# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 11:33:13 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
#
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
 INB  INB  '(2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate'  ligand  88  35  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INB
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
 INB  C1'   C  CH2    0  -0.126   0.7240   1.0267   -3.9034
 INB  C2'   C  CH1    0  -0.167   0.1343   0.3086   -5.1100
 INB  C3'   C  CH2    0  -0.131   0.7177   0.8693   -6.4006
 INB  O1'   O  O2     0  -0.488   0.1904   0.4688   -2.7339
 INB  O3'   O  O2     0  -0.617   0.2761   0.0653   -7.4751
 INB  N2'   N  NH1    0  -0.624  -1.3143   0.2747   -5.1232
 INB  C'    C  C      0   0.532  -2.1260   1.3423   -5.1414
 INB  O'    O  O      0  -0.511  -1.7247   2.4987   -5.0993
 INB  CM'   C  CH3    0  -0.773  -3.6017   1.0240   -5.1995
 INB  P     P  P      0   1.329   0.2041   0.7654   -8.9553
 INB  O1P   O  O      0  -0.790  -0.9685   1.6914   -9.0509
 INB  O2P   O  OP    -1  -0.798   1.5641   1.2482   -9.3608
 INB  O3P   O  O2     0  -0.616  -0.1404  -0.6571   -9.7052
 INB  C1B   C  CH2    0  -0.134  -0.4501  -0.5988  -11.0842
 INB  C2B   C  CH2    0  -0.572  -0.1215  -1.9485  -11.6948
 INB  S     S  S2     0  -0.054  -0.5477  -1.9251  -13.4589
 INB  CMB   C  CH3    0  -0.762  -0.0210  -3.5911  -13.9144
 INB  C1    C  CH2    0  -0.121   0.7320   1.0349   -1.5646
 INB  C2    C  CH2    0  -0.463   0.1094   0.3791   -0.3492
 INB  C3    C  CH2    0  -0.424   0.6831   0.9256    0.9522
 INB  C4    C  CH2    0  -0.411   0.0835   0.2633    2.1858
 INB  C5    C  CH2    0  -0.413   0.6627   0.7856    3.4941
 INB  C6    C  CH2    0  -0.412   0.0662   0.1087    4.7214
 INB  C7    C  CH2    0  -0.413   0.6402   0.6162    6.0381
 INB  C8    C  CH2    0  -0.412   0.0354  -0.0726    7.2548
 INB  C9    C  CH2    0  -0.412   0.5948   0.4247    8.5816
 INB  C10   C  CH2    0  -0.412  -0.0252  -0.2726    9.7858
 INB  C11   C  CH2    0  -0.412   0.5153   0.2171   11.1233
 INB  C12   C  CH2    0  -0.412  -0.1218  -0.4861   12.3152
 INB  C13   C  CH2    0  -0.412   0.4005  -0.0022   13.6619
 INB  C14   C  CH2    0  -0.411  -0.2516  -0.7094   14.8431
 INB  C15   C  CH2    0  -0.412   0.2567  -0.2298   16.1966
 INB  C16   C  CH2    0  -0.406  -0.4060  -0.9389   17.3707
 INB  C17   C  CH2    0  -0.418   0.0944  -0.4622   18.7285
 INB  C18   C  CH3    0  -0.663  -0.5773  -1.1778   19.8921
 INB  H1'1  H  HCH2   0   0.209   0.5292   2.1042   -3.9503
 INB  H1'2  H  HCH2   0   0.206   1.8162   0.8991   -3.9357
 INB  H2'   H  HCH1   0   0.262   0.4409  -0.7386   -5.0399
 INB  H3'1  H  HCH2   0   0.219   0.4164   1.9135   -6.5228
 INB  H3'2  H  HCH2   0   0.218   1.8109   0.8494   -6.3301
 INB  HN2'  H  HNH1   0   0.401  -1.7378  -0.6347   -5.1892
 INB  HM'1  H  HCH3   0   0.261  -4.0626   1.5929   -6.0063
 INB  HM'2  H  HCH3   0   0.246  -3.8167  -0.0316   -5.3546
