# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov  4 10:21:27 2020
#
#   Inital geometry file: a 185 line input string
#   Ligand name: 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
#
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
ACR        ACR '4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose' saccharide 87 44 .
2020-11-04 2020-11-04
;
CIF prepared directly in eLBOW
;
#
data_comp_ACR
#
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
ACR         C1A    C   CH1    0    .      -5.2830   -0.6160    0.4700
ACR         C2A    C   CH1    0    .      -5.7090   -2.0840    0.5380
ACR         C3A    C   CH1    0    .      -7.2070   -2.1400    0.8630
ACR         C4A    C   CH1    0    .      -7.9830   -1.5780   -0.3300
ACR         C5A    C   C      0    .      -7.4010   -0.2610   -0.7510
ACR         C6A    C   CH2    0    .      -8.2380    0.6330   -1.6300
ACR         C7A    C   C1     0    .      -6.2250    0.1560   -0.4070
ACR         O2A    O   OH1    0    .      -5.4670   -2.7130   -0.7230
ACR         O3A    O   OH1    0    .      -7.4760   -1.3520    2.0250
ACR         O4A    O   OH1    0    .      -7.9070   -2.5000   -1.4200
ACR         O6A    O   OH1    0    .      -7.5140    1.8310   -1.9180
ACR         C1B    C   CH1    0    .      -0.8660    2.2320    0.8090
ACR         C2B    C   CH1    0    .      -1.7920    1.8500    1.9660
ACR         C3B    C   CH1    0    .      -2.5210    0.5480    1.6180
ACR         C4B    C   CH1    0    .      -3.2810    0.7370    0.3030
ACR         C5B    C   CH1    0    .      -2.2970    1.1620   -0.7900
ACR         C6B    C   CH3    0    .      -3.0580    1.4110   -2.0940
ACR         N4B    N   NH1    0    .      -3.9230   -0.5280   -0.0800
ACR         O2B    O   OH1    0    .      -1.0210    1.6630    3.1540
ACR         O3B    O   OH1    0    .      -3.4420    0.2220    2.6610
ACR         O5B    O   O2     0    .      -1.6320    2.3620   -0.3900
ACR         C1C    C   CH1    0    .       3.9930    1.3850   -0.9270
ACR         C2C    C   CH1    0    .       3.4460    2.6800   -0.3200
ACR         C3C    C   CH1    0    .       2.2600    2.3480    0.5900
ACR         C4C    C   CH1    0    .       1.2020    1.5940   -0.2220
ACR         C5C    C   CH1    0    .       1.8360    0.3410   -0.8320
ACR         C6C    C   CH2    0    .       0.8010   -0.3850   -1.6940
ACR         O2C    O   OH1    0    .       4.4700    3.3190    0.4440
ACR         O3C    O   OH1    0    .       1.6970    3.5570    1.1030
ACR         O4C    O   O2     0    .       0.1230    1.2150    0.6350
ACR         O5C    O   O2     0    .       2.9500    0.7190   -1.6420
ACR         O6C    O   OH1    0    .       1.3620   -1.6050   -2.1850
ACR         C1D    C   CH1    0    .       7.4070   -2.4360    0.1070
ACR         C2D    C   CH1    0    .       7.5530   -1.3320   -0.9430
ACR         C3D    C   CH1    0    .       6.7100   -0.1230   -0.5230
ACR         C4D    C   CH1    0    .       5.2550   -0.5670   -0.3450
ACR         C5D    C   CH1    0    .       5.1980   -1.7010    0.6820
ACR         C6D    C   CH2    0    .       3.7550   -2.1910    0.8220
ACR         O1D    O   OH1    0    .       7.9100   -1.9710    1.3610
ACR         O2D    O   OH1    0    .       8.9250   -0.9450   -1.0410
ACR         O3D    O   OH1    0    .       6.7830    0.8840   -1.5330
ACR         O4D    O   O2     0    .       4.4730    0.5360    0.1170
