# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 19:56:24 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 9-({(2E)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCCC(O)=O)[C@@H](O)[C@H]2O
#
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
 MRC  MRC  '9-({(2E)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid (non-preferred name)'  ligand  78  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MRC
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
 MRC  C1    C  C      0   0.582  -3.4115  -0.1419   -0.7007
 MRC  C2    C  C1     0  -0.445  -3.1516  -0.6454    0.6516
 MRC  C3    C  C      0   0.201  -3.9177  -0.3969    1.7239
 MRC  C4    C  CH2    0  -0.578  -3.5297  -0.9825    3.0497
 MRC  C5    C  CH1    0   0.045  -2.9733   0.0742    3.9992
 MRC  C6    C  CH1    0  -0.022  -2.8158  -0.4543    5.4312
 MRC  C7    C  CH1    0   0.059  -2.1206   0.6167    6.2738
 MRC  C8    C  CH1    0  -0.304  -0.8249   1.1160    5.6310
 MRC  C9    C  CH2    0  -0.457   0.3364   0.1171    5.6565
 MRC  C10   C  CH1    0  -0.017   1.6736   0.7698    5.4466
 MRC  C11   C  CH1    0   0.046   2.8082   0.0395    4.8926
 MRC  C12   C  CH1    0  -0.337   4.2244   0.3306    5.3236
 MRC  C13   C  CH1    0   0.063   5.2259  -0.1043    4.2455
 MRC  C14   C  CH3    0  -0.692   6.6613   0.2686    4.5893
 MRC  C15   C  CH3    0  -0.725  -5.1625   0.4383    1.7245
 MRC  C16   C  CH2    0  -0.195  -1.1753   1.5659    4.2154
 MRC  C1'   C  C      0   0.411   2.4637  -0.0200  -11.7749
 MRC  O1P   O  OC    -1  -0.635   3.5280  -0.2787  -12.3766
 MRC  O1Q   O  O      0  -0.610   1.4115   0.4064  -12.2901
 MRC  C2'   C  CH2    0  -0.582   2.4791  -0.2573  -10.2557
 MRC  C3'   C  CH2    0  -0.402   1.1850   0.0405   -9.5173
 MRC  C4'   C  CH2    0  -0.410   1.2723  -0.2576   -8.0253
 MRC  C5'   C  CH2    0  -0.410  -0.0192   0.0411   -7.2757
 MRC  C6'   C  CH2    0  -0.411   0.0529  -0.2877   -5.7901
 MRC  C7'   C  CH2    0  -0.426  -1.2419   0.0207   -5.0498
 MRC  C8'   C  CH2    0  -0.465  -1.1816  -0.3398   -3.5700
 MRC  C9'   C  CH2    0  -0.159  -2.4798   0.0076   -2.8738
 MRC  O1A   O  O2     0  -0.475  -2.3826  -0.4046   -1.5067
 MRC  O1B   O  O      0  -0.463  -4.4111   0.4282   -1.0774
 MRC  O5    O  O2     0  -0.477  -1.7508   0.5201    3.4632
 MRC  O7    O  OH1    0  -0.667  -1.8578   0.1967    7.5877
 MRC  O6    O  OH1    0  -0.662  -2.0906  -1.6563    5.5028
 MRC  O10   O  O2     0  -0.493   2.1153   1.0006    4.1114
 MRC  C17   C  CH3    0  -0.670   4.4794  -0.3687    6.6567
 MRC  O13   O  OH1    0  -0.666   4.8603   0.3953    2.9727
 MRC  H2    H  H      0   0.255  -2.2638  -1.2544    0.7729
 MRC  H41   H  HCH2   0   0.260  -2.7884  -1.7729    2.9189