 INB  HM'3  H  HCH3   0   0.264  -4.0760   1.3377   -4.2690
 INB  H1A1  H  HCH2   0   0.220  -1.5100  -0.3665  -11.2307
 INB  H1A2  H  HCH2   0   0.214   0.1289   0.1784  -11.5961
 INB  H2'1  H  HCH2   0   0.265   0.9435  -2.1621  -11.5841
 INB  H2'2  H  HCH2   0   0.265  -0.6858  -2.7403  -11.1980
 INB  HMA1  H  HCH3   0   0.275  -0.2087  -3.7150  -14.9791
 INB  HMA2  H  HCH3   0   0.263   1.0431  -3.7304  -13.7296
 INB  HMA3  H  HCH3   0   0.262  -0.5858  -4.3465  -13.3702
 INB  H11   H  HCH2   0   0.192   0.5513   2.1200   -1.5417
 INB  H12   H  HCH2   0   0.191   1.8242   0.9010   -1.5429
 INB  H21   H  HCH2   0   0.220   0.2769  -0.7016   -0.3956
 INB  H22   H  HCH2   0   0.221  -0.9742   0.5314   -0.3670
 INB  H31   H  HCH2   0   0.213   0.5168   2.0070    1.0031
 INB  H32   H  HCH2   0   0.213   1.7696   0.7858    0.9596
 INB  H41   H  HCH2   0   0.209   0.2415  -0.8193    2.1268
 INB  H42   H  HCH2   0   0.209  -1.0023   0.4093    2.1848
 INB  H51   H  HCH2   0   0.207   0.5002   1.8671    3.5592
 INB  H52   H  HCH2   0   0.207   1.7492   0.6435    3.4928
 INB  H61   H  HCH2   0   0.206   0.2260  -0.9731    4.6505
 INB  H62   H  HCH2   0   0.207  -1.0202   0.2518    4.7211
 INB  H71   H  HCH2   0   0.206   0.4782   1.6972    6.1135
 INB  H72   H  HCH2   0   0.206   1.7265   0.4732    6.0412
 INB  H81   H  HCH2   0   0.206   0.1981  -1.1534    7.1760
 INB  H82   H  HCH2   0   0.206  -1.0514   0.0681    7.2456
 INB  H91   H  HCH2   0   0.206   0.4322   1.5052    8.6631
 INB  H92   H  HCH2   0   0.206   1.6810   0.2813    8.5968
 INB  H101  H  HCH2   0   0.206   0.1397  -1.3527    9.7026
 INB  H102  H  HCH2   0   0.206  -1.1119  -0.1329    9.7625
 INB  H111  H  HCH2   0   0.206   0.3516   1.2972   11.2082
 INB  H112  H  HCH2   0   0.206   1.6011   0.0735   11.1534
 INB  H121  H  HCH2   0   0.206   0.0443  -1.5658   12.2293
 INB  H122  H  HCH2   0   0.206  -1.2080  -0.3460   12.2773
 INB  H131  H  HCH2   0   0.206   0.2361   1.0776   13.7488
 INB  H132  H  HCH2   0   0.206   1.4859  -0.1462   13.7058
 INB  H141  H  HCH2   0   0.206  -0.0853  -1.7890   14.7555
 INB  H142  H  HCH2   0   0.206  -1.3372  -0.5681   14.7933
 INB  H151  H  HCH2   0   0.206   0.0921   0.8499   16.2846
 INB  H152  H  HCH2   0   0.206   1.3416  -0.3744   16.2506
 INB  H161  H  HCH2   0   0.205  -0.2406  -2.0187   17.2828
 INB  H162  H  HCH2   0   0.205  -1.4911  -0.7961   17.3141
 INB  H171  H  HCH2   0   0.210  -0.0708   0.6162   18.8159
 INB  H172  H  HCH2   0   0.210   1.1779  -0.6065   18.7856
 INB  H181  H  HCH3   0   0.226  -0.2038  -0.8218   20.8529
 INB  H182  H  HCH3   0   0.216  -1.6580  -1.0230   19.8793
 INB  H183  H  HCH3   0   0.215  -0.4009  -2.2542   19.8474

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
 INB  C1'  C2'   single  1.523  0.020  1.523
 INB  C1'  O1'   single  1.401  0.020  1.401
 INB  C1'  H1'1  single  0.970  0.020  1.090
 INB  C1'  H1'2  single  0.970  0.020  1.090
