# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 08:46:34 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
#
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
 AB6  AB6  (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide  ligand  80  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AB6
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
 AB6  C11   C  CH1   0   0.264  -4.2224  -0.3136   1.0769
 AB6  C12   C  CH1   0  -0.108   0.7038   1.6173   0.2620
 AB6  C21   C  CH1   0  -0.109  -4.6744  -1.7570   0.8320
 AB6  C22   C  CH2   0  -0.457  -0.4255   2.4739   0.8209
 AB6  C23   C  C     0   0.506   2.9750   2.4434  -0.1971
 AB6  C24   C  CH1   0  -0.066   4.3336   2.7365   0.4355
 AB6  C25   C  CH2   0  -0.475   4.9473   1.3884   0.8210
 AB6  C26   C  CH2   0  -0.267   6.3875   1.4659   1.2952
 AB6  C29   C  CH2   0  -0.171   2.1840  -1.4651   1.1845
 AB6  C30   C  CH2   0  -0.300   3.0821  -2.4914   0.5288
 AB6  C31   C  CH1   0   0.025  -5.2443  -1.8807  -0.5729
 AB6  C32   C  CH1   0  -0.095  -1.7903   1.9746   0.3652
 AB6  C33   C  CH2   0  -0.458   6.3376  -2.2670  -1.3358
 AB6  C34   C  CH2   0  -0.272   7.3499  -3.2898  -1.8266
 AB6  O11   O  O2    0  -0.518  -3.1561  -0.0149   0.2355
 AB6  N21   N  NH2   0  -0.827  -3.5533  -2.6638   1.0350
 AB6  O31   O  OH1   0  -0.672  -5.7272  -3.1947  -0.7292
 AB6  C41   C  CH1   0   0.005  -6.3552  -0.8517  -0.7682
 AB6  O41   O  OH1   0  -0.674  -6.7798  -0.9356  -2.1116
 AB6  C51   C  CH1   0  -0.020  -5.8317   0.5495  -0.4390
 AB6  O51   O  O2    0  -0.499  -5.2851   0.5682   0.8714
 AB6  C61   C  CH2   0  -0.163  -6.9112   1.6074  -0.4829
 AB6  O61   O  OH1   0  -0.665  -6.3062   2.8681  -0.3172
 AB6  N12   N  NH1   0  -0.626   1.9924   2.1358   0.6564
 AB6  N32   N  NH2   0  -0.819  -2.8253   2.7874   0.9823
 AB6  C42   C  CH1   0   0.030  -1.9570   0.5148   0.7724
 AB6  C52   C  CH1   0   0.045  -0.8174  -0.3690   0.2576
 AB6  O52   O  OH1   0  -0.711  -0.9410  -1.6892   0.7009
 AB6  C62   C  CH1   0   0.074   0.5345   0.1685   0.7248
 AB6  O62   O  O2    0  -0.496   1.5842  -0.6222   0.2240
 AB6  N31   N  NH1   0  -0.592   4.2382  -1.9148  -0.1228
 AB6  C35   C  CH2   0  -0.255   5.1442  -2.9152  -0.6519
 AB6  N35   N  NH2   0  -0.800   8.4477  -2.6388  -2.5292
 AB6  O36   O  O     0  -0.498   2.8597   2.4469  -1.4162
 AB6  N27   N  NH2   0  -0.782   6.8318   0.1410   1.7027
 AB6  O28   O  OH1   0  -0.665   5.1292   3.4656  -0.4560
 AB6  H11   H  HCH1  0   0.247  -3.9341  -0.1891   2.1280
 AB6  H12   H  HCH1  0   0.257   0.6680   1.6484  -0.8292
 AB6  H21   H  HCH1  0   0.238  -5.4893  -1.9571   1.5419
 AB6  H221  H  HCH2  0   0.258  -0.2875   3.5094   0.5008
 AB6  H222  H  HCH2  0   0.230  -0.3867   2.4720   1.9162