 MRC  H42   H  HCH2   0   0.268  -4.4179  -1.4296    3.5089
 MRC  H5    H  HCH1   0   0.217  -3.6834   0.9170    4.0583
 MRC  H6    H  HCH1   0   0.228  -3.8333  -0.5945    5.8295
 MRC  H7    H  HCH1   0   0.216  -2.8093   1.4772    6.2776
 MRC  H8    H  HCH1   0   0.244  -0.5184   2.0109    6.1868
 MRC  H91   H  HCH2   0   0.238   0.1893  -0.6650    4.9104
 MRC  H92   H  HCH2   0   0.244   0.3728  -0.3811    6.6280
 MRC  H10   H  HCH1   0   0.236   1.8962   1.5935    6.1287
 MRC  H11   H  HCH1   0   0.235   2.6307  -0.9950    4.5879
 MRC  H12   H  HCH1   0   0.233   4.3236   1.4147    5.4722
 MRC  H13   H  HCH1   0   0.214   5.1612  -1.1944    4.1470
 MRC  H141  H  HCH3   0   0.238   7.3302   0.0035    3.7700
 MRC  H142  H  HCH3   0   0.221   6.7553   1.3422    4.7733
 MRC  H143  H  HCH3   0   0.231   7.0134  -0.2519    5.4792
 MRC  H151  H  HCH3   0   0.255  -5.0120   1.4100    1.2581
 MRC  H152  H  HCH3   0   0.261  -5.9608  -0.0594    1.1725
 MRC  H153  H  HCH3   0   0.241  -5.5196   0.6002    2.7405
 MRC  H161  H  HCH2   0   0.211  -1.8663   2.4211    4.2619
 MRC  H162  H  HCH2   0   0.246  -0.2901   1.8973    3.6725
 MRC  H2'1  H  HCH2   0   0.216   3.2940   0.3367   -9.8247
 MRC  H2'2  H  HCH2   0   0.215   2.7700  -1.2998  -10.0782
 MRC  H3'1  H  HCH2   0   0.200   0.3688  -0.5429   -9.9533
 MRC  H3'2  H  HCH2   0   0.199   0.9082   1.0893   -9.6599
 MRC  H4'1  H  HCH2   0   0.202   2.0911   0.3213   -7.5825
 MRC  H4'2  H  HCH2   0   0.202   1.5396  -1.3107   -7.8807
 MRC  H5'1  H  HCH2   0   0.206  -0.8409  -0.5233   -7.7307
 MRC  H5'2  H  HCH2   0   0.206  -0.2774   1.0985   -7.4014
 MRC  H6'1  H  HCH2   0   0.210   0.8765   0.2698   -5.3310
 MRC  H6'2  H  HCH2   0   0.209   0.2982  -1.3482   -5.6661
 MRC  H7'1  H  HCH2   0   0.216  -2.0676  -0.5214   -5.5231
 MRC  H7'2  H  HCH2   0   0.216  -1.4770   1.0849   -5.1591
 MRC  H8'1  H  HCH2   0   0.229  -0.3529   0.1928   -3.0942
 MRC  H8'2  H  HCH2   0   0.229  -0.9790  -1.4095   -3.4627
 MRC  H9'1  H  HCH2   0   0.226  -3.3200  -0.5019   -3.3542
 MRC  H9'2  H  HCH2   0   0.228  -2.6693   1.0829   -2.9303
 MRC  HO7   H  HOH1   0   0.449  -2.6842  -0.0877    7.9915
 MRC  HO6   H  HOH1   0   0.457  -2.6641  -2.3781    5.2304
 MRC  H171  H  HCH3   0   0.223   4.4252  -1.4543    6.5494
 MRC  H172  H  HCH3   0   0.240   5.4596  -0.1256    7.0647
 MRC  H173  H  HCH3   0   0.240   3.7367  -0.0709    7.3974
 MRC  HO13  H  HOH1   0   0.438   4.8867   1.3574    3.0069

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
 MRC  C1   C2    single  1.466  0.020  1.466
 MRC  C1   O1A   single  1.333  0.020  1.333
 MRC  C1   O1B   double  1.211  0.020  1.211
 MRC  C2   C3    double  1.341  0.020  1.341
