# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Oct  8 14:08:12 2018
#
#   Inital geometry file: a 214 line input string
#   Ligand name: (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CCC(O)=O)[C@H]3C=C[C@H](OC(=C)C(O)=O)[C@@H](O)[C@@H]3C(O)=O
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Mon Oct  8 14:12:35 2018
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
TOI TOI '(1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid' ligand 78 49 . 
2018-10-08 2018-10-08
;
CIF prepared directly in eLBOW
;
#
data_comp_TOI
#
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
TOI         O2P    O   OC    -1    .         -2.8582   -7.1938   -0.1776
TOI         C1P    C   C     0     .         -2.3915   -6.1008   -0.7148
TOI         O1P    O   O     0     .         -1.1934   -5.8486   -0.8001
TOI         C2P    C   C     0     .         -3.4427   -5.0756   -0.9966
TOI         C3P    C   C2    0     .         -4.7381   -5.2764   -0.7400
TOI         O3P    O   O2    0     .         -3.0647   -3.8912   -1.5604
TOI         C5I    C   CH1   0     .         -3.2568   -2.7829   -0.8374
TOI         C6I    C   CH1   0     .         -3.7774   -1.9354   -1.7231
TOI         O3I    O   OH1   0     .         -4.9927   -2.1423   -1.7488
TOI         C1I    C   CH1   0     .         -3.6603   -0.7231   -1.0017
TOI         CI     C   C     0     .         -4.7005    0.1799   -1.3975
TOI         O2I    O   OC    -1    .         -5.7505    0.1144   -0.6350
TOI         O1I    O   O     0     .         -4.5948    0.9350   -2.3563
TOI         C4I    C   C1    0     .         -1.9679   -2.3800   -0.5466
TOI         C3I    C   C1    0     .         -1.5845   -1.1241   -0.7423
TOI         C2I    C   CH1   0     .         -2.4959   -0.1989   -1.2600
TOI         C21    C   CT    0     .         -2.4380    0.7091   -0.3908
TOI         C3     C   CH2   0     .         -3.1088    0.2558    0.8453
TOI         C41    C   CH2   0     .         -2.0808   -0.3948    1.7799
TOI         C51    C   C     0     .         -2.6685   -0.7582    3.1212
TOI         O3     O   O     0     .         -3.8431   -0.6419    3.3840
TOI         O4     O   OC    -1    .         -1.7901   -1.2489    3.9548
TOI         O5     O   OH1   0     .         -3.0842    1.8554   -0.8720
TOI         C2     C   CR5   0     .         -1.0373    1.0250   -0.1070
TOI         S1     S   S2    0     .          0.2926    0.3064   -0.8906
TOI         N3     N   NR5   1     .         -0.6321    1.9598    0.7162
TOI         C35    C   CH2   0     .         -1.6319    2.8011    1.4484
TOI         C5'    C   C     0     .         -2.1685    3.9584    0.6283
TOI         C4'    C   C     0     .         -1.4463    5.1902    0.4311
TOI         N4'    N   N     0     .         -0.2402    5.4093    0.9942
TOI         N3'    N   N     0     .         -1.9516    6.1756   -0.3270
TOI         C2'    C   C     0     .         -3.1356    5.9706   -0.9096
TOI         C2A    C   CH3   0     .         -3.6801    7.0754   -1.7555
TOI         N1'    N   NH1   0     .         -3.8912    4.8441   -0.7907
TOI         C6'    C   C1    0     .         -3.3650    3.8652   -0.0296
TOI         C4     C   CR5   0     .          0.7459    2.1120    0.8303
TOI         C4A    C   CH3   0     .          1.3489    3.0990    1.7662
TOI         C5     C   CR5   0     .          1.3973    1.2272    0.0774
TOI         C5A    C   CH2   0     .          2.8628    1.1163   -0.1719