ACR         O5D    O   O2     0    .       6.0270   -2.7800    0.2460
ACR         O6D    O   OH1    0    .       3.6850   -3.1810    1.8490
ACR         H1A    H   HCH1   0    .      -5.2930   -0.1900    1.4740
ACR         H2A    H   HCH1   0    .      -5.1450   -2.5930    1.3190
ACR         H3A    H   HCH1   0    .      -7.5050   -3.1730    1.0410
ACR         H4A    H   HCH1   0    .      -9.0260   -1.4390   -0.0490
ACR        H6A1    H   HCH2   0    .      -8.4690    0.1150   -2.5600
ACR        H6A2    H   HCH2   0    .      -9.1650    0.8840   -1.1140
ACR         H7A    H   H      0    .      -5.9020    1.1190   -0.7730
ACR        HOA2    H   HOH1   0    .      -5.7150   -3.6470   -0.7500
ACR        HOA3    H   HOH1   0    .      -8.4060   -1.3430    2.2870
ACR        HOA4    H   HOH1   0    .      -8.3770   -2.2100   -2.2130
ACR        HOA6    H   HOH1   0    .      -7.9930    2.4540   -2.4810
ACR         H1B    H   HCH1   0    .      -0.3770    3.1800    1.0330
ACR         H2B    H   HCH1   0    .      -2.5220    2.6440    2.1260
ACR         H3B    H   HCH1   0    .      -1.7950   -0.2580    1.5070
ACR         H4B    H   HCH1   0    .      -4.0410    1.5080    0.4280
ACR         H5B    H   HCH1   0    .      -1.5620    0.3720   -0.9440
ACR        H6B1    H   HCH3   0    .      -3.8520    2.1370   -1.9180
ACR        H6B2    H   HCH3   0    .      -2.3720    1.7990   -2.8470
ACR        H6B3    H   HCH3   0    .      -3.4930    0.4750   -2.4450
ACR         HN4    H   HNH1   0    .      -3.3650   -1.3180    0.2080
ACR        HOB2    H   HOH1   0    .      -0.5280    2.4470    3.4310
ACR        HOB3    H   HOH1   0    .      -3.0290    0.0950    3.5260
ACR         H1C    H   HCH1   0    .       4.8090    1.6200   -1.6090
ACR         H2C    H   HCH1   0    .       3.1170    3.3460   -1.1180
ACR         H3C    H   HCH1   0    .       2.5990    1.7220    1.4170
ACR         H4C    H   HCH1   0    .       0.8280    2.2380   -1.0180
ACR         H5C    H   HCH1   0    .       2.1730   -0.3210   -0.0340
ACR        H6C1    H   HCH2   0    .      -0.0810   -0.6070   -1.0930
ACR        H6C2    H   HCH2   0    .       0.5190    0.2490   -2.5340
ACR        HOC2    H   HOH1   0    .       5.2550    3.5550   -0.0700
ACR        HOC3    H   HOH1   0    .       2.3150    4.0890    1.6230
ACR        HOC6    H   HOH1   0    .       0.7600   -2.1190   -2.7410
ACR         H1D    H   HCH1   0    .       7.9710   -3.3140   -0.2070
ACR         H2D    H   HCH1   0    .       7.2070   -1.6990   -1.9090
ACR         H3D    H   HCH1   0    .       7.0880    0.2750    0.4190
ACR         H4D    H   HCH1   0    .       4.8620   -0.9190   -1.2990
ACR         H5D    H   HCH1   0    .       5.5520   -1.3370    1.6460
ACR        H6D1    H   HCH2   0    .       3.1100   -1.3510    1.0820
ACR        H6D2    H   HCH2   0    .       3.4250   -2.6230   -0.1230
ACR        HOD1    H   HOH1   0    .       7.8490   -2.6200    2.0750
ACR        HOD2    H   HOH1   0    .       9.5190   -1.6640   -1.2990
ACR        HOD3    H   HOH1   0    .       7.6780    1.2070   -1.7040
ACR        HOD6    H   HOH1   0    .       2.7970   -3.5370    1.9920
#
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
ACR   C1A     C2A   single        1.529 0.020     1.529
ACR   C1A     C7A   single        1.503 0.010     1.503
ACR   C1A     N4B   single        1.474 0.011     1.474
ACR   C1A     H1A   single        0.970 0.010     1.090
ACR   C2A     C3A   single        1.523 0.010     1.523