 MRC  C2   H2    single  0.930  0.020  1.080
 MRC  C3   C4    single  1.500  0.020  1.500
 MRC  C3   C15   single  1.499  0.020  1.499
 MRC  C4   C5    single  1.526  0.020  1.526
 MRC  C4   H41   single  0.970  0.020  1.090
 MRC  C4   H42   single  0.970  0.020  1.090
 MRC  C5   C6    single  1.535  0.020  1.535
 MRC  C5   O5    single  1.407  0.020  1.407
 MRC  C5   H5    single  0.970  0.020  1.090
 MRC  C6   C7    single  1.530  0.020  1.530
 MRC  C6   O6    single  1.406  0.020  1.406
 MRC  C6   H6    single  0.970  0.020  1.090
 MRC  C7   C8    single  1.530  0.020  1.530
 MRC  C7   O7    single  1.404  0.020  1.404
 MRC  C7   H7    single  0.970  0.020  1.090
 MRC  C8   C9    single  1.532  0.020  1.532
 MRC  C8   C16   single  1.526  0.020  1.526
 MRC  C8   H8    single  0.970  0.020  1.090
 MRC  C9   C10   single  1.503  0.020  1.503
 MRC  C9   H91   single  0.970  0.020  1.090
 MRC  C9   H92   single  0.970  0.020  1.090
 MRC  C10  C11   single  1.459  0.020  1.459
 MRC  C10  O10   single  1.425  0.020  1.425
 MRC  C10  H10   single  0.970  0.020  1.090
 MRC  C11  C12   single  1.509  0.020  1.509
 MRC  C11  O10   single  1.419  0.020  1.419
 MRC  C11  H11   single  0.970  0.020  1.090
 MRC  C12  C13   single  1.534  0.020  1.534
 MRC  C12  C17   single  1.527  0.020  1.527
 MRC  C12  H12   single  0.970  0.020  1.090
 MRC  C13  C14   single  1.522  0.020  1.522
 MRC  C13  O13   single  1.415  0.020  1.415
 MRC  C13  H13   single  0.970  0.020  1.090
 MRC  C14  H141  single  0.970  0.020  1.090
 MRC  C14  H142  single  0.970  0.020  1.090
 MRC  C14  H143  single  0.970  0.020  1.090
 MRC  C15  H151  single  0.970  0.020  1.090
 MRC  C15  H152  single  0.970  0.020  1.090
 MRC  C15  H153  single  0.970  0.020  1.090
 MRC  C16  O5    single  1.411  0.020  1.411
 MRC  C16  H161  single  0.970  0.020  1.090
 MRC  C16  H162  single  0.970  0.020  1.090
 MRC  C1'  O1P   deloc   1.250  0.020  1.250
 MRC  C1'  O1Q   deloc   1.247  0.020  1.247
 MRC  C1'  C2'   single  1.538  0.020  1.538
 MRC  C2'  C3'   single  1.519  0.020  1.519
 MRC  C2'  H2'1  single  0.970  0.020  1.090
 MRC  C2'  H2'2  single  0.970  0.020  1.090
 MRC  C3'  C4'   single  1.524  0.020  1.524
 MRC  C3'  H3'1  single  0.970  0.020  1.090
 MRC  C3'  H3'2  single  0.970  0.020  1.090
 MRC  C4'  C5'   single  1.523  0.020  1.523
 MRC  C4'  H4'1  single  0.970  0.020  1.090
 MRC  C4'  H4'2  single  0.970  0.020  1.090
 MRC  C5'  C6'   single  1.523  0.020  1.523
 MRC  C5'  H5'1  single  0.970  0.020  1.090
 MRC  C5'  H5'2  single  0.970  0.020  1.090
 MRC  C6'  C7'   single  1.523  0.020  1.523
 MRC  C6'  H6'1  single  0.970  0.020  1.090