TOI         C5B    C   CH2   0     .          3.5090    0.0575    0.6464
TOI         O5G    O   O2    0     .          4.8926    0.0022    0.3053
TOI         P1     P   P     0     .          6.0308   -0.3029    1.3156
TOI         O13    O   O     0     .          5.9832    0.6582    2.4409
TOI         O12    O   OP    -1    .          5.9496   -1.7686    1.7150
TOI         O11    O   O2    0     .          7.3040   -0.1298    0.4702
TOI         P2     P   P     0     .          8.8602   -0.2174    0.6193
TOI         O23    O   OP    -1    .          9.2519    1.0975    1.2981
TOI         O21    O   O     0     .          9.2611   -1.4266    1.3852
TOI         O22    O   OP    -1    .          9.3835   -0.2034   -0.8243
TOI         H2     H   H     0     .         -5.3611   -4.6104   -0.9360
TOI         H3     H   H     0     .         -5.0212   -6.0907   -0.3737
TOI         H4     H   HCH1  0     .         -3.8260   -2.9126   -0.0269
TOI         H5     H   HCH1  0     .         -3.3477   -1.9439   -2.6014
TOI         H6     H   HOH1  0     .         -5.3211   -2.2117   -2.5475
TOI         H7     H   HCH1  0     .         -3.7315   -0.9035   -0.0609
TOI         H9     H   H     0     .         -1.3724   -2.9897   -0.1200
TOI         H11    H   H     0     .         -0.6984   -0.8811   -0.6092
TOI         H13    H   HCH1  0     .         -2.3429    0.0838   -2.2110
TOI         H14    H   HCH2  0     .         -3.5193    1.0257    1.2956
TOI         H15    H   HCH2  0     .         -3.7910   -0.3868    0.6231
TOI         H16    H   HCH2  0     .         -1.7237   -1.2345    1.3418
TOI         H17    H   HCH2  0     .         -1.3413    0.2287    1.9184
TOI         H19    H   HOH1  0     .         -3.7216    2.1174   -0.3869
TOI         H20    H   HCH2  0     .         -2.3868    2.2309    1.7181
TOI         H21    H   HCH2  0     .         -1.2130    3.1560    2.2446
TOI         H22    H   H     0     .          0.1254    4.7905    1.5149
TOI         H24    H   HCH3  0     .         -3.0462    7.8415   -1.7495
TOI         H25    H   HCH3  0     .         -3.7927    6.7625   -2.6542
TOI         H26    H   HCH3  0     .         -4.5369    7.3614   -1.4036
TOI         H27    H   H     0     .         -3.8686    3.0875    0.0898
TOI         H28    H   HCH3  0     .          1.6549    2.6325    2.5849
TOI         H29    H   HCH3  0     .          2.1062    3.5330    1.3360
TOI         H30    H   HCH3  0     .          0.6855    3.7662    2.0035
TOI         H31    H   HCH2  0     .          3.0032    0.9141   -1.1050
TOI         H32    H   HCH2  0     .          3.2881    1.9811    0.0338
TOI         H33    H   HCH2  0     .          3.4113    0.2714    1.5987
TOI         H34    H   HCH2  0     .          3.0916   -0.8009    0.4594
TOI         H10    H   HNH1  0     .         -4.6580    4.7558   -1.1942
#
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
TOI   N1'     C6'   single        1.337 0.02   1.337
TOI   N1'     C2'   single        1.339 0.011   1.339
TOI   C2A     C2'   single        1.494 0.01   1.494
TOI   C6'     C5'   double        1.377 0.012   1.377
TOI   C2'     N3'   double        1.336 0.013   1.336
TOI   C4A     C4    single        1.490 0.01   1.49
TOI   C5'     C35   single        1.504 0.01   1.504
TOI   C5'     C4'   single        1.427 0.01   1.427
TOI   N3'     C4'   single        1.345 0.01   1.345
TOI   C35     N3    single        1.470 0.011   1.47
