# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:12:08 2021
#   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  79  35  .  2022-07-25  2022-11-17
;
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   0.584  30.5950  82.9539  83.2278
 MRC  C2    C  C1    0  -0.456  29.9638  82.6036  81.9510
 MRC  C3    C  C     0   0.212  29.1016  83.3719  81.2689
 MRC  C4    C  CH2   0  -0.549  28.5239  82.8457  79.9858
 MRC  C5    C  CH1   0   0.029  27.0066  82.7261  80.0643
 MRC  C6    C  CH1   0   0.025  26.3737  82.2622  78.7554
 MRC  C7    C  CH1   0   0.036  24.8692  82.0630  78.9666
 MRC  C8    C  CH1   0  -0.325  24.5391  81.2263  80.2103
 MRC  C9    C  CH2   0  -0.475  24.7912  79.7137  80.0824
 MRC  C10   C  CH1   0   0.003  23.5356  78.9642  79.7286
 MRC  C11   C  CH1   0   0.022  23.2142  78.4982  78.3828
 MRC  C12   C  CH1   0  -0.308  21.7845  78.3787  77.9128
 MRC  C13   C  CH1   0   0.079  21.6678  77.3867  76.7544
 MRC  C14   C  CH3   0  -0.698  20.2266  77.1258  76.3407
 MRC  C15   C  CH3   0  -0.738  28.6360  84.7346  81.6834
 MRC  C16   C  CH2   0  -0.203  25.3019  81.8410  81.3795
 MRC  C1'   C  C     0   0.543  36.8276  75.9288  81.6624
 MRC  O1P   O  OH1   0  -0.586  37.4998  74.8002  81.8938
 MRC  O1Q   O  O     0  -0.438  37.2280  76.6784  80.8095
 MRC  C2'   C  CH2   0  -0.613  35.6200  76.1807  82.5272
 MRC  C3'   C  CH2   0  -0.446  35.9991  76.4317  83.9925
 MRC  C4'   C  CH2   0  -0.420  34.7922  76.7450  84.8714
 MRC  C5'   C  CH2   0  -0.430  34.0916  78.0561  84.5311
 MRC  C6'   C  CH2   0  -0.420  33.0065  78.4128  85.5410
 MRC  C7'   C  CH2   0  -0.425  32.1773  79.6371  85.1647
 MRC  C8'   C  CH2   0  -0.469  32.9895  80.9249  85.0631
 MRC  C9'   C  CH2   0  -0.180  32.1443  82.1602  84.8413
 MRC  O1A   O  O2    0  -0.470  31.4644  82.0123  83.5899
 MRC  O1B   O  O     0  -0.465  30.3800  83.9405  83.8972
 MRC  O5    O  O2    0  -0.477  26.6887  81.8705  81.1354
 MRC  O7    O  OH1   0  -0.672  24.3596  81.5329  77.7652
 MRC  O6    O  OH1   0  -0.667  27.0255  81.1018  78.3020
 MRC  O10   O  O2    0  -0.496  23.6741  77.5948  79.3750
 MRC  C17   C  CH3   0  -0.700  21.2788  79.7635  77.5144
 MRC  O13   O  OH1   0  -0.671  22.3009  76.1892  77.1625
 MRC  H2    H  H     0   0.255  30.2230  81.6319  81.5480
 MRC  H41   H  HCH2  0   0.263  28.7625  83.5434  79.1761
 MRC  H42   H  HCH2  0   0.260  28.9687  81.8833  79.7322
 MRC  H5    H  HCH1  0   0.222  26.5891  83.7277  80.2590
 MRC  H6    H  HCH1  0   0.224  26.5004  83.0819  78.0309
 MRC  H7    H  HCH1  0   0.220  24.4571  83.0679  79.1478
 MRC  H8    H  HCH1  0   0.251  23.4747  81.3797  80.4355
 MRC  H91   H  HCH2  0   0.245  25.5775  79.4938  79.3625
 MRC  H92   H  HCH2  0   0.242  25.1413  79.3301  81.0464
