# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 01:40:03 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C\[C@H]1C)n3
#
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
 VIF  VIF  (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione  ligand  76  38  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VIF
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
 VIF  C10  C  C1    0  -0.251   4.8337   0.5988  -0.2840
 VIF  C13  C  CH2   0  -0.289  -4.5513   0.0012   1.1971
 VIF  C15  C  C     0   0.490  -3.3785   0.0161  -1.0322
 VIF  C17  C  CH2   0  -0.373   5.5165  -1.7678  -0.6868
 VIF  C20  C  C     0   0.133   4.1116   1.6783   0.3921
 VIF  C21  C  C1    0  -0.333   4.0298   2.8650  -0.2299
 VIF  C22  C  CH1   0   0.011   3.3266   4.1057   0.2308
 VIF  C24  C  CH3   0  -0.764   3.4721   1.3638   1.7115
 VIF  C26  C  CH3   0  -0.653  -0.8865  -4.9277  -1.1096
 VIF  N    N  N     0  -0.413  -1.7019   1.7578  -1.4764
 VIF  C    C  CH1   0  -0.240  -0.2467  -1.7246   1.1301
 VIF  C01  C  C1    0  -0.392   2.2226  -3.3455  -1.1425
 VIF  N01  N  NT    0  -0.477  -4.0864  -0.5892  -0.0572
 VIF  O01  O  O2    0  -0.451  -2.1681  -2.4299  -0.0480
 VIF  C02  C  C1    0  -0.137   1.2319  -3.8469  -0.4093
 VIF  N02  N  NH1   0  -0.627   4.4146  -2.4658  -1.3345
 VIF  C03  C  C     0   0.536   3.6174  -3.3237  -0.6513
 VIF  O03  O  O     0  -0.481  -3.1362  -0.5230  -2.1008
 VIF  C04  C  CH2   0  -0.607  -0.2238   3.7650  -1.3587
 VIF  O04  O  OH1   0  -0.672   4.1804   5.2296   0.0960
 VIF  C05  C  CH1   0  -0.343  -0.2087  -3.6102  -0.7231
 VIF  O05  O  O     0  -0.392  -2.2599   3.3655  -0.0957
 VIF  C06  C  CH1   0   0.056  -0.9220  -2.9381   0.4637
 VIF  C07  C  CH1   0   0.211   0.9855   3.3920  -0.5039
 VIF  C08  C  C     0   0.619  -3.3406  -2.9048   0.3142
 VIF  C09  C  CH1   0  -0.251  -4.4751  -1.9872  -0.1611
 VIF  C11  C  CH2   0  -0.454  -5.6818  -2.0708   0.7624
 VIF  C12  C  CH2   0  -0.495  -5.2803  -1.1423   1.9031
 VIF  C14  C  CH2   0  -0.523   2.0967   4.4100  -0.6255
 VIF  C16  C  CH3   0  -0.673   0.8425  -2.1061   2.1300
 VIF  C18  C  C1    0  -0.242   4.9457  -0.6587   0.1504
 VIF  C19  C  CH3   0  -0.679   0.2416  -0.6628   0.1472
 VIF  C23  C  CR5   0   0.026  -2.8217   1.3674  -0.7657
 VIF  C25  C  CR15  0  -0.014  -3.1539   2.3743   0.0779
 VIF  C27  C  CR5   0   0.487  -1.4016   2.9238  -1.0318
 VIF  F    F  F     0  -0.378   0.5693   3.3170   0.8307
 VIF  H1   H  H     0   0.241   5.2761   0.8564  -1.2437
 VIF  H2   H  HCH2  0   0.259  -3.7229   0.3867   1.7939
 VIF  H3   H  HCH2  0   0.264   6.0888  -2.4759  -0.0907
 VIF  H4   H  HCH2  0   0.267   6.1738  -1.3778  -1.4637
 VIF  H5   H  H     0   0.246   4.5155   2.9659  -1.1990
