# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 23:30:17 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[3-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 4IX  4IX  "(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"  ligand  65  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4IX
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
 4IX  C02   C  CH2   0  -0.149   99.7801  -79.7279  -2.0163
 4IX  C03   C  CR16  0   0.014   98.6406  -80.7232  -1.9054
 4IX  C05   C  CR16  0   0.233   98.6774  -82.9924  -1.0595
 4IX  C08   C  CH2   0  -0.459   98.3999  -83.7172   2.3019
 4IX  C09   C  CH2   0  -0.432   98.2877  -84.9410   3.1987
 4IX  C10   C  CH2   0  -0.510   97.5225  -84.6681   4.4974
 4IX  C11   C  CR5   0   0.156   96.1106  -84.2453   4.2771
 4IX  C12   C  CR15  0  -0.092   94.9787  -85.0120   4.1422
 4IX  C15   C  CH2   0  -0.453   91.7568  -83.7379   4.8823
 4IX  C16   C  CH2   0  -0.504   92.1670  -84.1974   6.2793
 4IX  C17   C  CR6   0   0.225   91.9930  -85.6764   6.4903
 4IX  C18   C  CR16  0  -0.314   93.0404  -86.4928   6.9219
 4IX  C19   C  CR16  0  -0.233   92.8187  -87.8415   7.0903
 4IX  C20   C  CR6   0   0.301   91.5560  -88.3782   6.8333
 4IX  C22   C  CR6   0   0.061   90.5565  -87.4886   6.4085
 4IX  C23   C  C1    0  -0.128   89.1771  -87.8443   6.0268
 4IX  C29   C  CR16  0  -0.056   97.1495  -82.9078  -0.9905
 4IX  C31   C  CR16  0   0.037   96.6690  -81.5011  -0.5837
 4IX  C33   C  CR16  0  -0.021   97.7773  -80.4567  -0.6741
 4IX  N13   N  NR5   0  -0.243   93.9952  -84.1237   3.9196
 4IX  N24   N  N     0  -0.087   88.3693  -88.7274   6.4506
 4IX  N26   N  N     0  -0.436   90.8030  -86.1873   6.2363
 4IX  N27   N  N     0  -0.112   94.4665  -82.8927   3.9184
 4IX  N28   N  N     0  -0.313   95.7387  -82.9536   4.1321
 4IX  O01   O  OH1   0  -0.667  100.5062  -80.0018  -3.1913
 4IX  O04   O  O     0  -0.496   99.2138  -82.0257  -1.8893
 4IX  O06   O  O2    0  -0.498   99.2677  -82.8603   0.2076
 4IX  O21   O  OH1   0  -0.632   91.4068  -89.7002   6.9524
 4IX  O25   O  OH1   0  -0.568   88.8660  -89.4955   7.4724
 4IX  O30   O  OH1   0  -0.668   96.6025  -83.1771  -2.2626
 4IX  O32   O  OH1   0  -0.665   96.1451  -81.4320   0.7215
 4IX  O34   O  OH1   0  -0.667   97.2447  -79.1588  -0.8001
 4IX  H021  H  HCH2  0   0.190  100.4071  -79.8122  -1.1173
 4IX  H022  H  HCH2  0   0.207   99.3639  -78.7155  -2.0284
 4IX  H031  H  HCR6  0   0.220   98.0024  -80.6332  -2.7968
 4IX  H051  H  HCR6  0   0.228   98.9660  -83.9614  -1.4964
 4IX  H072  H  HCH2  0   0.209   98.7737  -84.8579   0.5162
 4IX  H071  H  HCH2  0   0.222  100.2289  -84.2845   1.3169
 4IX  H082  H  HCH2  0   0.219   98.8647  -82.8966   2.8575
 4IX  H081  H  HCH2  0   0.234   97.4063  -83.3711   2.0138
 4IX  H091  H  HCH2  0   0.222   97.7978  -85.7542   2.6540