 MRC  H10   H  HCH1  0   0.239  22.6939  79.1642  80.3969
 MRC  H11   H  HCH1  0   0.237  23.9407  78.7039  77.5944
 MRC  H12   H  HCH1  0   0.235  21.1768  78.0123  78.7501
 MRC  H13   H  HCH1  0   0.190  22.2013  77.8209  75.8935
 MRC  H141  H  HCH3  0   0.236  20.1840  76.3872  75.5377
 MRC  H142  H  HCH3  0   0.225  19.6400  76.7489  77.1810
 MRC  H143  H  HCH3  0   0.230  19.7421  78.0269  75.9669
 MRC  H151  H  HCH3  0   0.244  28.2011  85.2674  80.8385
 MRC  H152  H  HCH3  0   0.257  27.8639  84.6559  82.4514
 MRC  H153  H  HCH3  0   0.264  29.4366  85.3417  82.0970
 MRC  H161  H  HCH2  0   0.216  24.9283  82.8580  81.5725
 MRC  H162  H  HCH2  0   0.244  25.1436  81.2563  82.2874
 MRC  HOP1  H  HOH1  0   0.488  37.0737  74.2590  82.5706
 MRC  H2'1  H  HCH2  0   0.272  35.0915  77.0384  82.1150
 MRC  H2'2  H  HCH2  0   0.272  34.9438  75.3215  82.4699
 MRC  H3'1  H  HCH2  0   0.235  36.5085  75.5546  84.4005
 MRC  H3'2  H  HCH2  0   0.238  36.7122  77.2591  84.0485
 MRC  H4'1  H  HCH2  0   0.218  34.0762  75.9184  84.8168
 MRC  H4'2  H  HCH2  0   0.229  35.1320  76.7849  85.9107
 MRC  H5'1  H  HCH2  0   0.218  34.8404  78.8533  84.4847
 MRC  H5'2  H  HCH2  0   0.216  33.6448  78.0005  83.5331
 MRC  H6'1  H  HCH2  0   0.220  32.3314  77.5582  85.6529
 MRC  H6'2  H  HCH2  0   0.211  33.4643  78.5666  86.5243
 MRC  H7'1  H  HCH2  0   0.219  31.6671  79.4449  84.2167
 MRC  H7'2  H  HCH2  0   0.221  31.3911  79.7741  85.9140
 MRC  H8'1  H  HCH2  0   0.231  33.5436  81.0812  85.9940
 MRC  H8'2  H  HCH2  0   0.235  33.7394  80.8510  84.2711
 MRC  H9'1  H  HCH2  0   0.227  31.4153  82.2772  85.6484
 MRC  H9'2  H  HCH2  0   0.241  32.7680  83.0573  84.8196
 MRC  HO7   H  HOH1  0   0.458  23.4049  81.4460  77.8415
 MRC  HO6   H  HOH1  0   0.453  26.5392  80.7671  77.5410
 MRC  H171  H  HCH3  0   0.255  20.2286  79.7492  77.2276
 MRC  H172  H  HCH3  0   0.237  21.3691  80.4608  78.3490
 MRC  H173  H  HCH3  0   0.227  21.8414  80.1624  76.6665
 MRC  HO13  H  HOH1  0   0.448  22.2631  75.5679  76.4289

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  1.467  0.020  1.467
 MRC  C1   O1A   single  1.332  0.020  1.332
 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  1.502  0.020  1.502
 MRC  C3   C15   single  1.499  0.020  1.499
 MRC  C4   C5    single  1.524  0.020  1.524
 MRC  C4   H41   single  0.970  0.020  1.090
 MRC  C4   H42   single  0.970  0.020  1.090
 MRC  C5   C6    single  1.526  0.020  1.526
 MRC  C5   O5    single  1.407  0.020  1.407
 MRC  C5   H5    single  0.970  0.020  1.090
 MRC  C6   C7    single  1.532  0.020  1.532
 MRC  C6   O6    single  1.406  0.020  1.406
 MRC  C6   H6    single  0.970  0.020  1.090
 MRC  C7   C8    single  1.535  0.020  1.535
 MRC  C7   O7    single  1.409  0.020  1.409
 MRC  C7   H7    single  0.970  0.020  1.090