 VIF  H6   H  HCH1  0   0.229   3.0090   4.0038   1.2744
 VIF  H7   H  HCH3  0   0.245   2.7122   0.5883   1.5907
 VIF  H8   H  HCH3  0   0.247   4.2077   0.9797   2.4200
 VIF  H9   H  HCH3  0   0.254   2.9871   2.2231   2.1656
 VIF  H10  H  HCH3  0   0.229  -0.8700  -5.6369  -0.2809
 VIF  H11  H  HCH3  0   0.241  -1.9243  -4.7804  -1.4065
 VIF  H12  H  HCH3  0   0.243  -0.3691  -5.3828  -1.9540
 VIF  H13  H  HCH1  0   0.234  -1.0488  -1.2729   1.7250
 VIF  H14  H  H     0   0.261   1.9893  -2.7737  -2.0358
 VIF  H16  H  H     0   0.273   1.4665  -4.4164   0.4857
 VIF  H18  H  HNH1  0   0.395   3.9680  -1.9302  -2.0635
 VIF  H19  H  HCH2  0   0.282  -0.4721   4.8197  -1.2215
 VIF  H20  H  HCH2  0   0.297   0.0351   3.6204  -2.4080
 VIF  H21  H  HOH1  0   0.450   4.9510   5.0842   0.6540
 VIF  H22  H  HCH1  0   0.257  -0.2599  -2.9247  -1.5753
 VIF  H23  H  HCH1  0   0.244  -1.1165  -3.6905   1.2353
 VIF  H24  H  HCH1  0   0.229   1.3353   2.3932  -0.7784
 VIF  H25  H  HCH1  0   0.314  -4.7153  -2.2541  -1.1930
 VIF  H26  H  HCH2  0   0.258  -6.5574  -1.6815   0.2398
 VIF  H27  H  HCH2  0   0.265  -5.9055  -3.0862   1.0807
 VIF  H28  H  HCH2  0   0.249  -4.6102  -1.6552   2.5956
 VIF  H29  H  HCH2  0   0.256   1.7104   5.3963  -0.3495
 VIF  H30  H  HCH2  0   0.251   2.3917   4.4661  -1.6780
 VIF  H31  H  HCH3  0   0.230   1.7602  -2.4455   1.6514
 VIF  H32  H  HCH3  0   0.237   1.0985  -1.2349   2.7357
 VIF  H33  H  HCH3  0   0.232   0.5063  -2.8893   2.8122
 VIF  H34  H  H     0   0.251   4.5058  -0.9587   1.0962
 VIF  H35  H  HCH3  0   0.220   1.2035  -0.9288  -0.2934
 VIF  H36  H  HCH3  0   0.250  -0.4655  -0.4948  -0.6629
 VIF  H37  H  HCH3  0   0.230   0.3720   0.2919   0.6593
 VIF  H38  H  HCR5  0   0.312  -3.9428   2.5537   0.7868
 VIF  H39  H  HCH2  0   0.256  -5.2426   0.8223   0.9966
 VIF  H15  H  HCH2  0   0.266  -6.1298  -0.7789   2.4790
 VIF  O    O  O     0  -0.487   3.9962  -3.9434   0.3325
 VIF  O02  O  O     0  -0.442  -3.5179  -3.9247   0.9299

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
 VIF  F    C07  single    1.400  0.020  1.400
 VIF  C25  O05  aromatic  1.346  0.020  1.346
 VIF  C25  C23  aromatic  1.355  0.020  1.355
 VIF  O05  C27  aromatic  1.345  0.020  1.345
 VIF  C23  C15  single    1.486  0.020  1.486
 VIF  C23  N    aromatic  1.383  0.020  1.383
 VIF  C27  C04  single    1.484  0.020  1.484
 VIF  C27  N    aromatic  1.284  0.020  1.284
 VIF  C12  C13  single    1.529  0.020  1.529
 VIF  C12  C11  single    1.525  0.020  1.525
 VIF  C13  N01  single    1.462  0.020  1.462
 VIF  C15  N01  single    1.348  0.020  1.348
 VIF  C15  O03  double    1.221  0.020  1.221
 VIF  C04  C07  single    1.527  0.020  1.527