TOI   C4      N3    aromatic      1.397 0.01   1.397
TOI   C4      C5    aromatic      1.353 0.011   1.353
TOI   C4'     N4'   double        1.337 0.01   1.337
TOI   C5A     C5    single        1.503 0.014   1.503
TOI   C5A     C5B   single        1.511 0.012   1.511
TOI   N3      C2    aromatic      1.290 0.011   1.29
TOI   O13     P1    deloc         1.479 0.011   1.479
TOI   O1I     CI    deloc         1.214 0.023   1.214
TOI   O5G     C5B   single        1.449 0.02   1.449
TOI   O5G     P1    single        1.575 0.016   1.575
TOI   C5      S1    aromatic      1.739 0.01   1.739
TOI   O12     P1    deloc         1.527 0.013   1.527
TOI   P1      O11   single        1.592 0.032   1.592
TOI   CI      O2I   deloc         1.306 0.011   1.306
TOI   CI      C1I   single        1.505 0.023   1.505
TOI   C2      S1    aromatic      1.706 0.016   1.706
TOI   C2      C21   single        1.507 0.01   1.507
TOI   O21     P2    deloc         1.492 0.01   1.492
TOI   O5      C21   single        1.424 0.036   1.424
TOI   C2I     C21   single        1.530 0.022   1.53
TOI   C2I     C1I   single        1.553 0.022   1.553
TOI   C2I     C3I   single        1.496 0.01   1.496
TOI   C21     C3    single        1.549 0.016   1.549
TOI   O11     P2    single        1.587 0.018   1.587
TOI   C1I     C6I   single        1.536 0.016   1.536
TOI   C3I     C4I   double        1.322 0.01   1.322
TOI   P2      O23   deloc         1.532 0.017   1.532
TOI   P2      O22   deloc         1.532 0.03   1.532
TOI   C6I     O3I   single        1.423 0.03   1.423
TOI   C6I     C5I   single        1.521 0.012   1.521
TOI   C4I     C5I   single        1.495 0.011   1.495
TOI   C3      C41   single        1.528 0.01   1.528
TOI   C41     C51   single        1.501 0.012   1.501
TOI   C5I     O3P   single        1.458 0.011   1.458
TOI   O3P     C2P   single        1.360 0.014   1.36
TOI   C51     O3    deloc         1.214 0.014   1.214
TOI   C51     O4    deloc         1.307 0.02   1.307
TOI   C2P     C3P   double        1.316 0.023   1.316
TOI   C2P     C1P   single        1.490 0.022   1.49
TOI   O1P     C1P   deloc         1.224 0.01   1.224
TOI   C1P     O2P   deloc         1.308 0.021   1.308
TOI   C3P     H2    single        0.930 0.024   1.08
TOI   C3P     H3    single        0.930 0.024   1.08
TOI   C5I     H4    single        0.970 0.024   1.09
TOI   C6I     H5    single        0.970 0.024   1.09
TOI   O3I     H6    single        0.850 0.024   0.98
TOI   C1I     H7    single        0.970 0.024   1.09
TOI   C4I     H9    single        0.930 0.024   1.08
TOI   C3I     H11   single        0.930 0.024   1.08
TOI   C2I     H13   single        0.970 0.024   1.09
TOI   C3      H14   single        0.970 0.024   1.09
TOI   C3      H15   single        0.970 0.024   1.09
TOI   C41     H16   single        0.970 0.024   1.09
TOI   C41     H17   single        0.970 0.024   1.09
TOI   O5      H19   single        0.850 0.024   0.98
TOI   C35     H20   single        0.970 0.024   1.09
TOI   C35     H21   single        0.970 0.024   1.09
TOI   N4'     H22   single        0.890 0.024   1.04
TOI   C2A     H24   single        0.970 0.024   1.09
TOI   C2A     H25   single        0.970 0.024   1.09
TOI   C2A     H26   single        0.970 0.024   1.09
TOI   C6'     H27   single        0.930 0.024   1.08
TOI   C4A     H28   single        0.970 0.024   1.09
TOI   C4A     H29   single        0.970 0.024   1.09
TOI   C4A     H30   single        0.970 0.024   1.09