 INB  C2'  C3'   single  1.523  0.020  1.523
 INB  C2'  N2'   single  1.449  0.020  1.449
 INB  C2'  H2'   single  0.970  0.020  1.090
 INB  C3'  O3'   single  1.413  0.020  1.413
 INB  C3'  H3'1  single  0.970  0.020  1.090
 INB  C3'  H3'2  single  0.970  0.020  1.090
 INB  O1'  C1    single  1.408  0.020  1.408
 INB  O3'  P     single  1.639  0.020  1.639
 INB  N2'  C'    single  1.341  0.020  1.341
 INB  N2'  HN2'  single  0.860  0.020  1.020
 INB  C'   O'    double  1.225  0.020  1.225
 INB  C'   CM'   single  1.511  0.020  1.511
 INB  CM'  HM'1  single  0.970  0.020  1.090
 INB  CM'  HM'2  single  0.970  0.020  1.090
 INB  CM'  HM'3  single  0.970  0.020  1.090
 INB  P    O1P   deloc   1.497  0.020  1.497
 INB  P    O2P   deloc   1.499  0.020  1.499
 INB  P    O3P   single  1.645  0.020  1.645
 INB  O3P  C1B   single  1.414  0.020  1.414
 INB  C1B  C2B   single  1.517  0.020  1.517
 INB  C1B  H1A1  single  0.970  0.020  1.090
 INB  C1B  H1A2  single  0.970  0.020  1.090
 INB  C2B  S     single  1.815  0.020  1.815
 INB  C2B  H2'1  single  0.970  0.020  1.090
 INB  C2B  H2'2  single  0.970  0.020  1.090
 INB  S    CMB   single  1.806  0.020  1.806
 INB  CMB  HMA1  single  0.970  0.020  1.090
 INB  CMB  HMA2  single  0.970  0.020  1.090
 INB  CMB  HMA3  single  0.970  0.020  1.090
 INB  C1   C2    single  1.515  0.020  1.515
 INB  C1   H11   single  0.970  0.020  1.090
 INB  C1   H12   single  0.970  0.020  1.090
 INB  C2   C3    single  1.524  0.020  1.524
 INB  C2   H21   single  0.970  0.020  1.090
 INB  C2   H22   single  0.970  0.020  1.090
 INB  C3   C4    single  1.523  0.020  1.523
 INB  C3   H31   single  0.970  0.020  1.090
 INB  C3   H32   single  0.970  0.020  1.090
 INB  C4   C5    single  1.523  0.020  1.523
 INB  C4   H41   single  0.970  0.020  1.090
 INB  C4   H42   single  0.970  0.020  1.090
 INB  C5   C6    single  1.523  0.020  1.523
 INB  C5   H51   single  0.970  0.020  1.090
 INB  C5   H52   single  0.970  0.020  1.090
 INB  C6   C7    single  1.523  0.020  1.523
 INB  C6   H61   single  0.970  0.020  1.090
 INB  C6   H62   single  0.970  0.020  1.090
 INB  C7   C8    single  1.523  0.020  1.523
 INB  C7   H71   single  0.970  0.020  1.090
 INB  C7   H72   single  0.970  0.020  1.090
 INB  C8   C9    single  1.523  0.020  1.523
 INB  C8   H81   single  0.970  0.020  1.090
 INB  C8   H82   single  0.970  0.020  1.090
 INB  C9   C10   single  1.523  0.020  1.523
 INB  C9   H91   single  0.970  0.020  1.090
 INB  C9   H92   single  0.970  0.020  1.090
 INB  C10  C11   single  1.523  0.020  1.523
 INB  C10  H101  single  0.970  0.020  1.090
 INB  C10  H102  single  0.970  0.020  1.090
 INB  C11  C12   single  1.523  0.020  1.523
 INB  C11  H111  single  0.970  0.020  1.090
 INB  C11  H112  single  0.970  0.020  1.090
 INB  C12  C13   single  1.523  0.020  1.523
 INB  C12  H121  single  0.970  0.020  1.090
 INB  C12  H122  single  0.970  0.020  1.090
 INB  C13  C14   single  1.523  0.020  1.523