 MRC  C6'  H6'2  single  0.970  0.020  1.090
 MRC  C7'  C8'   single  1.524  0.020  1.524
 MRC  C7'  H7'1  single  0.970  0.020  1.090
 MRC  C7'  H7'2  single  0.970  0.020  1.090
 MRC  C8'  C9'   single  1.514  0.020  1.514
 MRC  C8'  H8'1  single  0.970  0.020  1.090
 MRC  C8'  H8'2  single  0.970  0.020  1.090
 MRC  C9'  O1A   single  1.431  0.020  1.431
 MRC  C9'  H9'1  single  0.970  0.020  1.090
 MRC  C9'  H9'2  single  0.970  0.020  1.090
 MRC  O7   HO7   single  0.850  0.020  0.980
 MRC  O6   HO6   single  0.850  0.020  0.980
 MRC  C17  H171  single  0.970  0.020  1.090
 MRC  C17  H172  single  0.970  0.020  1.090
 MRC  C17  H173  single  0.970  0.020  1.090
 MRC  O13  HO13  single  0.850  0.020  0.980

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
 MRC  O1B   C1   O1A   122.81  3.000
 MRC  O1B   C1   C2    126.50  3.000
 MRC  O1A   C1   C2    110.68  3.000
 MRC  H2    C2   C3    118.86  3.000
 MRC  H2    C2   C1    116.20  3.000
 MRC  C3    C2   C1    124.93  3.000
 MRC  C15   C3   C4    115.58  3.000
 MRC  C15   C3   C2    125.31  3.000
 MRC  C4    C3   C2    119.11  3.000
 MRC  H42   C4   H41   107.78  3.000
 MRC  H42   C4   C5    108.52  3.000
 MRC  H41   C4   C5    109.18  3.000
 MRC  H42   C4   C3    108.67  3.000
 MRC  H41   C4   C3    110.63  3.000
 MRC  C5    C4   C3    111.95  3.000
 MRC  H5    C5   O5    109.72  3.000
 MRC  H5    C5   C6    106.21  3.000
 MRC  O5    C5   C6    112.05  3.000
 MRC  H5    C5   C4    109.12  3.000
 MRC  O5    C5   C4    107.41  3.000
 MRC  C6    C5   C4    112.31  3.000
 MRC  H6    C6   O6    110.45  3.000
 MRC  H6    C6   C7    108.04  3.000
 MRC  O6    C6   C7    109.64  3.000
 MRC  H6    C6   C5    106.65  3.000
 MRC  O6    C6   C5    113.27  3.000
 MRC  C7    C6   C5    108.63  3.000
 MRC  H7    C7   O7    110.32  3.000
 MRC  H7    C7   C8    106.01  3.000
 MRC  O7    C7   C8    109.40  3.000
 MRC  H7    C7   C6    105.34  3.000
 MRC  O7    C7   C6    113.01  3.000
 MRC  C8    C7   C6    112.45  3.000
 MRC  H8    C8   C16   107.07  3.000
 MRC  H8    C8   C9    108.16  3.000
 MRC  C16   C8   C9    112.44  3.000
 MRC  H8    C8   C7    106.85  3.000
 MRC  C16   C8   C7    106.94  3.000
 MRC  C9    C8   C7    114.97  3.000
 MRC  H92   C9   H91   106.60  3.000
 MRC  H92   C9   C10   107.02  3.000
 MRC  H91   C9   C10   109.62  3.000
 MRC  H92   C9   C8    109.72  3.000
 MRC  H91   C9   C8    110.72  3.000
 MRC  C10   C9   C8    112.89  3.000
 MRC  H10   C10  O10   113.56  3.000
 MRC  H10   C10  C11   117.14  3.000
 MRC  O10   C10  C11    58.95  3.000
 MRC  H10   C10  C9    114.94  3.000
 MRC  O10   C10  C9    118.49  3.000
 MRC  C11   C10  C9    121.86  3.000
 MRC  H11   C11  O10   114.09  3.000