 VIF  N01  C09  single    1.455  0.020  1.455
 VIF  C11  C09  single    1.522  0.020  1.522
 VIF  C09  C08  single    1.535  0.020  1.535
 VIF  C07  C14  single    1.512  0.020  1.512
 VIF  C24  C20  single    1.500  0.020  1.500
 VIF  C14  C22  single    1.529  0.020  1.529
 VIF  C22  O04  single    1.418  0.020  1.418
 VIF  C22  C21  single    1.499  0.020  1.499
 VIF  C08  O01  single    1.316  0.020  1.316
 VIF  C08  O02  double    1.204  0.020  1.204
 VIF  O01  C06  single    1.440  0.020  1.440
 VIF  C20  C21  double    1.342  0.020  1.342
 VIF  C20  C10  single    1.464  0.020  1.464
 VIF  C16  C    single    1.527  0.020  1.527
 VIF  C    C06  single    1.540  0.020  1.540
 VIF  C    C19  single    1.527  0.020  1.527
 VIF  C26  C05  single    1.531  0.020  1.531
 VIF  C06  C05  single    1.539  0.020  1.539
 VIF  C18  C10  double    1.335  0.020  1.335
 VIF  C18  C17  single    1.502  0.020  1.502
 VIF  C01  C02  double    1.331  0.020  1.331
 VIF  C01  C03  single    1.479  0.020  1.479
 VIF  N02  C17  single    1.456  0.020  1.456
 VIF  N02  C03  single    1.356  0.020  1.356
 VIF  C05  C02  single    1.493  0.020  1.493
 VIF  C03  O    double    1.223  0.020  1.223
 VIF  C10  H1   single    0.930  0.020  1.080
 VIF  C13  H2   single    0.970  0.020  1.090
 VIF  C17  H3   single    0.970  0.020  1.090
 VIF  C17  H4   single    0.970  0.020  1.090
 VIF  C21  H5   single    0.930  0.020  1.080
 VIF  C22  H6   single    0.970  0.020  1.090
 VIF  C24  H7   single    0.970  0.020  1.090
 VIF  C24  H8   single    0.970  0.020  1.090
 VIF  C24  H9   single    0.970  0.020  1.090
 VIF  C26  H10  single    0.970  0.020  1.090
 VIF  C26  H11  single    0.970  0.020  1.090
 VIF  C26  H12  single    0.970  0.020  1.090
 VIF  C    H13  single    0.970  0.020  1.090
 VIF  C01  H14  single    0.930  0.020  1.080
 VIF  C02  H16  single    0.930  0.020  1.080
 VIF  N02  H18  single    0.890  0.020  1.040
 VIF  C04  H19  single    0.970  0.020  1.090
 VIF  C04  H20  single    0.970  0.020  1.090
 VIF  O04  H21  single    0.850  0.020  0.980
 VIF  C05  H22  single    0.970  0.020  1.090
 VIF  C06  H23  single    0.970  0.020  1.090
 VIF  C07  H24  single    0.970  0.020  1.090
 VIF  C09  H25  single    0.970  0.020  1.090
 VIF  C11  H26  single    0.970  0.020  1.090
 VIF  C11  H27  single    0.970  0.020  1.090
 VIF  C12  H28  single    0.970  0.020  1.090
 VIF  C14  H29  single    0.970  0.020  1.090
 VIF  C14  H30  single    0.970  0.020  1.090
 VIF  C16  H31  single    0.970  0.020  1.090
 VIF  C16  H32  single    0.970  0.020  1.090
 VIF  C16  H33  single    0.970  0.020  1.090
 VIF  C18  H34  single    0.930  0.020  1.080
 VIF  C19  H35  single    0.970  0.020  1.090