ACR   C2A     O2A   single        1.423 0.012     1.423
ACR   C2A     H2A   single        0.970 0.012     1.090
ACR   C3A     C4A   single        1.527 0.012     1.527
ACR   C3A     O3A   single        1.423 0.011     1.423
ACR   C3A     H3A   single        0.970 0.012     1.090
ACR   C4A     C5A   single        1.511 0.012     1.511
ACR   C4A     O4A   single        1.416 0.010     1.416
ACR   C4A     H4A   single        0.970 0.013     1.090
ACR   C5A     C6A   single        1.502 0.013     1.502
ACR   C5A     C7A   double        1.325 0.010     1.325
ACR   C6A     O6A   single        1.415 0.010     1.415
ACR   C6A    H6A1   single        0.970 0.020     1.090
ACR   C6A    H6A2   single        0.970 0.020     1.090
ACR   C7A     H7A   single        0.930 0.020     1.080
ACR   O2A    HOA2   single        0.850 0.020     0.980
ACR   O3A    HOA3   single        0.850 0.020     0.980
ACR   O4A    HOA4   single        0.850 0.020     0.980
ACR   O6A    HOA6   single        0.850 0.020     0.980
ACR   C1B     C2B   single        1.523 0.020     1.523
ACR   C1B     O5B   single        1.415 0.010     1.415
ACR   C1B     O4C   single        1.406 0.012     1.406
ACR   C1B     H1B   single        0.970 0.016     1.090
ACR   C2B     C3B   single        1.523 0.016     1.523
ACR   C2B     O2B   single        1.423 0.012     1.423
ACR   C2B     H2B   single        0.970 0.012     1.090
ACR   C3B     C4B   single        1.527 0.012     1.527
ACR   C3B     O3B   single        1.423 0.010     1.423
ACR   C3B     H3B   single        0.970 0.012     1.090
ACR   C4B     C5B   single        1.528 0.012     1.528
ACR   C4B     N4B   single        1.475 0.010     1.475
ACR   C4B     H4B   single        0.970 0.010     1.090
ACR   C5B     C6B   single        1.510 0.010     1.510
ACR   C5B     O5B   single        1.441 0.010     1.441
ACR   C5B     H5B   single        0.970 0.010     1.090
ACR   C6B    H6B1   single        0.970 0.010     1.090
ACR   C6B    H6B2   single        0.970 0.010     1.090
ACR   C6B    H6B3   single        0.970 0.010     1.090
ACR   N4B     HN4   single        0.890 0.010     1.040
ACR   O2B    HOB2   single        0.850 0.010     0.980
ACR   O3B    HOB3   single        0.850 0.010     0.980
ACR   C1C     C2C   single        1.523 0.010     1.523
ACR   C1C     O5C   single        1.415 0.010     1.415
ACR   C1C     O4D   single        1.406 0.012     1.406
ACR   C1C     H1C   single        0.970 0.016     1.090
ACR   C2C     C3C   single        1.523 0.016     1.523
ACR   C2C     O2C   single        1.423 0.012     1.423
ACR   C2C     H2C   single        0.970 0.012     1.090
ACR   C3C     C4C   single        1.521 0.012     1.521
ACR   C3C     O3C   single        1.423 0.011     1.423
ACR   C3C     H3C   single        0.970 0.012     1.090
ACR   C4C     C5C   single        1.523 0.012     1.523
ACR   C4C     O4C   single        1.435 0.011     1.435
ACR   C4C     H4C   single        0.970 0.011     1.090
ACR   C5C     C6C   single        1.511 0.011     1.511
ACR   C5C     O5C   single        1.436 0.015     1.436
ACR   C5C     H5C   single        0.970 0.011     1.090
ACR   C6C     O6C   single        1.421 0.011     1.421
ACR   C6C    H6C1   single        0.970 0.018     1.090
ACR   C6C    H6C2   single        0.970 0.018     1.090
ACR   O2C    HOC2   single        0.850 0.018     0.980
ACR   O3C    HOC3   single        0.850 0.018     0.980