 MRC  C8   C9    single  1.539  0.020  1.539
 MRC  C8   C16   single  1.525  0.020  1.525
 MRC  C8   H8    single  0.970  0.020  1.090
 MRC  C9   C10   single  1.504  0.020  1.504
 MRC  C9   H91   single  0.970  0.020  1.090
 MRC  C9   H92   single  0.970  0.020  1.090
 MRC  C10  C11   single  1.460  0.020  1.460
 MRC  C10  O10   single  1.421  0.020  1.421
 MRC  C10  H10   single  0.970  0.020  1.090
 MRC  C11  C12   single  1.510  0.020  1.510
 MRC  C11  O10   single  1.418  0.020  1.418
 MRC  C11  H11   single  0.970  0.020  1.090
 MRC  C12  C13   single  1.529  0.020  1.529
 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  1.408  0.020  1.408
 MRC  C16  H161  single  0.970  0.020  1.090
 MRC  C16  H162  single  0.970  0.020  1.090
 MRC  C1'  O1P   single  1.334  0.020  1.334
 MRC  C1'  O1Q   double  1.204  0.020  1.204
 MRC  C1'  C2'   single  1.507  0.020  1.507
 MRC  O1P  HOP1  single  0.850  0.020  0.980
 MRC  C2'  C3'   single  1.534  0.020  1.534
 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  1.526  0.020  1.526
 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  1.525  0.020  1.525
 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  1.525  0.020  1.525
 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  1.526  0.020  1.526
 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  1.526  0.020  1.526
 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  1.513  0.020  1.513
 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  1.432  0.020  1.432
 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   122.78  3.000
 MRC  O1B   C1   C2    126.81  3.000
 MRC  O1A   C1   C2    110.41  3.000
 MRC  H2    C2   C3    118.58  3.000
 MRC  H2    C2   C1    115.79  3.000
 MRC  C3    C2   C1    125.63  3.000
 MRC  C15   C3   C4    115.81  3.000
 MRC  C15   C3   C2    125.45  3.000
 MRC  C4    C3   C2    118.74  3.000
 MRC  H42   C4   H41   107.55  3.000
 MRC  H42   C4   C5    110.42  3.000
 MRC  H41   C4   C5    107.76  3.000
 MRC  H42   C4   C3    110.55  3.000
 MRC  H41   C4   C3    108.94  3.000
 MRC  C5    C4   C3    111.49  3.000
 MRC  H5    C5   O5    109.41  3.000
 MRC  H5    C5   C6    105.70  3.000
 MRC  O5    C5   C6    111.98  3.000
 MRC  H5    C5   C4    108.35  3.000
 MRC  O5    C5   C4    108.17  3.000
 MRC  C6    C5   C4    113.12  3.000
 MRC  H6    C6   O6    110.42  3.000
 MRC  H6    C6   C7    107.48  3.000
 MRC  O6    C6   C7    113.10  3.000
 MRC  H6    C6   C5    106.87  3.000
 MRC  O6    C6   C5    109.59  3.000
 MRC  C7    C6   C5    109.18  3.000
 MRC  H7    C7   O7    110.39  3.000
 MRC  H7    C7   C8    106.48  3.000
 MRC  O7    C7   C8    114.08  3.000
 MRC  H7    C7   C6    105.75  3.000
 MRC  O7    C7   C6    106.65  3.000
 MRC  C8    C7   C6    113.19  3.000