 VIF  C19  H36  single    0.970  0.020  1.090
 VIF  C19  H37  single    0.970  0.020  1.090
 VIF  C25  H38  single    0.930  0.020  1.080
 VIF  C13  H39  single    0.970  0.020  1.090
 VIF  C12  H15  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
 VIF  H1   C10  C18  118.43  3.000
 VIF  H1   C10  C20  115.68  3.000
 VIF  C18  C10  C20  125.84  3.000
 VIF  H39  C13  H2   108.38  3.000
 VIF  H39  C13  C12  110.20  3.000
 VIF  H2   C13  C12  111.94  3.000
 VIF  H39  C13  N01  110.33  3.000
 VIF  H2   C13  N01  111.74  3.000
 VIF  C12  C13  N01  104.23  3.000
 VIF  C23  C15  O03  118.96  3.000
 VIF  O03  C15  N01  122.60  3.000
 VIF  C23  C15  N01  118.38  3.000
 VIF  H4   C17  H3   107.83  3.000
 VIF  H4   C17  C18  111.23  3.000
 VIF  H3   C17  C18  112.02  3.000
 VIF  H4   C17  N02  108.11  3.000
 VIF  H3   C17  N02  109.25  3.000
 VIF  C18  C17  N02  108.31  3.000
 VIF  C24  C20  C21  124.55  3.000
 VIF  C21  C20  C10  117.90  3.000
 VIF  C24  C20  C10  117.51  3.000
 VIF  H5   C21  C22  113.97  3.000
 VIF  H5   C21  C20  117.85  3.000
 VIF  C22  C21  C20  128.17  3.000
 VIF  H6   C22  C14  108.59  3.000
 VIF  H6   C22  O04  109.81  3.000
 VIF  C14  C22  O04  105.86  3.000
 VIF  H6   C22  C21  110.60  3.000
 VIF  O04  C22  C21  110.14  3.000
 VIF  C14  C22  C21  111.71  3.000
 VIF  H9   C24  H8   107.94  3.000
 VIF  H9   C24  H7   107.30  3.000
 VIF  H8   C24  H7   106.91  3.000
 VIF  H9   C24  C20  113.10  3.000
 VIF  H8   C24  C20  110.95  3.000
 VIF  H7   C24  C20  110.37  3.000
 VIF  H12  C26  H11  107.31  3.000
 VIF  H12  C26  H10  108.05  3.000
 VIF  H11  C26  H10  108.02  3.000
 VIF  H12  C26  C05  110.16  3.000
 VIF  H11  C26  C05  111.97  3.000
 VIF  H10  C26  C05  111.15  3.000
 VIF  C27  N    C23  105.54  3.000
 VIF  H13  C    C19  107.27  3.000
 VIF  H13  C    C16  105.64  3.000
 VIF  C19  C    C16  111.54  3.000
 VIF  H13  C    C06  103.80  3.000
 VIF  C19  C    C06  114.17  3.000
 VIF  C16  C    C06  113.52  3.000
 VIF  H14  C01  C03  117.90  3.000
 VIF  H14  C01  C02  119.45  3.000
 VIF  C03  C01  C02  121.65  3.000
 VIF  C09  N01  C15  121.33  3.000
 VIF  C09  N01  C13  111.37  3.000
 VIF  C15  N01  C13  127.30  3.000
 VIF  C08  O01  C06  123.09  3.000
 VIF  H16  C02  C05  117.67  3.000
 VIF  H16  C02  C01  119.39  3.000
 VIF  C05  C02  C01  122.88  3.000
 VIF  H18  N02  C03  116.09  3.000
 VIF  H18  N02  C17  113.69  3.000
 VIF  C03  N02  C17  121.60  3.000
 VIF  N02  C03  C01  113.36  3.000
 VIF  N02  C03  O    122.95  3.000
 VIF  C01  C03  O    123.49  3.000
 VIF  H20  C04  H19  107.64  3.000
 VIF  H20  C04  C27  108.98  3.000
 VIF  H19  C04  C27  109.84  3.000
 VIF  H20  C04  C07  108.55  3.000
 VIF  H19  C04  C07  110.21  3.000
 VIF  C27  C04  C07  111.51  3.000