 4IX  H092  H  HCH2  0   0.229   99.2867  -85.3032   3.4585
 4IX  H101  H  HCH2  0   0.252   97.5371  -85.5670   5.1165
 4IX  H102  H  HCH2  0   0.243   98.0405  -83.8895   5.0630
 4IX  H121  H  HCR5  0   0.303   94.8080  -86.0747   4.1868
 4IX  H141  H  HCH2  0   0.283   92.2580  -83.9769   2.7949
 4IX  H142  H  HCH2  0   0.269   92.4400  -85.4490   3.7358
 4IX  H152  H  HCH2  0   0.252   91.8355  -82.6513   4.8222
 4IX  H151  H  HCH2  0   0.249   90.7092  -83.9866   4.7059
 4IX  H161  H  HCH2  0   0.249   93.2017  -83.9142   6.4842
 4IX  H162  H  HCH2  0   0.265   91.5575  -83.6593   7.0101
 4IX  H181  H  HCR6  0   0.270   94.0185  -86.0715   7.1144
 4IX  H191  H  HCR6  0   0.280   93.6169  -88.4987   7.4125
 4IX  H231  H  H     0   0.283   88.7439  -87.2031   5.2670
 4IX  H291  H  HCR6  0   0.239   96.7899  -83.6364  -0.2498
 4IX  H311  H  HCR6  0   0.223   95.9061  -81.2167  -1.3221
 4IX  H331  H  HCR6  0   0.220   98.4075  -80.5283   0.2224
 4IX  H011  H  HOH1  0   0.453  101.1888  -79.3313  -3.2824
 4IX  H211  H  HOH1  0   0.474   90.4674  -89.9179   7.1229
 4IX  H251  H  HOH1  0   0.497   88.1904  -90.1661   7.6338
 4IX  H301  H  HOH1  0   0.452   96.8586  -84.0661  -2.5305
 4IX  H321  H  HOH1  0   0.453   95.3270  -81.9384   0.7565
 4IX  H341  H  HOH1  0   0.453   96.7443  -78.9643  -0.0011
 4IX  C07   C  CH2   0  -0.161   99.2055  -84.0009   1.0485
 4IX  C14   C  CH2   0  -0.307   92.5719  -84.3682   3.7626

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
 4IX  O01  C02   single    1.408  0.020  1.408
 4IX  C02  C03   single    1.517  0.020  1.517
 4IX  O34  C33   single    1.409  0.020  1.409
 4IX  O30  C29   single    1.411  0.020  1.411
 4IX  C03  C33   single    1.527  0.020  1.527
 4IX  C03  O04   single    1.423  0.020  1.423
 4IX  C33  C31   single    1.526  0.020  1.526
 4IX  O04  C05   single    1.382  0.020  1.382
 4IX  C31  C29   single    1.541  0.020  1.541
 4IX  C31  O32   single    1.408  0.020  1.408
 4IX  C29  C05   single    1.532  0.020  1.532
 4IX  C05  O06   single    1.404  0.020  1.404
 4IX  O06  C07   single    1.418  0.020  1.418
 4IX  C07  C08   single    1.517  0.020  1.517
 4IX  C08  C09   single    1.521  0.020  1.521
 4IX  N28  N27   aromatic  1.291  0.020  1.291
 4IX  N28  C11   aromatic  1.352  0.020  1.352
 4IX  N27  N13   aromatic  1.318  0.020  1.318
 4IX  C09  C10   single    1.532  0.020  1.532
 4IX  C11  C10   single    1.490  0.020  1.490
 4IX  C11  C12   aromatic  1.374  0.020  1.374
 4IX  N13  C14   single    1.453  0.020  1.453
 4IX  N13  C12   aromatic  1.344  0.020  1.344
 4IX  C14  C15   single    1.522  0.020  1.522
 4IX  C18  C19   aromatic  1.377  0.020  1.377
 4IX  C18  C17   aromatic  1.396  0.020  1.396
 4IX  C19  C20   aromatic  1.396  0.020  1.396
 4IX  C15  C16   single    1.527  0.020  1.527
 4IX  C16  C17   single    1.504  0.020  1.504