ACR   O6C    HOC6   single        0.850 0.018     0.980
ACR   C1D     C2D   single        1.524 0.018     1.524
ACR   C1D     O1D   single        1.392 0.015     1.392
ACR   C1D     O5D   single        1.427 0.027     1.427
ACR   C1D     H1D   single        0.970 0.014     1.090
ACR   C2D     C3D   single        1.523 0.014     1.523
ACR   C2D     O2D   single        1.423 0.012     1.423
ACR   C2D     H2D   single        0.970 0.012     1.090
ACR   C3D     C4D   single        1.521 0.012     1.521
ACR   C3D     O3D   single        1.423 0.011     1.423
ACR   C3D     H3D   single        0.970 0.012     1.090
ACR   C4D     C5D   single        1.523 0.012     1.523
ACR   C4D     O4D   single        1.435 0.011     1.435
ACR   C4D     H4D   single        0.970 0.011     1.090
ACR   C5D     C6D   single        1.511 0.011     1.511
ACR   C5D     O5D   single        1.436 0.015     1.436
ACR   C5D     H5D   single        0.970 0.011     1.090
ACR   C6D     O6D   single        1.421 0.011     1.421
ACR   C6D    H6D1   single        0.970 0.018     1.090
ACR   C6D    H6D2   single        0.970 0.018     1.090
ACR   O1D    HOD1   single        0.850 0.018     0.980
ACR   O2D    HOD2   single        0.850 0.018     0.980
ACR   O3D    HOD3   single        0.850 0.018     0.980
ACR   O6D    HOD6   single        0.850 0.018     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
ACR   H1A     C1A     N4B         124.24 3.000
ACR   H1A     C1A     C7A         124.24 3.000
ACR   N4B     C1A     C7A         109.35 3.000
ACR   H1A     C1A     C2A         124.24 3.000
ACR   N4B     C1A     C2A         109.37 3.000
ACR   C7A     C1A     C2A         111.52 1.000
ACR   H2A     C2A     O2A         124.99 3.000
ACR   H2A     C2A     C3A         124.99 3.000
ACR   O2A     C2A     C3A         110.01 1.941
ACR   H2A     C2A     C1A         124.99 3.000
ACR   O2A     C2A     C1A         109.64 2.193
ACR   C3A     C2A     C1A         108.44 3.000
ACR   H3A     C3A     O3A         125.27 3.000
ACR   H3A     C3A     C4A         125.27 3.000
ACR   O3A     C3A     C4A         109.47 1.986
ACR   H3A     C3A     C2A         125.27 3.000
ACR   O3A     C3A     C2A         110.01 1.941
ACR   C4A     C3A     C2A         110.13 1.457
ACR   H4A     C4A     O4A         124.66 3.000
ACR   H4A     C4A     C5A         124.66 3.000
ACR   O4A     C4A     C5A         110.68 2.181
ACR   H4A     C4A     C3A         124.66 3.000
ACR   O4A     C4A     C3A         110.85 1.986
ACR   C5A     C4A     C3A         112.90 1.000
ACR   C7A     C5A     C6A         123.24 2.600
ACR   C7A     C5A     C4A         121.94 2.037
ACR   C6A     C5A     C4A         115.03 2.148
ACR  H6A2     C6A    H6A1         109.47 3.000
ACR  H6A2     C6A     O6A         109.46 3.000
ACR  H6A1     C6A     O6A         109.51 3.000
ACR  H6A2     C6A     C5A         109.43 3.000
ACR  H6A1     C6A     C5A         109.48 3.000
ACR   O6A     C6A     C5A         112.55 1.982
ACR   H7A     C7A     C5A         117.67 3.000
ACR   H7A     C7A     C1A         117.67 3.000
ACR   C5A     C7A     C1A         124.66 1.000
ACR  HOA2     O2A     C2A         113.97 3.000
ACR  HOA3     O3A     C3A         114.00 3.000
ACR  HOA4     O4A     C4A         113.97 3.000
ACR  HOA6     O6A     C6A         113.99 3.000
ACR   H1B     C1B     O4C         125.12 3.000
ACR   H1B     C1B     O5B         125.12 3.000
ACR   O4C     C1B     O5B         109.77 2.243
ACR   H1B     C1B     C2B         125.12 3.000