 INB  C13  H131  single  0.970  0.020  1.090
 INB  C13  H132  single  0.970  0.020  1.090
 INB  C14  C15   single  1.523  0.020  1.523
 INB  C14  H141  single  0.970  0.020  1.090
 INB  C14  H142  single  0.970  0.020  1.090
 INB  C15  C16   single  1.523  0.020  1.523
 INB  C15  H151  single  0.970  0.020  1.090
 INB  C15  H152  single  0.970  0.020  1.090
 INB  C16  C17   single  1.524  0.020  1.524
 INB  C16  H161  single  0.970  0.020  1.090
 INB  C16  H162  single  0.970  0.020  1.090
 INB  C17  C18   single  1.522  0.020  1.522
 INB  C17  H171  single  0.970  0.020  1.090
 INB  C17  H172  single  0.970  0.020  1.090
 INB  C18  H181  single  0.970  0.020  1.090
 INB  C18  H182  single  0.970  0.020  1.090
 INB  C18  H183  single  0.970  0.020  1.090

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
 INB  H1'2  C1'  H1'1  106.81  3.000
 INB  H1'2  C1'  O1'   110.88  3.000
 INB  H1'1  C1'  O1'   111.07  3.000
 INB  H1'2  C1'  C2'   107.85  3.000
 INB  H1'1  C1'  C2'   111.16  3.000
 INB  O1'   C1'  C2'   109.03  3.000
 INB  H2'   C2'  N2'   104.98  3.000
 INB  H2'   C2'  C3'   107.42  3.000
 INB  N2'   C2'  C3'   112.57  3.000
 INB  H2'   C2'  C1'   106.99  3.000
 INB  N2'   C2'  C1'   113.91  3.000
 INB  C3'   C2'  C1'   110.45  3.000
 INB  H3'2  C3'  H3'1  107.42  3.000
 INB  H3'2  C3'  O3'   110.52  3.000
 INB  H3'1  C3'  O3'   111.85  3.000
 INB  H3'2  C3'  C2'   108.72  3.000
 INB  H3'1  C3'  C2'   109.91  3.000
 INB  O3'   C3'  C2'   108.37  3.000
 INB  C1    O1'  C1'   112.74  3.000
 INB  P     O3'  C3'   117.23  3.000
 INB  HN2'  N2'  C'    117.66  3.000
 INB  HN2'  N2'  C2'   116.29  3.000
 INB  C'    N2'  C2'   125.91  3.000
 INB  CM'   C'   O'    121.35  3.000
 INB  CM'   C'   N2'   115.09  3.000
 INB  O'    C'   N2'   123.56  3.000
 INB  HM'3  CM'  HM'2  108.34  3.000
 INB  HM'3  CM'  HM'1  107.32  3.000
 INB  HM'2  CM'  HM'1  108.51  3.000
 INB  HM'3  CM'  C'    109.35  3.000
 INB  HM'2  CM'  C'    113.75  3.000
 INB  HM'1  CM'  C'    109.37  3.000
 INB  O3P   P    O2P   110.20  3.000
 INB  O3P   P    O1P   109.99  3.000
 INB  O2P   P    O1P   119.60  3.000
 INB  O3P   P    O3'    92.96  3.000
 INB  O2P   P    O3'   110.00  3.000
 INB  O1P   P    O3'   110.87  3.000
 INB  C1B   O3P  P     117.05  3.000
 INB  H1A2  C1B  H1A1  107.36  3.000
 INB  H1A2  C1B  C2B   109.17  3.000
 INB  H1A1  C1B  C2B   110.15  3.000
 INB  H1A2  C1B  O3P   111.65  3.000
 INB  H1A1  C1B  O3P   110.56  3.000
 INB  C2B   C1B  O3P   107.95  3.000
 INB  H2'2  C2B  H2'1  108.43  3.000
 INB  H2'2  C2B  S     109.28  3.000
 INB  H2'1  C2B  S     109.28  3.000
 INB  H2'2  C2B  C1B   110.48  3.000
 INB  H2'1  C2B  C1B   110.15  3.000
 INB  S     C2B  C1B   109.20  3.000
 INB  CMB   S    C2B    99.49  3.000
 INB  HMA3  CMB  HMA2  109.46  3.000
 INB  HMA3  CMB  HMA1  108.70  3.000
 INB  HMA2  CMB  HMA1  108.67  3.000
 INB  HMA3  CMB  S     111.26  3.000
 INB  HMA2  CMB  S     111.12  3.000