 MRC  H11   C11  C12   114.50  3.000
 MRC  O10   C11  C12   119.01  3.000
 MRC  H11   C11  C10   116.96  3.000
 MRC  O10   C11  C10    59.35  3.000
 MRC  C12   C11  C10   121.67  3.000
 MRC  H12   C12  C17   108.58  3.000
 MRC  H12   C12  C13   108.41  3.000
 MRC  C17   C12  C13   112.00  3.000
 MRC  H12   C12  C11   108.29  3.000
 MRC  C17   C12  C11   108.53  3.000
 MRC  C13   C12  C11   110.93  3.000
 MRC  H13   C13  O13   104.77  3.000
 MRC  H13   C13  C14   108.63  3.000
 MRC  O13   C13  C14   111.11  3.000
 MRC  H13   C13  C12   107.84  3.000
 MRC  O13   C13  C12   111.29  3.000
 MRC  C14   C13  C12   112.79  3.000
 MRC  H143  C14  H142  107.69  3.000
 MRC  H143  C14  H141  107.41  3.000
 MRC  H142  C14  H141  108.21  3.000
 MRC  H143  C14  C13   111.84  3.000
 MRC  H142  C14  C13   111.08  3.000
 MRC  H141  C14  C13   110.44  3.000
 MRC  H153  C15  H152  107.45  3.000
 MRC  H153  C15  H151  108.21  3.000
 MRC  H152  C15  H151  106.96  3.000
 MRC  H153  C15  C3    110.83  3.000
 MRC  H152  C15  C3    110.69  3.000
 MRC  H151  C15  C3    112.49  3.000
 MRC  H162  C16  H161  107.15  3.000
 MRC  H162  C16  O5    106.92  3.000
 MRC  H161  C16  O5    110.02  3.000
 MRC  H162  C16  C8    111.42  3.000
 MRC  H161  C16  C8    109.52  3.000
 MRC  O5    C16  C8    111.69  3.000
 MRC  C2'   C1'  O1Q   118.00  3.000
 MRC  C2'   C1'  O1P   115.80  3.000
 MRC  O1Q   C1'  O1P   126.20  3.000
 MRC  H2'2  C2'  H2'1  104.72  3.000
 MRC  H2'2  C2'  C3'   109.48  3.000
 MRC  H2'1  C2'  C3'   109.62  3.000
 MRC  H2'2  C2'  C1'   108.01  3.000
 MRC  H2'1  C2'  C1'   108.19  3.000
 MRC  C3'   C2'  C1'   116.19  3.000
 MRC  H3'2  C3'  H3'1  105.70  3.000
 MRC  H3'2  C3'  C4'   109.24  3.000
 MRC  H3'1  C3'  C4'   109.19  3.000
 MRC  H3'2  C3'  C2'   109.88  3.000
 MRC  H3'1  C3'  C2'   109.71  3.000
 MRC  C4'   C3'  C2'   112.87  3.000
 MRC  H4'2  C4'  H4'1  105.77  3.000
 MRC  H4'2  C4'  C5'   109.29  3.000
 MRC  H4'1  C4'  C5'   109.33  3.000
 MRC  H4'2  C4'  C3'   109.33  3.000
 MRC  H4'1  C4'  C3'   109.57  3.000
 MRC  C5'   C4'  C3'   113.27  3.000
 MRC  H5'2  C5'  H5'1  105.82  3.000
 MRC  H5'2  C5'  C6'   109.36  3.000
 MRC  H5'1  C5'  C6'   109.23  3.000
 MRC  H5'2  C5'  C4'   109.43  3.000
 MRC  H5'1  C5'  C4'   109.30  3.000
 MRC  C6'   C5'  C4'   113.43  3.000
 MRC  H6'2  C6'  H6'1  106.07  3.000
 MRC  H6'2  C6'  C7'   109.35  3.000
 MRC  H6'1  C6'  C7'   109.41  3.000
 MRC  H6'2  C6'  C5'   109.27  3.000
 MRC  H6'1  C6'  C5'   109.54  3.000
 MRC  C7'   C6'  C5'   112.96  3.000
 MRC  H7'2  C7'  H7'1  106.02  3.000
 MRC  H7'2  C7'  C8'   109.58  3.000
 MRC  H7'1  C7'  C8'   109.41  3.000
 MRC  H7'2  C7'  C6'   109.31  3.000
 MRC  H7'1  C7'  C6'   109.31  3.000