TOI   C5A     H31   single        0.970 0.024   1.09
TOI   C5A     H32   single        0.970 0.024   1.09
TOI   C5B     H33   single        0.970 0.024   1.09
TOI   C5B     H34   single        0.970 0.024   1.09
TOI   N1'     H10   single        0.860 0.024   1.02
#
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
TOI   C2P     C1P     O1P         122.07 1.172
TOI   O1P     C1P     O2P         123.25 1.781
TOI   C2P     C1P     O2P         113.54 1.211
TOI   O3P     C2P     C3P         119.97 3.0
TOI   C3P     C2P     C1P         123.47 1.267
TOI   O3P     C2P     C1P         120.02 3.0
TOI   H3      C3P     H2          120.07 3.0
TOI   H3      C3P     C2P         119.94 3.0
TOI   H2      C3P     C2P         119.99 3.0
TOI   C5I     O3P     C2P         117.00 3.0
TOI   H4      C5I     C4I         124.22 3.0
TOI   H4      C5I     C6I         124.22 3.0
TOI   C4I     C5I     C6I         111.57 1.0
TOI   H4      C5I     O3P         124.22 3.0
TOI   C4I     C5I     O3P         109.01 2.153
TOI   C6I     C5I     O3P         105.86 1.0
TOI   H5      C6I     C1I         125.23 3.0
TOI   H5      C6I     O3I         125.23 3.0
TOI   C1I     C6I     O3I         109.54 2.052
TOI   H5      C6I     C5I         125.23 3.0
TOI   O3I     C6I     C5I         110.63 1.235
TOI   C1I     C6I     C5I         108.38 3.0
TOI   H6      O3I     C6I         113.96 3.0
TOI   H7      C1I     C2I         109.67 3.0
TOI   H7      C1I     CI          109.63 3.0
TOI   C2I     C1I     CI          109.81 3.0
TOI   H7      C1I     C6I         109.60 3.0
TOI   C2I     C1I     C6I         108.46 3.0
TOI   CI      C1I     C6I         109.64 3.0
TOI   O1I     CI      O2I         124.31 1.449
TOI   O2I     CI      C1I         113.52 2.344
TOI   O1I     CI      C1I         123.16 2.111
TOI   H9      C4I     C3I         119.47 3.0
TOI   H9      C4I     C5I         119.47 3.0
TOI   C3I     C4I     C5I         121.06 3.166
TOI   H11     C3I     C2I         120.17 3.0
TOI   H11     C3I     C4I         120.17 3.0
TOI   C2I     C3I     C4I         119.67 3.722
TOI   H13     C2I     C21         126.52 3.0
TOI   H13     C2I     C3I         126.52 3.0
TOI   C21     C2I     C3I         109.43 3.0
TOI   H13     C2I     C1I         126.52 3.0
TOI   C3I     C2I     C1I         106.95 1.0
TOI   C21     C2I     C1I         109.37 3.0
TOI   C2      C21     O5          109.52 3.0
TOI   O5      C21     C3          109.43 3.0
TOI   C2      C21     C3          109.47 3.0
TOI   C3      C21     C2I         109.44 3.0
TOI   O5      C21     C2I         109.50 3.0
TOI   C2      C21     C2I         109.48 3.0
TOI   H15     C3      H14         109.46 3.0
TOI   H15     C3      C41         109.42 3.0
TOI   H14     C3      C41         109.48 3.0
TOI   H15     C3      C21         109.49 3.0
TOI   H14     C3      C21         109.50 3.0
TOI   C41     C3      C21         109.47 3.0
TOI   H17     C41     H16         109.44 3.0
TOI   H17     C41     C51         109.44 3.0
TOI   H16     C41     C51         109.49 3.0
TOI   H17     C41     C3          109.47 3.0
TOI   H16     C41     C3          109.50 3.0
TOI   C51     C41     C3          112.89 2.046
TOI   O4      C51     O3          123.58 1.673
TOI   O4      C51     C41         113.59 2.326
TOI   O3      C51     C41         123.44 2.136
TOI   H19     O5      C21         113.97 3.0
TOI   N3      C2      S1          110.19 3.0
TOI   S1      C2      C21         124.94 3.0