ACR   O4C     C1B     C2B         108.25 1.551
ACR   O5B     C1B     C2B         110.27 1.374
ACR   H2B     C2B     O2B         124.99 3.000
ACR   H2B     C2B     C3B         124.99 3.000
ACR   O2B     C2B     C3B         110.01 1.941
ACR   H2B     C2B     C1B         124.99 3.000
ACR   O2B     C2B     C1B         109.89 1.834
ACR   C3B     C2B     C1B         110.03 1.468
ACR   H3B     C3B     O3B         125.22 3.000
ACR   H3B     C3B     C4B         125.22 3.000
ACR   O3B     C3B     C4B         109.56 1.987
ACR   H3B     C3B     C2B         125.22 3.000
ACR   O3B     C3B     C2B         110.01 1.941
ACR   C4B     C3B     C2B         110.15 1.361
ACR   H4B     C4B     N4B         123.88 3.000
ACR   H4B     C4B     C5B         123.88 3.000
ACR   N4B     C4B     C5B         109.50 3.000
ACR   H4B     C4B     C3B         123.88 3.000
ACR   N4B     C4B     C3B         112.25 4.153
ACR   C5B     C4B     C3B         110.11 1.032
ACR   H5B     C5B     O5B         126.59 3.000
ACR   H5B     C5B     C6B         126.59 3.000
ACR   O5B     C5B     C6B         106.83 1.621
ACR   H5B     C5B     C4B         126.59 3.000
ACR   O5B     C5B     C4B         110.06 1.459
ACR   C6B     C5B     C4B         112.96 1.000
ACR  H6B3     C6B    H6B2         109.53 3.000
ACR  H6B3     C6B    H6B1         109.46 3.000
ACR  H6B2     C6B    H6B1         109.44 3.000
ACR  H6B3     C6B     C5B         109.46 3.000
ACR  H6B2     C6B     C5B         109.49 3.000
ACR  H6B1     C6B     C5B         109.45 3.000
ACR   HN4     N4B     C4B         110.98 3.000
ACR   HN4     N4B     C1A         110.98 3.000
ACR   C4B     N4B     C1A         111.00 3.000
ACR  HOB2     O2B     C2B         114.04 3.000
ACR  HOB3     O3B     C3B         114.05 3.000
ACR   C5B     O5B     C1B         113.69 1.570
ACR   H1C     C1C     O4D         125.12 3.000
ACR   H1C     C1C     O5C         125.12 3.000
ACR   O4D     C1C     O5C         109.77 2.243
ACR   H1C     C1C     C2C         125.12 3.000
ACR   O4D     C1C     C2C         108.25 1.551
ACR   O5C     C1C     C2C         110.27 1.374
ACR   H2C     C2C     O2C         124.99 3.000
ACR   H2C     C2C     C3C         124.99 3.000
ACR   O2C     C2C     C3C         110.01 1.941
ACR   H2C     C2C     C1C         124.99 3.000
ACR   O2C     C2C     C1C         109.89 1.834
ACR   C3C     C2C     C1C         110.03 1.468
ACR   H3C     C3C     O3C         124.89 3.000
ACR   H3C     C3C     C4C         124.89 3.000
ACR   O3C     C3C     C4C         110.22 2.218
ACR   H3C     C3C     C2C         124.89 3.000
ACR   O3C     C3C     C2C         110.01 1.941
ACR   C4C     C3C     C2C         110.19 1.564
ACR   H4C     C4C     O4C         125.35 3.000
ACR   H4C     C4C     C5C         125.35 3.000
ACR   O4C     C4C     C5C         109.30 2.262
ACR   H4C     C4C     C3C         125.35 3.000
ACR   O4C     C4C     C3C         107.93 2.610
ACR   C5C     C4C     C3C         110.92 1.346
ACR   H5C     C5C     O5C         126.62 3.000
ACR   H5C     C5C     C6C         126.62 3.000
ACR   O5C     C5C     C6C         106.76 1.431
ACR   H5C     C5C     C4C         126.62 3.000
ACR   O5C     C5C     C4C         109.53 1.492
ACR   C6C     C5C     C4C         113.36 1.702
ACR  H6C2     C6C    H6C1         109.52 3.000
ACR  H6C2     C6C     O6C         109.47 3.000
ACR  H6C1     C6C     O6C         109.45 3.000
ACR  H6C2     C6C     C5C         109.47 3.000
ACR  H6C1     C6C     C5C         109.47 3.000
ACR   O6C     C6C     C5C         111.43 1.958