 MRC  H8    C8   C16   105.73  3.000
 MRC  H8    C8   C9    108.24  3.000
 MRC  C16   C8   C9    112.20  3.000
 MRC  H8    C8   C7    107.36  3.000
 MRC  C16   C8   C7    107.08  3.000
 MRC  C9    C8   C7    115.68  3.000
 MRC  H92   C9   H91   106.29  3.000
 MRC  H92   C9   C10   107.41  3.000
 MRC  H91   C9   C10   110.28  3.000
 MRC  H92   C9   C8    108.88  3.000
 MRC  H91   C9   C8    111.83  3.000
 MRC  C10   C9   C8    111.87  3.000
 MRC  H10   C10  O10   113.79  3.000
 MRC  H10   C10  C11   116.90  3.000
 MRC  O10   C10  C11    58.97  3.000
 MRC  H10   C10  C9    114.06  3.000
 MRC  O10   C10  C9    117.21  3.000
 MRC  C11   C10  C9    124.02  3.000
 MRC  H11   C11  O10   114.17  3.000
 MRC  H11   C11  C12   114.86  3.000
 MRC  O10   C11  C12   118.32  3.000
 MRC  H11   C11  C10   117.33  3.000
 MRC  O10   C11  C10    59.15  3.000
 MRC  C12   C11  C10   121.38  3.000
 MRC  H12   C12  C17   108.56  3.000
 MRC  H12   C12  C13   108.61  3.000
 MRC  C17   C12  C13   111.42  3.000
 MRC  H12   C12  C11   108.26  3.000
 MRC  C17   C12  C11   108.84  3.000
 MRC  C13   C12  C11   111.06  3.000
 MRC  H13   C13  O13   110.01  3.000
 MRC  H13   C13  C14   108.28  3.000
 MRC  O13   C13  C14   110.92  3.000
 MRC  H13   C13  C12   107.41  3.000
 MRC  O13   C13  C12   107.24  3.000
 MRC  C14   C13  C12   112.91  3.000
 MRC  H143  C14  H142  108.10  3.000
 MRC  H143  C14  H141  106.85  3.000
 MRC  H142  C14  H141  108.15  3.000
 MRC  H143  C14  C13   111.88  3.000
 MRC  H142  C14  C13   111.02  3.000
 MRC  H141  C14  C13   110.66  3.000
 MRC  H153  C15  H152  107.07  3.000
 MRC  H153  C15  H151  108.43  3.000
 MRC  H152  C15  H151  107.37  3.000
 MRC  H153  C15  C3    112.61  3.000
 MRC  H152  C15  C3    110.41  3.000
 MRC  H151  C15  C3    110.75  3.000
 MRC  H162  C16  H161  107.45  3.000
 MRC  H162  C16  O5    107.35  3.000
 MRC  H161  C16  O5    110.20  3.000
 MRC  H162  C16  C8    110.44  3.000
 MRC  H161  C16  C8    109.70  3.000
 MRC  O5    C16  C8    111.59  3.000
 MRC  C2'   C1'  O1Q   124.69  3.000
 MRC  C2'   C1'  O1P   116.47  3.000
 MRC  O1Q   C1'  O1P   118.82  3.000
 MRC  HOP1  O1P  C1'   111.93  3.000
 MRC  H2'2  C2'  H2'1  107.38  3.000
 MRC  H2'2  C2'  C3'   109.33  3.000
 MRC  H2'1  C2'  C3'   110.65  3.000
 MRC  H2'2  C2'  C1'   109.50  3.000
 MRC  H2'1  C2'  C1'   107.67  3.000
 MRC  C3'   C2'  C1'   112.19  3.000
 MRC  H3'2  C3'  H3'1  106.50  3.000
 MRC  H3'2  C3'  C4'   109.33  3.000
 MRC  H3'1  C3'  C4'   108.57  3.000
 MRC  H3'2  C3'  C2'   109.50  3.000
 MRC  H3'1  C3'  C2'   109.89  3.000
 MRC  C4'   C3'  C2'   112.85  3.000
 MRC  H4'2  C4'  H4'1  106.14  3.000
 MRC  H4'2  C4'  C5'   108.86  3.000
 MRC  H4'1  C4'  C5'   109.73  3.000
 MRC  H4'2  C4'  C3'   108.00  3.000
 MRC  H4'1  C4'  C3'   109.49  3.000