 4IX  C17  N26   aromatic  1.320  0.020  1.320
 4IX  C20  O21   single    1.336  0.020  1.336
 4IX  C20  C22   aromatic  1.404  0.020  1.404
 4IX  N26  C22   aromatic  1.336  0.020  1.336
 4IX  C22  C23   single    1.475  0.020  1.475
 4IX  C23  N24   double    1.270  0.020  1.270
 4IX  O25  N24   single    1.371  0.020  1.371
 4IX  C02  H021  single    0.970  0.020  1.090
 4IX  C02  H022  single    0.970  0.020  1.090
 4IX  C03  H031  single    0.970  0.020  1.090
 4IX  C05  H051  single    0.970  0.020  1.090
 4IX  C07  H072  single    0.970  0.020  1.090
 4IX  C07  H071  single    0.970  0.020  1.090
 4IX  C08  H082  single    0.970  0.020  1.090
 4IX  C08  H081  single    0.970  0.020  1.090
 4IX  C09  H091  single    0.970  0.020  1.090
 4IX  C09  H092  single    0.970  0.020  1.090
 4IX  C10  H101  single    0.970  0.020  1.090
 4IX  C10  H102  single    0.970  0.020  1.090
 4IX  C12  H121  single    0.930  0.020  1.080
 4IX  C14  H141  single    0.970  0.020  1.090
 4IX  C14  H142  single    0.970  0.020  1.090
 4IX  C15  H152  single    0.970  0.020  1.090
 4IX  C15  H151  single    0.970  0.020  1.090
 4IX  C16  H161  single    0.970  0.020  1.090
 4IX  C16  H162  single    0.970  0.020  1.090
 4IX  C18  H181  single    0.930  0.020  1.080
 4IX  C19  H191  single    0.930  0.020  1.080
 4IX  C23  H231  single    0.930  0.020  1.080
 4IX  C29  H291  single    0.970  0.020  1.090
 4IX  C31  H311  single    0.970  0.020  1.090
 4IX  C33  H331  single    0.970  0.020  1.090
 4IX  O01  H011  single    0.850  0.020  0.980
 4IX  O21  H211  single    0.850  0.020  0.980
 4IX  O25  H251  single    0.850  0.020  0.980
 4IX  O30  H301  single    0.850  0.020  0.980
 4IX  O32  H321  single    0.850  0.020  0.980
 4IX  O34  H341  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
 4IX  H022  C02  H021  107.27  3.000
 4IX  H022  C02  O01   111.51  3.000
 4IX  H021  C02  O01   111.92  3.000
 4IX  H022  C02  C03   108.79  3.000
 4IX  H021  C02  C03   108.56  3.000
 4IX  O01   C02  C03   108.70  3.000
 4IX  H031  C03  O04   108.52  3.000
 4IX  H031  C03  C33   108.13  3.000
 4IX  O04   C03  C33   112.23  3.000
 4IX  H031  C03  C02   108.84  3.000
 4IX  O04   C03  C02   107.39  3.000
 4IX  C33   C03  C02   111.65  3.000
 4IX  H051  C05  O06   109.30  3.000
 4IX  H051  C05  O04   105.98  3.000
 4IX  O06   C05  O04   108.23  3.000
 4IX  H051  C05  C29   109.14  3.000
 4IX  O06   C05  C29   111.94  3.000
 4IX  O04   C05  C29   112.05  3.000
 4IX  H081  C08  H082  106.44  3.000
 4IX  H081  C08  C09   110.10  3.000
 4IX  H082  C08  C09   109.58  3.000
 4IX  H081  C08  C07   108.96  3.000
 4IX  H082  C08  C07   109.52  3.000
 4IX  C09   C08  C07   112.08  3.000
 4IX  H092  C09  H091  106.32  3.000
 4IX  H092  C09  C10   108.29  3.000
 4IX  H091  C09  C10   109.31  3.000
 4IX  H092  C09  C08   109.81  3.000