 INB  HMA1  CMB  S     107.55  3.000
 INB  H12   C1   H11   106.42  3.000
 INB  H12   C1   C2    109.83  3.000
 INB  H11   C1   C2    110.04  3.000
 INB  H12   C1   O1'   110.45  3.000
 INB  H11   C1   O1'   110.53  3.000
 INB  C2    C1   O1'   109.53  3.000
 INB  H22   C2   H21   106.75  3.000
 INB  H22   C2   C3    109.68  3.000
 INB  H21   C2   C3    109.43  3.000
 INB  H22   C2   C1    109.49  3.000
 INB  H21   C2   C1    109.30  3.000
 INB  C3    C2   C1    112.04  3.000
 INB  H32   C3   H31   106.03  3.000
 INB  H32   C3   C4    109.24  3.000
 INB  H31   C3   C4    109.39  3.000
 INB  H32   C3   C2    109.48  3.000
 INB  H31   C3   C2    109.68  3.000
 INB  C4    C3   C2    112.80  3.000
 INB  H42   C4   H41   105.94  3.000
 INB  H42   C4   C5    109.39  3.000
 INB  H41   C4   C5    109.28  3.000
 INB  H42   C4   C3    109.35  3.000
 INB  H41   C4   C3    109.22  3.000
 INB  C5    C4   C3    113.38  3.000
 INB  H52   C5   H51   105.97  3.000
 INB  H52   C5   C6    109.37  3.000
 INB  H51   C5   C6    109.44  3.000
 INB  H52   C5   C4    109.36  3.000
 INB  H51   C5   C4    109.46  3.000
 INB  C6    C5   C4    113.00  3.000
 INB  H62   C6   H61   105.87  3.000
 INB  H62   C6   C7    109.28  3.000
 INB  H61   C6   C7    109.26  3.000
 INB  H62   C6   C5    109.27  3.000
 INB  H61   C6   C5    109.24  3.000
 INB  C7    C6   C5    113.63  3.000
 INB  H72   C7   H71   105.97  3.000
 INB  H72   C7   C8    109.41  3.000
 INB  H71   C7   C8    109.42  3.000
 INB  H72   C7   C6    109.42  3.000
 INB  H71   C7   C6    109.42  3.000
 INB  C8    C7   C6    112.96  3.000
 INB  H82   C8   H81   105.86  3.000
 INB  H82   C8   C9    109.24  3.000
 INB  H81   C8   C9    109.27  3.000
 INB  H82   C8   C7    109.21  3.000
 INB  H81   C8   C7    109.25  3.000
 INB  C9    C8   C7    113.72  3.000
 INB  H92   C9   H91   105.97  3.000
 INB  H92   C9   C10   109.42  3.000
 INB  H91   C9   C10   109.40  3.000
 INB  H92   C9   C8    109.47  3.000
 INB  H91   C9   C8    109.41  3.000
 INB  C10   C9   C8    112.93  3.000
 INB  H102  C10  H101  105.86  3.000
 INB  H102  C10  C11   109.24  3.000
 INB  H101  C10  C11   109.28  3.000
 INB  H102  C10  C9    109.17  3.000
 INB  H101  C10  C9    109.27  3.000
 INB  C11   C10  C9    113.73  3.000
 INB  H112  C11  H111  105.97  3.000
 INB  H112  C11  C12   109.41  3.000
 INB  H111  C11  C12   109.39  3.000
 INB  H112  C11  C10   109.49  3.000
 INB  H111  C11  C10   109.39  3.000
 INB  C12   C11  C10   112.96  3.000
 INB  H122  C12  H121  105.87  3.000
 INB  H122  C12  C13   109.26  3.000
 INB  H121  C12  C13   109.29  3.000
 INB  H122  C12  C11   109.18  3.000
 INB  H121  C12  C11   109.28  3.000
 INB  C13   C12  C11   113.68  3.000
 INB  H132  C13  H131  105.96  3.000
 INB  H132  C13  C14   109.39  3.000
 INB  H131  C13  C14   109.37  3.000
 INB  H132  C13  C12   109.47  3.000
 INB  H131  C13  C12   109.38  3.000
 INB  C14   C13  C12   113.03  3.000