 MRC  C5'   C4'  C3'   114.30  3.000
 MRC  H5'2  C5'  H5'1  106.10  3.000
 MRC  H5'2  C5'  C6'   108.98  3.000
 MRC  H5'1  C5'  C6'   110.15  3.000
 MRC  H5'2  C5'  C4'   110.32  3.000
 MRC  H5'1  C5'  C4'   108.75  3.000
 MRC  C6'   C5'  C4'   112.35  3.000
 MRC  H6'2  C6'  H6'1  106.00  3.000
 MRC  H6'2  C6'  C7'   109.62  3.000
 MRC  H6'1  C6'  C7'   108.45  3.000
 MRC  H6'2  C6'  C5'   109.26  3.000
 MRC  H6'1  C6'  C5'   108.90  3.000
 MRC  C7'   C6'  C5'   114.28  3.000
 MRC  H7'2  C7'  H7'1  106.28  3.000
 MRC  H7'2  C7'  C8'   108.80  3.000
 MRC  H7'1  C7'  C8'   109.81  3.000
 MRC  H7'2  C7'  C6'   108.78  3.000
 MRC  H7'1  C7'  C6'   109.04  3.000
 MRC  C8'   C7'  C6'   113.85  3.000
 MRC  H8'2  C8'  H8'1  106.18  3.000
 MRC  H8'2  C8'  C9'   109.40  3.000
 MRC  H8'1  C8'  C9'   106.91  3.000
 MRC  H8'2  C8'  C7'   110.88  3.000
 MRC  H8'1  C8'  C7'   109.47  3.000
 MRC  C9'   C8'  C7'   113.66  3.000
 MRC  H9'2  C9'  H9'1  107.89  3.000
 MRC  H9'2  C9'  O1A   109.78  3.000
 MRC  H9'1  C9'  O1A   109.84  3.000
 MRC  H9'2  C9'  C8'   110.75  3.000
 MRC  H9'1  C9'  C8'   110.57  3.000
 MRC  O1A   C9'  C8'   108.00  3.000
 MRC  C9'   O1A  C1    118.33  3.000
 MRC  C16   O5   C5    111.54  3.000
 MRC  HO7   O7   C7    109.00  3.000
 MRC  HO6   O6   C6    107.91  3.000
 MRC  C11   O10  C10    61.89  3.000
 MRC  H173  C17  H172  108.51  3.000
 MRC  H173  C17  H171  107.28  3.000
 MRC  H172  C17  H171  106.83  3.000
 MRC  H173  C17  C12   111.28  3.000
 MRC  H172  C17  C12   110.64  3.000
 MRC  H171  C17  C12   112.10  3.000
 MRC  HO13  O13  C13   108.00  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  CONST_01  HOP1  O1P  C1'  O1Q   180.00   0.0  0
 MRC  Var_01    C8    C16  O5   C5     65.37  30.0  1
 MRC  Var_02    C11   C10  C9   C8    100.94  30.0  3
 MRC  Var_03    O10   C11  C10  C9    103.75  30.0  1
 MRC  Var_04    C12   C11  O10  C10  -111.53  30.0  1
 MRC  Var_05    H10   C10  O10  C11   108.17  30.0  1
 MRC  Var_06    C5    C4   C3   C2    118.78  30.0  3
 MRC  Var_07    C4    C3   C2   C1   -178.70   0.0  2
 MRC  Var_08    C8'   C9'  O1A  C1    175.98  30.0  2
 MRC  Var_09    O1A   C1   C2   C3   -175.85  30.0  2
 MRC  Var_10    C4'   C3'  C2'  C1'   177.65  30.0  3
 MRC  Var_11    C3'   C2'  C1'  O1P    67.28  30.0  3
 MRC  Var_12    C5'   C4'  C3'  C2'   -65.69  30.0  3
 MRC  Var_13    C6'   C5'  C4'  C3'  -172.77  30.0  3
 MRC  Var_14    C7'   C6'  C5'  C4'  -173.83  30.0  3
 MRC  Var_15    C8'   C7'  C6'  C5'   -61.97  30.0  3
 MRC  Var_16    C9'   C8'  C7'  C6'  -173.61  30.0  3
 MRC  Var_17    O1A   C9'  C8'  C7'   -62.24  30.0  3
 MRC  Var_18    H151  C15  C3   C2    162.29  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-1  HOP1  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