 VIF  H21  O04  C22  107.89  3.000
 VIF  H22  C05  C06  107.76  3.000
 VIF  H22  C05  C02  107.93  3.000
 VIF  C06  C05  C02  110.75  3.000
 VIF  H22  C05  C26  108.76  3.000
 VIF  C02  C05  C26  110.11  3.000
 VIF  C06  C05  C26  111.43  3.000
 VIF  C27  O05  C25  105.77  3.000
 VIF  H23  C06  C05  109.00  3.000
 VIF  H23  C06  O01  109.82  3.000
 VIF  C05  C06  O01  106.33  3.000
 VIF  H23  C06  C    108.32  3.000
 VIF  C05  C06  C    118.33  3.000
 VIF  O01  C06  C    104.78  3.000
 VIF  H24  C07  F    106.59  3.000
 VIF  H24  C07  C14  111.09  3.000
 VIF  F    C07  C14  109.35  3.000
 VIF  H24  C07  C04  109.63  3.000
 VIF  C14  C07  C04  111.87  3.000
 VIF  F    C07  C04  108.13  3.000
 VIF  C09  C08  O02  123.77  3.000
 VIF  O02  C08  O01  125.27  3.000
 VIF  C09  C08  O01  110.96  3.000
 VIF  H25  C09  C11  112.67  3.000
 VIF  H25  C09  C08  108.00  3.000
 VIF  C11  C09  C08  111.43  3.000
 VIF  H25  C09  N01  111.16  3.000
 VIF  C08  C09  N01  110.79  3.000
 VIF  C11  C09  N01  102.79  3.000
 VIF  H27  C11  H26  107.96  3.000
 VIF  H27  C11  C12  113.82  3.000
 VIF  H26  C11  C12  110.62  3.000
 VIF  H27  C11  C09  113.08  3.000
 VIF  H26  C11  C09  109.02  3.000
 VIF  C12  C11  C09  102.22  3.000
 VIF  H15  C12  H28  107.47  3.000
 VIF  H15  C12  C11  113.18  3.000
 VIF  H28  C12  C11  110.50  3.000
 VIF  H15  C12  C13  111.51  3.000
 VIF  H28  C12  C13  110.59  3.000
 VIF  C11  C12  C13  103.62  3.000
 VIF  H30  C14  H29  106.94  3.000
 VIF  H30  C14  C07  108.06  3.000
 VIF  H29  C14  C07  109.08  3.000
 VIF  H30  C14  C22  109.39  3.000
 VIF  H29  C14  C22  108.78  3.000
 VIF  C07  C14  C22  114.34  3.000
 VIF  H33  C16  H32  107.34  3.000
 VIF  H33  C16  H31  108.09  3.000
 VIF  H32  C16  H31  107.15  3.000
 VIF  H33  C16  C    111.64  3.000
 VIF  H32  C16  C    109.34  3.000
 VIF  H31  C16  C    113.02  3.000
 VIF  H34  C18  C17  115.82  3.000
 VIF  H34  C18  C10  120.66  3.000
 VIF  C17  C18  C10  123.09  3.000
 VIF  H37  C19  H36  106.98  3.000
 VIF  H37  C19  H35  107.31  3.000
 VIF  H36  C19  H35  108.05  3.000
 VIF  H37  C19  C    110.15  3.000
 VIF  H36  C19  C    112.25  3.000
 VIF  H35  C19  C    111.85  3.000
 VIF  C25  C23  N    107.99  3.000
 VIF  N    C23  C15  117.92  3.000
 VIF  C25  C23  C15  134.09  3.000
 VIF  H38  C25  C23  135.57  3.000
 VIF  H38  C25  O05  116.69  3.000
 VIF  C23  C25  O05  107.71  3.000
 VIF  O05  C27  C04  118.28  3.000
 VIF  C04  C27  N    128.64  3.000
 VIF  O05  C27  N    112.97  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
 VIF  CONST_01  O05  C25  C23  N       0.00   0.0  0
 VIF  CONST_02  C25  O05  C27  N       0.00   0.0  0
 VIF  CONST_03  C23  N    C27  O05     0.00   0.0  0