 INB  H142  C14  H141  105.89  3.000
 INB  H142  C14  C15   109.29  3.000
 INB  H141  C14  C15   109.30  3.000
 INB  H142  C14  C13   109.21  3.000
 INB  H141  C14  C13   109.30  3.000
 INB  C15   C14  C13   113.58  3.000
 INB  H152  C15  H151  105.95  3.000
 INB  H152  C15  C16   109.35  3.000
 INB  H151  C15  C16   109.36  3.000
 INB  H152  C15  C14   109.43  3.000
 INB  H151  C15  C14   109.35  3.000
 INB  C16   C15  C14   113.15  3.000
 INB  H162  C16  H161  105.89  3.000
 INB  H162  C16  C17   109.30  3.000
 INB  H161  C16  C17   109.28  3.000
 INB  H162  C16  C15   109.29  3.000
 INB  H161  C16  C15   109.34  3.000
 INB  C17   C16  C15   113.47  3.000
 INB  H172  C17  H171  105.98  3.000
 INB  H172  C17  C18   109.57  3.000
 INB  H171  C17  C18   109.61  3.000
 INB  H172  C17  C16   109.29  3.000
 INB  H171  C17  C16   109.26  3.000
 INB  C18   C17  C16   112.90  3.000
 INB  H183  C18  H182  107.42  3.000
 INB  H183  C18  H181  107.62  3.000
 INB  H182  C18  H181  107.64  3.000
 INB  H183  C18  C17   111.15  3.000
 INB  H182  C18  C17   111.17  3.000
 INB  H181  C18  C17   111.64  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
 INB  CONST_01  O'    C'   N2'  C2'     0.00   0.0  0
 INB  CONST_02  CM'   C'   N2'  C2'   180.00   0.0  0
 INB  CONST_03  HN2'  N2'  C'   O'    180.00   0.0  0
 INB  Var_01    C2    C1   O1'  C1'  -179.86  30.0  3
 INB  Var_02    O1P   P    O3'  C3'   -74.53  30.0  3
 INB  Var_03    C3    C2   C1   O1'   178.52  30.0  3
 INB  Var_04    C2B   C1B  O3P  P     154.91  30.0  3
 INB  Var_05    S     C2B  C1B  O3P   178.53  30.0  3
 INB  Var_06    C4    C3   C2   C1   -179.16  30.0  3
 INB  Var_07    C5    C4   C3   C2    179.15  30.0  3
 INB  Var_08    C6    C5   C4   C3   -179.48  30.0  3
 INB  Var_09    C7    C6   C5   C4    179.74  30.0  3
 INB  Var_10    C8    C7   C6   C5   -179.88  30.0  3
 INB  Var_11    C9    C8   C7   C6   -179.85  30.0  3
 INB  Var_12    C10   C9   C8   C7    179.82  30.0  3
 INB  Var_13    C11   C10  C9   C8   -179.65  30.0  3
 INB  Var_14    C12   C11  C10  C9    179.69  30.0  3
 INB  Var_15    C13   C12  C11  C10  -179.62  30.0  3
 INB  Var_16    C14   C13  C12  C11   179.68  30.0  3
 INB  Var_17    C15   C14  C13  C12  -179.71  30.0  3
 INB  Var_18    C16   C15  C14  C13   179.75  30.0  3
 INB  Var_19    C17   C16  C15  C14  -179.85  30.0  3
 INB  Var_20    C18   C17  C16  C15   179.93  30.0  3
 INB  Var_21    HM'1  CM'  C'   N2'  -129.29  30.0  3
 INB  Var_22    H3'1  C3'  O3'  P      33.13  30.0  1
 INB  Var_23    HMA1  CMB  S    C2B  -179.15  30.0  3
 INB  Var_24    H1'1  C1'  O1'  C1    -59.99  30.0  1
 INB  Var_25    H181  C18  C17  C16   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
 INB  chir_01  C2'  C1'  C3'  N2'  positiv

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
 INB  plan-1  C2'   0.020
 INB  plan-1  N2'   0.020
 INB  plan-1  C'    0.020
 INB  plan-1  O'    0.020
 INB  plan-1  CM'   0.020
 INB  plan-1  HN2'  0.020