 4IX  H091  C09  C08   109.71  3.000
 4IX  C10   C09  C08   113.16  3.000
 4IX  H102  C10  H101  106.67  3.000
 4IX  H102  C10  C11   108.87  3.000
 4IX  H101  C10  C11   109.28  3.000
 4IX  H102  C10  C09   109.20  3.000
 4IX  H101  C10  C09   109.11  3.000
 4IX  C11   C10  C09   113.48  3.000
 4IX  N28   C11  C12   107.22  3.000
 4IX  C12   C11  C10   129.55  3.000
 4IX  N28   C11  C10   123.20  3.000
 4IX  H121  C12  N13   122.89  3.000
 4IX  H121  C12  C11   132.62  3.000
 4IX  N13   C12  C11   104.50  3.000
 4IX  H151  C15  H152  106.70  3.000
 4IX  H151  C15  C16   109.71  3.000
 4IX  H152  C15  C16   109.31  3.000
 4IX  H151  C15  C14   107.52  3.000
 4IX  H152  C15  C14   109.47  3.000
 4IX  C16   C15  C14   113.87  3.000
 4IX  H162  C16  H161  105.97  3.000
 4IX  H162  C16  C17   109.01  3.000
 4IX  H161  C16  C17   109.77  3.000
 4IX  H162  C16  C15   108.28  3.000
 4IX  H161  C16  C15   110.38  3.000
 4IX  C17   C16  C15   113.16  3.000
 4IX  N26   C17  C18   120.63  3.000
 4IX  N26   C17  C16   117.25  3.000
 4IX  C18   C17  C16   122.11  3.000
 4IX  H181  C18  C19   120.33  3.000
 4IX  H181  C18  C17   120.35  3.000
 4IX  C19   C18  C17   119.32  3.000
 4IX  H191  C19  C20   119.22  3.000
 4IX  H191  C19  C18   120.80  3.000
 4IX  C20   C19  C18   119.98  3.000
 4IX  O21   C20  C22   125.07  3.000
 4IX  C22   C20  C19   117.14  3.000
 4IX  O21   C20  C19   117.72  3.000
 4IX  N26   C22  C23   111.98  3.000
 4IX  C23   C22  C20   126.25  3.000
 4IX  N26   C22  C20   121.67  3.000
 4IX  H231  C23  N24   113.01  3.000
 4IX  H231  C23  C22   114.35  3.000
 4IX  N24   C23  C22   132.57  3.000
 4IX  H291  C29  O30   110.74  3.000
 4IX  H291  C29  C31   108.97  3.000
 4IX  O30   C29  C31   106.94  3.000
 4IX  H291  C29  C05   108.66  3.000
 4IX  C31   C29  C05   111.92  3.000
 4IX  O30   C29  C05   109.61  3.000
 4IX  H311  C31  O32   110.59  3.000
 4IX  H311  C31  C33   106.69  3.000
 4IX  O32   C31  C33   106.96  3.000
 4IX  H311  C31  C29   105.98  3.000
 4IX  O32   C31  C29   113.92  3.000
 4IX  C33   C31  C29   112.50  3.000
 4IX  H331  C33  O34   110.49  3.000
 4IX  H331  C33  C31   108.89  3.000
 4IX  O34   C33  C31   111.19  3.000
 4IX  H331  C33  C03   108.81  3.000
 4IX  C31   C33  C03   109.82  3.000
 4IX  O34   C33  C03   107.60  3.000
 4IX  N27   N13  C14   120.49  3.000
 4IX  C14   N13  C12   128.59  3.000
 4IX  N27   N13  C12   110.84  3.000
 4IX  O25   N24  C23   114.07  3.000
 4IX  C22   N26  C17   121.25  3.000
 4IX  N28   N27  N13   107.94  3.000
 4IX  N27   N28  C11   109.50  3.000
 4IX  H011  O01  C02   108.03  3.000
 4IX  C05   O04  C03   119.37  3.000
 4IX  C07   O06  C05   116.16  3.000
 4IX  H211  O21  C20   110.05  3.000
 4IX  H251  O25  N24   105.08  3.000
 4IX  H301  O30  C29   108.90  3.000
 4IX  H321  O32  C31   108.91  3.000
 4IX  H341  O34  C33   107.97  3.000