TOI   N3      C2      C21         124.87 3.0
TOI   C5      S1      C2           90.29 3.0
TOI   C4      N3      C35         124.70 1.378
TOI   C4      N3      C2          117.07 3.0
TOI   C35     N3      C2          121.47 3.0
TOI   H21     C35     H20         109.46 3.0
TOI   H21     C35     C5'         109.42 3.0
TOI   H20     C35     C5'         109.49 3.0
TOI   H21     C35     N3          109.50 3.0
TOI   H20     C35     N3          109.51 3.0
TOI   C5'     C35     N3          113.93 1.0
TOI   C6'     C5'     C4'         115.50 1.0
TOI   C4'     C5'     C35         123.03 1.0
TOI   C6'     C5'     C35         120.87 1.274
TOI   N3'     C4'     N4'         117.10 1.261
TOI   N4'     C4'     C5'         122.04 1.022
TOI   N3'     C4'     C5'         121.39 1.0
TOI   H22     N4'     C4'         120.00 3.0
TOI   C2'     N3'     C4'         118.07 1.0
TOI   N1'     C2'     C2A         117.31 1.0
TOI   C2A     C2'     N3'         117.21 1.174
TOI   N1'     C2'     N3'         125.71 1.066
TOI   H26     C2A     H25         109.45 3.0
TOI   H26     C2A     H24         109.47 3.0
TOI   H25     C2A     H24         109.43 3.0
TOI   H26     C2A     C2'         109.52 3.0
TOI   H25     C2A     C2'         109.47 3.0
TOI   H24     C2A     C2'         109.49 3.0
TOI   H10     N1'     C6'         122.04 3.0
TOI   H10     N1'     C2'         122.04 3.0
TOI   C6'     N1'     C2'         115.93 1.255
TOI   H27     C6'     N1'         117.73 3.0
TOI   H27     C6'     C5'         117.73 3.0
TOI   N1'     C6'     C5'         124.54 1.01
TOI   C5      C4      C4A         127.63 1.696
TOI   C5      C4      N3          111.89 1.0
TOI   C4A     C4      N3          122.28 1.0
TOI   H30     C4A     H29         109.46 3.0
TOI   H30     C4A     H28         109.47 3.0
TOI   H29     C4A     H28         109.54 3.0
TOI   H30     C4A     C4          109.47 3.0
TOI   H29     C4A     C4          109.43 3.0
TOI   H28     C4A     C4          109.45 3.0
TOI   C5A     C5      C4          128.26 1.0
TOI   C5A     C5      S1          119.14 1.845
TOI   C4      C5      S1          110.44 1.0
TOI   H32     C5A     H31         109.50 3.0
TOI   H32     C5A     C5B         109.45 3.0
TOI   H31     C5A     C5B         109.47 3.0
TOI   H32     C5A     C5          109.52 3.0
TOI   H31     C5A     C5          109.44 3.0
TOI   C5B     C5A     C5          113.13 1.004
TOI   H34     C5B     H33         109.48 3.0
TOI   H34     C5B     O5G         109.49 3.0
TOI   H33     C5B     O5G         109.50 3.0
TOI   H34     C5B     C5A         109.47 3.0
TOI   H33     C5B     C5A         109.44 3.0
TOI   O5G     C5B     C5A         108.47 1.091
TOI   P1      O5G     C5B         124.29 1.0
TOI   O11     P1      O12         106.94 1.88
TOI   O11     P1      O13         111.24 2.719
TOI   O12     P1      O13         114.39 3.995
TOI   O11     P1      O5G         102.67 2.38
TOI   O12     P1      O5G         108.19 3.739
TOI   O13     P1      O5G         109.31 3.698
TOI   P2      O11     P1          139.87 1.0
TOI   O22     P2      O21         113.35 2.517
TOI   O22     P2      O23         108.49 3.002
TOI   O21     P2      O23         113.35 2.517
TOI   O22     P2      O11         104.26 1.332
TOI   O23     P2      O11         104.26 1.332
TOI   O21     P2      O11         111.16 1.818
#
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
TOI CONST_01   C5      C4      N3      C2            0.00   0.0 0
TOI CONST_02   C4      C5      S1      C2            0.00   0.0 0