 VIF  CONST_04  C27  O05  C25  C23     0.00   0.0  0
 VIF  CONST_05  C27  N    C23  C25     0.00   0.0  0
 VIF  CONST_06  C23  C15  N01  C13     0.00   0.0  0
 VIF  CONST_08  C23  C15  N01  C09   180.00   0.0  0
 VIF  CONST_09  O03  C15  N01  C13   180.00   0.0  0
 VIF  CONST_11  C09  N01  C15  O03     0.00   0.0  0
 VIF  CONST_12  H38  C25  C23  C15     0.00   0.0  0
 VIF  CONST_13  H18  N02  C03  C01     0.00   0.0  0
 VIF  Var_01    C22  C21  C20  C10   178.42   0.0  0
 VIF  Var_02    C20  C10  C18  C17   170.25   0.0  0
 VIF  Var_03    C05  C02  C01  C03   165.60   0.0  0
 VIF  Var_04    N02  C17  C18  C10   -95.17  30.0  1
 VIF  Var_05    C09  C11  C12  C13    37.92  30.0  1
 VIF  Var_06    C12  C13  N01  C15  -179.57  30.0  3
 VIF  Var_07    C18  C10  C20  C21  -175.88  30.0  1
 VIF  Var_08    N01  C15  C23  N     154.40  30.0  1
 VIF  Var_09    C07  C04  C27  N     -84.34  30.0  1
 VIF  Var_10    C11  C12  C13  N01   -23.81  30.0  1
 VIF  Var_11    N02  C03  C01  C02  -162.62  30.0  1
 VIF  Var_12    C18  C17  N02  C03   -75.55  30.0  1
 VIF  Var_13    C09  C08  O01  C06   168.15  30.0  1
 VIF  Var_14    H34  C18  C10  C20    -1.83   0.0  0
 VIF  Var_15    H14  C01  C02  C05    -2.78   0.0  0
 VIF  Var_16    H7   C24  C20  C10   -61.85  30.0  3
 VIF  Var_17    H31  C16  C    C06    74.73  30.0  3
 VIF  Var_18    H35  C19  C    C06   -80.98  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
 VIF  chir_01  C22  C14  O04  C21  positiv
 VIF  chir_02  C05  C26  C06  C02  negativ
 VIF  chir_03  C06  O01  C05  C    negativ
 VIF  chir_04  C07  F    C04  C14  negativ
 VIF  chir_05  C09  N01  C11  C08  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
 VIF  plan-1  C01  0.020
 VIF  plan-1  C02  0.020
 VIF  plan-1  C03  0.020
 VIF  plan-1  C05  0.020
 VIF  plan-1  H14  0.020
 VIF  plan-1  H16  0.020
 VIF  plan-2  C15  0.020
 VIF  plan-2  N    0.020
 VIF  plan-2  C04  0.020
 VIF  plan-2  O05  0.020
 VIF  plan-2  C23  0.020
 VIF  plan-2  C25  0.020
 VIF  plan-2  C27  0.020
 VIF  plan-2  H38  0.020
 VIF  plan-3  C17  0.020
 VIF  plan-3  C01  0.020
 VIF  plan-3  N02  0.020
 VIF  plan-3  C03  0.020
 VIF  plan-3  H18  0.020
 VIF  plan-3  O    0.020
 VIF  plan-4  C13  0.020
 VIF  plan-4  C15  0.020
 VIF  plan-4  N01  0.020
 VIF  plan-4  O03  0.020
 VIF  plan-4  C09  0.020
 VIF  plan-4  C23  0.020
 VIF  plan-5  O01  0.020
 VIF  plan-5  C08  0.020
 VIF  plan-5  C09  0.020
 VIF  plan-5  O02  0.020
 VIF  plan-6  C10  0.020
 VIF  plan-6  C20  0.020
 VIF  plan-6  C21  0.020
 VIF  plan-6  C22  0.020
 VIF  plan-6  C24  0.020
 VIF  plan-6  H5   0.020
 VIF  plan-7  C10  0.020
 VIF  plan-7  C17  0.020
 VIF  plan-7  C20  0.020
 VIF  plan-7  C18  0.020
 VIF  plan-7  H1   0.020
 VIF  plan-7  H34  0.020