 4IX  H071  C07  H072  106.52  3.000
 4IX  H071  C07  O06   108.21  3.000
 4IX  H072  C07  O06   110.96  3.000
 4IX  H071  C07  C08   110.01  3.000
 4IX  H072  C07  C08   109.75  3.000
 4IX  O06   C07  C08   111.27  3.000
 4IX  H142  C14  H141  107.43  3.000
 4IX  H142  C14  N13   106.76  3.000
 4IX  H141  C14  N13   108.52  3.000
 4IX  H142  C14  C15   111.36  3.000
 4IX  H141  C14  C15   110.50  3.000
 4IX  N13   C14  C15   112.06  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
 4IX  CONST_01  N13   N27  N28  C11     0.00   0.0  0
 4IX  CONST_02  N27   N13  C12  C11     0.00   0.0  0
 4IX  CONST_03  N27   N28  C11  C12     0.00   0.0  0
 4IX  CONST_04  N28   N27  N13  C12     0.00   0.0  0
 4IX  CONST_05  C20   C19  C18  C17     0.00   0.0  0
 4IX  CONST_06  C20   C22  N26  C17     0.00   0.0  0
 4IX  CONST_07  C22   C20  C19  C18     0.00   0.0  0
 4IX  CONST_08  C22   N26  C17  C18     0.00   0.0  0
 4IX  CONST_09  N26   C17  C18  C19     0.00   0.0  0
 4IX  CONST_10  N26   C22  C20  C19     0.00   0.0  0
 4IX  CONST_11  N28   C11  C12  N13     0.00   0.0  0
 4IX  CONST_12  N27   N28  C11  C10   180.00   0.0  0
 4IX  CONST_13  N13   C12  C11  C10   180.00   0.0  0
 4IX  CONST_14  C14   N13  C12  C11   180.00   0.0  0
 4IX  CONST_15  N28   N27  N13  C14   180.00   0.0  0
 4IX  CONST_16  C19   C18  C17  C16   180.00   0.0  0
 4IX  CONST_17  C22   N26  C17  C16   180.00   0.0  0
 4IX  CONST_18  C23   C22  N26  C17   180.00   0.0  0
 4IX  CONST_19  O21   C20  C19  C18   180.00   0.0  0
 4IX  CONST_20  C23   C22  C20  C19   180.00   0.0  0
 4IX  CONST_21  O21   C20  C22  N26   180.00   0.0  0
 4IX  CONST_22  H191  C19  C18  C17   180.00   0.0  0
 4IX  CONST_23  H181  C18  C19  C20   180.00   0.0  0
 4IX  CONST_24  H191  C19  C20  C22   180.00   0.0  0
 4IX  CONST_25  H181  C18  C17  N26   180.00   0.0  0
 4IX  CONST_26  H121  C12  N13  N27   180.00   0.0  0
 4IX  CONST_27  H121  C12  C11  N28   180.00   0.0  0
 4IX  Var_01    N28   C11  C10  C09   -89.89  30.0  1
 4IX  Var_02    C12   C11  C10  C09    87.99  30.0  1
 4IX  Var_03    C15   C14  N13  C12   115.31  30.0  2
 4IX  Var_04    N27   N13  C14  C15   -61.16  30.0  2
 4IX  Var_05    C18   C17  C16  C15   125.42  30.0  2
 4IX  Var_06    N26   C17  C16  C15   -53.87  30.0  2
 4IX  Var_07    N24   C23  C22  C20    34.61  30.0  2
 4IX  Var_08    N26   C22  C23  N24  -148.92  30.0  3
 4IX  Var_09    H101  C10  C11  C12   -34.03  30.0  2
 4IX  Var_10    H102  C10  C11  C12  -150.18  30.0  2
 4IX  Var_11    H141  C14  N13  C12  -122.38  30.0  2
 4IX  Var_12    H142  C14  N13  C12    -6.86  30.0  2
 4IX  Var_13    H161  C16  C17  C18     1.63  30.0  2
 4IX  Var_14    H162  C16  C17  C18  -114.03  30.0  2
 4IX  Var_15    H231  C23  C22  C20  -148.62  30.0  2
 4IX  Var_16    H161  C16  C17  N26  -177.66  30.0  2
 4IX  Var_17    H162  C16  C17  N26    66.68  30.0  2