TOI CONST_03   N3      C4      C5      S1            0.00   0.0 0
TOI CONST_04   C4      N3      C2      S1            0.00   0.0 0
TOI CONST_05   C5      S1      C2      N3            0.00   0.0 0
TOI CONST_06   C2'     N3'     C4'     C5'           0.00   0.0 0
TOI CONST_07   N1'     C2'     N3'     C4'           0.00   0.0 0
TOI CONST_08   C6'     N1'     C2'     N3'           0.00   0.0 0
TOI CONST_09   C4      N3      C2      C21         180.00   0.0 0
TOI CONST_10   C5      S1      C2      C21         180.00   0.0 0
TOI CONST_11   C4A     C4      N3      C2          180.00   0.0 0
TOI CONST_12   C5A     C5      S1      C2          180.00   0.0 0
TOI CONST_13   C4A     C4      C5      S1          180.00   0.0 0
TOI CONST_14   C35     N3      C2      S1          180.00   0.0 0
TOI CONST_15   C5A     C5      C4      N3          180.00   0.0 0
TOI CONST_16   C5      C4      N3      C35         180.00   0.0 0
TOI CONST_17   C2A     C2'     N3'     C4'         180.00   0.0 0
TOI CONST_18   C2'     N3'     C4'     N4'         180.00   0.0 0
TOI CONST_19   C6'     N1'     C2'     C2A         180.00   0.0 0
TOI CONST_20   H10     N1'     C2'     N3'         180.00   0.0 0
TOI CONST_21   H22     N4'     C4'     C5'         180.00   0.0 0
TOI   Var_01   C2I     C3I     C4I     C5I          -0.56  30.0 1
TOI   Var_02   C5'     C35     N3      C2          -82.14  30.0 1
TOI   Var_03   C6'     C5'     C35     N3           98.07  30.0 2
TOI   Var_04   C5B     C5A     C5      S1          -90.57  30.0 2
TOI   Var_05   H28     C4A     C4      N3          100.20  30.0 2
TOI   Var_06   H24     C2A     C2'     N3'           0.02  30.0 3
TOI   Var_07   O5G     C5B     C5A     C5          179.99  30.0 3
TOI   Var_08   O3P     C2P     C1P     O2P        -180.00  30.0 3
TOI   Var_09   C51     C41     C3      C21         174.23  30.0 3
TOI   Var_10   O3      C51     C41     C3            5.19  30.0 3
TOI   Var_11   O13     P1      O5G     C5B         -55.07  30.0 3
TOI   Var_12   O21     P2      O11     P1           44.97  30.0 3
TOI   Var_13   H2      C3P     C2P     C1P         173.47   0.0 2
#
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
TOI plan-1    C21 0.020
TOI plan-1    C2  0.020
TOI plan-1    S1  0.020
TOI plan-1    N3  0.020
TOI plan-1    C35 0.020
TOI plan-1    C4  0.020
TOI plan-1    C4A 0.020
TOI plan-1    C5  0.020
TOI plan-1    C5A 0.020
TOI plan-2    C1P 0.020
TOI plan-2    C2P 0.020
TOI plan-2    C3P 0.020
TOI plan-2    O3P 0.020
TOI plan-2    H2  0.020
TOI plan-2    H3  0.020
TOI plan-3    C35 0.020
TOI plan-3    C5' 0.020
TOI plan-3    C4' 0.020
TOI plan-3    N4' 0.020
TOI plan-3    N3' 0.020
TOI plan-3    C2' 0.020
TOI plan-3    C2A 0.020
TOI plan-3    N1' 0.020
TOI plan-3    C6' 0.020
TOI plan-3    H22 0.020
TOI plan-3    H27 0.020
TOI plan-3    H10 0.020
TOI plan-4    O2P 0.020
TOI plan-4    C1P 0.020
TOI plan-4    O1P 0.020
TOI plan-4    C2P 0.020
TOI plan-5    C1I 0.020
TOI plan-5    CI  0.020
TOI plan-5    O2I 0.020
TOI plan-5    O1I 0.020
TOI plan-6    C41 0.020
TOI plan-6    C51 0.020
TOI plan-6    O3  0.020
TOI plan-6    O4  0.020
#
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
TOI chir_01   C5I     C6I     C4I     O3P   positiv
TOI chir_02   C6I     O3I     C5I     C1I   positiv
TOI chir_03   C1I     C6I     C2I     CI    negativ
TOI chir_04   C2I     C3I     C1I     C21   negativ
TOI chir_05   C21     C2      C2I     C3    negativ
#
