-1  C2   0.020
 F61  plan-1  N2   0.020
 F61  plan-1  CAA  0.020
 F61  plan-1  OAA  0.020
 F61  plan-1  CAB  0.020
 F61  plan-1  H48  0.020