 4IX  Var_18    H231  C23  C22  N26    27.84  30.0  2
 4IX  Var_19    H141  C14  N13  N27    61.14  30.0  2
 4IX  Var_20    H142  C14  N13  N27   176.66  30.0  2
 4IX  Var_21    H101  C10  C11  N28   148.09  30.0  2
 4IX  Var_22    H102  C10  C11  N28    31.95  30.0  2
 4IX  Var_23    O25   N24  C23  C22     0.75   0.0  2
 4IX  Var_24    C08   C07  O06  C05  -117.02  30.0  3
 4IX  Var_25    C11   C10  C09  C08    61.51  30.0  3
 4IX  Var_26    C17   C16  C15  C14   -61.49  30.0  3
 4IX  Var_27    N13   C14  C15  C16   -56.84  30.0  1
 4IX  Var_28    H072  C07  O06  C05     5.48  30.0  3
 4IX  Var_29    H071  C07  O06  C05   122.00  30.0  3
 4IX  Var_30    H091  C09  C10  C11   -61.08  30.0  1
 4IX  Var_31    H092  C09  C10  C11  -176.51  30.0  1
 4IX  Var_32    H152  C15  C16  C17   175.73  30.0  2
 4IX  Var_33    H151  C15  C16  C17    59.05  30.0  2
 4IX  Var_34    H152  C15  C14  N13    65.84  30.0  3
 4IX  Var_35    H151  C15  C14  N13  -178.61  30.0  3
 4IX  Var_36    C10   C09  C08  C07   177.87  30.0  3
 4IX  Var_37    O06   C07  C08  C09   178.36  30.0  2
 4IX  Var_38    H231  C23  N24  O25  -176.05   0.0  2
 4IX  Var_39    H091  C09  C08  C07   -59.77  30.0  3
 4IX  Var_40    H092  C09  C08  C07    56.74  30.0  3
 4IX  Var_41    H101  C10  C09  C08  -176.38  30.0  3
 4IX  Var_42    H102  C10  C09  C08   -60.14  30.0  3
 4IX  Var_43    H072  C07  C08  C09    55.16  30.0  2
 4IX  Var_44    H071  C07  C08  C09   -61.73  30.0  2
 4IX  Var_45    H082  C08  C09  C10    56.06  30.0  1
 4IX  Var_46    H081  C08  C09  C10   -60.68  30.0  1
 4IX  Var_47    H161  C16  C15  C14    61.96  30.0  3
 4IX  Var_48    H162  C16  C15  C14   177.54  30.0  3
 4IX  Var_49    H141  C14  C15  C16  -178.01  30.0  1
 4IX  Var_50    H142  C14  C15  C16    62.67  30.0  1
 4IX  Var_51    H082  C08  C07  O06   -59.80  30.0  3
 4IX  Var_52    H081  C08  C07  O06    56.25  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
 4IX  chir_01  C03  C02  C33  O04  positiv
 4IX  chir_02  C05  O06  O04  C29  positiv
 4IX  chir_03  C29  O30  C05  C31  negativ
 4IX  chir_04  C31  O32  C29  C33  positiv
 4IX  chir_05  C33  O34  C31  C03  negativ

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
 4IX  plan-1  C10   0.020
 4IX  plan-1  C11   0.020
 4IX  plan-1  C12   0.020
 4IX  plan-1  N13   0.020
 4IX  plan-1  N27   0.020
 4IX  plan-1  N28   0.020
 4IX  plan-1  H121  0.020
 4IX  plan-1  C14   0.020
 4IX  plan-2  C22   0.020
 4IX  plan-2  C23   0.020
 4IX  plan-2  N24   0.020
 4IX  plan-2  O25   0.020
 4IX  plan-2  H231  0.020
 4IX  plan-3  C16   0.020
 4IX  plan-3  C17   0.020
 4IX  plan-3  C18   0.020
 4IX  plan-3  C19   0.020
 4IX  plan-3  C20   0.020
 4IX  plan-3  C22   0.020
 4IX  plan-3  C23   0.020
 4IX  plan-3  N26   0.020
 4IX  plan-3  O21   0.020
 4IX  plan-3  H181  0.020
 4IX  plan-3  H191  0.020