ACR  HOC2     O2C     C2C         113.99 3.000
ACR  HOC3     O3C     C3C         114.00 3.000
ACR   C4C     O4C     C1B         117.20 1.842
ACR   C5C     O5C     C1C         113.05 1.569
ACR   H1D     C1D     O5D         124.93 3.000
ACR   H1D     C1D     O1D         124.93 3.000
ACR   O5D     C1D     O1D         110.13 2.771
ACR   H1D     C1D     C2D         124.93 3.000
ACR   O5D     C1D     C2D         109.79 1.307
ACR   O1D     C1D     C2D         109.25 2.306
ACR   H2D     C2D     O2D         124.99 3.000
ACR   H2D     C2D     C3D         124.99 3.000
ACR   O2D     C2D     C3D         110.01 1.941
ACR   H2D     C2D     C1D         124.99 3.000
ACR   O2D     C2D     C1D         109.53 1.888
ACR   C3D     C2D     C1D         110.64 1.472
ACR   H3D     C3D     O3D         124.89 3.000
ACR   H3D     C3D     C4D         124.89 3.000
ACR   O3D     C3D     C4D         110.22 2.218
ACR   H3D     C3D     C2D         124.89 3.000
ACR   O3D     C3D     C2D         110.01 1.941
ACR   C4D     C3D     C2D         110.19 1.564
ACR   H4D     C4D     O4D         125.35 3.000
ACR   H4D     C4D     C5D         125.35 3.000
ACR   O4D     C4D     C5D         109.30 2.262
ACR   H4D     C4D     C3D         125.35 3.000
ACR   O4D     C4D     C3D         107.93 2.610
ACR   C5D     C4D     C3D         110.92 1.346
ACR   H5D     C5D     O5D         126.62 3.000
ACR   H5D     C5D     C6D         126.62 3.000
ACR   O5D     C5D     C6D         106.76 1.431
ACR   H5D     C5D     C4D         126.62 3.000
ACR   O5D     C5D     C4D         109.53 1.492
ACR   C6D     C5D     C4D         113.36 1.702
ACR  H6D2     C6D    H6D1         109.44 3.000
ACR  H6D2     C6D     O6D         109.50 3.000
ACR  H6D1     C6D     O6D         109.48 3.000
ACR  H6D2     C6D     C5D         109.45 3.000
ACR  H6D1     C6D     C5D         109.44 3.000
ACR   O6D     C6D     C5D         111.43 1.958
ACR  HOD2     O2D     C2D         113.98 3.000
ACR  HOD3     O3D     C3D         114.08 3.000
ACR   C4D     O4D     C1C         117.20 1.842
ACR   C5D     O5D     C1D         113.37 1.619
ACR  HOD6     O6D     C6D         113.98 3.000
ACR  HOC6     O6C     C6C         113.99 3.000
ACR  HOD1     O1D     C1D         114.05 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
ACR Var_01         C4A     C5A     C7A     C1A          -0.47  30.0 1
ACR Var_02         O6A     C6A     C5A     C4A         179.96  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
ACR chir_01   C1A     C2A     C7A     N4B   positiv
ACR chir_02   C2A     O2A     C1A     C3A   negativ
ACR chir_03   C3A     O3A     C2A     C4A   positiv
ACR chir_04   C4A     O4A     C3A     C5A   negativ
ACR chir_05   C1B     C2B     O5B     O4C   positiv
ACR chir_06   C2B     O2B     C1B     C3B   negativ
ACR chir_07   C3B     O3B     C2B     C4B   positiv
ACR chir_08   C4B     N4B     C5B     C3B   positiv
ACR chir_09   C5B     O5B     C4B     C6B   negativ
ACR chir_10   C1C     C2C     O5C     O4D   positiv
ACR chir_11   C2C     O2C     C1C     C3C   negativ
ACR chir_12   C3C     O3C     C2C     C4C   positiv
ACR chir_13   C4C     O4C     C5C     C3C   positiv
ACR chir_14   C5C     O5C     C4C     C6C   negativ
ACR chir_15   C1D     C2D     O1D     O5D   negativ
ACR chir_16   C2D     O2D     C1D     C3D   negativ
ACR chir_17   C3D     O3D     C2D     C4D   positiv
ACR chir_18   C4D     O4D     C5D     C3D   positiv
ACR chir_19   C5D     O5D     C4D     C6D   negativ