 MRC  C8'   C7'  C6'   112.98  3.000
 MRC  H8'2  C8'  H8'1  107.04  3.000
 MRC  H8'2  C8'  C9'   109.77  3.000
 MRC  H8'1  C8'  C9'   109.75  3.000
 MRC  H8'2  C8'  C7'   109.50  3.000
 MRC  H8'1  C8'  C7'   109.70  3.000
 MRC  C9'   C8'  C7'   111.00  3.000
 MRC  H9'2  C9'  H9'1  107.60  3.000
 MRC  H9'2  C9'  O1A   110.14  3.000
 MRC  H9'1  C9'  O1A   109.73  3.000
 MRC  H9'2  C9'  C8'   110.52  3.000
 MRC  H9'1  C9'  C8'   110.48  3.000
 MRC  O1A   C9'  C8'   108.36  3.000
 MRC  C9'   O1A  C1    117.93  3.000
 MRC  C16   O5   C5    112.71  3.000
 MRC  HO7   O7   C7    108.68  3.000
 MRC  HO6   O6   C6    108.65  3.000
 MRC  C11   O10  C10    61.70  3.000
 MRC  H173  C17  H172  107.31  3.000
 MRC  H173  C17  H171  107.72  3.000
 MRC  H172  C17  H171  107.65  3.000
 MRC  H173  C17  C12   110.75  3.000
 MRC  H172  C17  C12   112.03  3.000
 MRC  H171  C17  C12   111.17  3.000
 MRC  HO13  O13  C13   108.28  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
 MRC  Var_01  C8    C16  O5   C5     62.94  30.0  1
 MRC  Var_02  C11   C10  C9   C8   -154.19  30.0  3
 MRC  Var_03  O10   C11  C10  C9    106.34  30.0  1
 MRC  Var_04  C12   C11  O10  C10  -111.68  30.0  1
 MRC  Var_05  H10   C10  O10  C11   108.56  30.0  1
 MRC  Var_06  C5    C4   C3   C2    106.91  30.0  3
 MRC  Var_07  C4    C3   C2   C1    179.88   0.0  2
 MRC  Var_08  C8'   C9'  O1A  C1    177.54  30.0  1
 MRC  Var_09  O1A   C1   C2   C3    171.50  30.0  2
 MRC  Var_10  C4'   C3'  C2'  C1'   178.38  30.0  3
 MRC  Var_11  C3'   C2'  C1'  O1P  -179.38  30.0  3
 MRC  Var_12  C5'   C4'  C3'  C2'   179.85  30.0  3
 MRC  Var_13  C6'   C5'  C4'  C3'   178.58  30.0  3
 MRC  Var_14  C7'   C6'  C5'  C4'   179.75  30.0  3
 MRC  Var_15  C8'   C7'  C6'  C5'   178.60  30.0  3
 MRC  Var_16  C9'   C8'  C7'  C6'   178.97  30.0  3
 MRC  Var_17  O1A   C9'  C8'  C7'   177.58  30.0  3
 MRC  Var_18  H151  C15  C3   C2    -50.73  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
 MRC  chir_01  C5   C4   C6   O5   negativ
 MRC  chir_02  C6   O6   C7   C5   negativ
 MRC  chir_03  C7   O7   C8   C6   negativ
 MRC  chir_04  C8   C7   C9   C16  negativ
 MRC  chir_07  C12  C11  C13  C17  positiv
 MRC  chir_08  C13  O13  C12  C14  positiv
 MRC  chir_09  C10  C9   C11  O10  both
 MRC  chir_10  C11  O10  C10  C12  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
 MRC  plan-1  C1'  0.020
 MRC  plan-1  O1P  0.020
 MRC  plan-1  O1Q  0.020
 MRC  plan-1  C2'  0.020
 MRC  plan-2  C1   0.020
 MRC  plan-2  C2   0.020
 MRC  plan-2  O1A  0.020
 MRC  plan-2  O1B  0.020
 MRC  plan-3  C1   0.020
 MRC  plan-3  C2   0.020
 MRC  plan-3  C3   0.020
 MRC  plan-3  C4   0.020
 MRC  plan-3  C15  0.020
 MRC  plan-3  H2   0.020