 AB6  H24   H  HCH1  0   0.249   4.2092   3.3493   1.3352
 AB6  H251  H  HCH2  0   0.225   4.3356   0.9519   1.6172
 AB6  H252  H  HCH2  0   0.240   4.8832   0.7031  -0.0286
 AB6  H261  H  HCH2  0   0.221   7.0237   1.8044   0.4762
 AB6  H262  H  HCH2  0   0.191   6.4725   2.2215   2.0901
 AB6  H291  H  HCH2  0   0.216   1.4258  -2.0068   1.7579
 AB6  H292  H  HCH2  0   0.193   2.7648  -0.8727   1.9075
 AB6  H301  H  HCH2  0   0.220   2.5023  -3.0552  -0.2096
 AB6  H302  H  HCH2  0   0.192   3.3545  -3.2144   1.3156
 AB6  H3    H  HCH1  0   0.217  -4.4469  -1.6759  -1.3035
 AB6  H32   H  HCH1  0   0.208  -1.8135   2.0186  -0.7368
 AB6  H331  H  HCH2  0   0.222   6.8225  -1.5805  -0.6316
 AB6  H332  H  HCH2  0   0.213   5.9910  -1.6644  -2.1799
 AB6  H341  H  HCH2  0   0.209   6.8593  -3.9764  -2.5229
 AB6  H342  H  HCH2  0   0.186   7.6795  -3.9014  -0.9737
 AB6  H211  H  HNH2  0   0.369  -3.4300  -2.8282   2.0274
 AB6  H212  H  HNH2  0   0.371  -3.7695  -3.5702   0.6378
 AB6  H4    H  HOH1  0   0.453  -6.0113  -3.3017  -1.6428
 AB6  H41   H  HCH1  0   0.224  -7.1755  -1.0987  -0.0790
 AB6  H2    H  HOH1  0   0.461  -7.7256  -0.7732  -2.1564
 AB6  H51   H  HCH1  0   0.226  -5.0637   0.8125  -1.1793
 AB6  H611  H  HCH2  0   0.202  -7.4311   1.5376  -1.4456
 AB6  H612  H  HCH2  0   0.199  -7.6525   1.4022   0.3018
 AB6  H61   H  HOH1  0   0.457  -6.9894   3.5411  -0.3844
 AB6  H5    H  HNH1  0   0.398   2.1836   2.1959   1.6458
 AB6  H321  H  HNH2  0   0.345  -2.6959   3.7530   0.7054
 AB6  H322  H  HNH2  0   0.353  -3.7397   2.5253   0.6356
 AB6  H42   H  HCH1  0   0.220  -1.9837   0.4626   1.8711
 AB6  H52   H  HCH1  0   0.186  -0.8328  -0.3159  -0.8461
 AB6  H1    H  HOH1  0   0.463  -1.8797  -1.9911   0.6476
 AB6  H62   H  HCH1  0   0.210   0.5439   0.1626   1.8269
 AB6  H31   H  HNH1  0   0.343   4.7530  -1.3487   0.5428
 AB6  H11A  H  HCH2  0   0.211   4.5984  -3.5295  -1.3763
 AB6  H12A  H  HCH2  0   0.180   5.5000  -3.6106   0.1273
 AB6  H351  H  HNH2  0   0.336   8.9581  -2.0556  -1.8768
 AB6  H352  H  HNH2  0   0.344   9.1101  -3.3392  -2.8374
 AB6  H271  H  HNH2  0   0.348   7.8213   0.1600   1.9124
 AB6  H272  H  HNH2  0   0.339   6.3713  -0.1187   2.5662
 AB6  H28   H  HOH1  0   0.440   4.9129   3.1606  -1.3471

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
 AB6  C11  C21   single  1.532  0.020  1.532
 AB6  C11  O11   single  1.391  0.020  1.391
 AB6  C11  O51   single  1.396  0.020  1.396
 AB6  C11  H11   single  0.970  0.020  1.090
 AB6  C12  C22   single  1.524  0.020  1.524
 AB6  C12  N12   single  1.444  0.020  1.444
 AB6  C12  C62   single  1.530  0.020  1.530
 AB6  C12  H12   single  0.970  0.020  1.090
 AB6  C21  C31   single  1.521  0.020  1.521
 AB6  C21  N21   single  1.456  0.020  1.456
 AB6  C21  H21   single  0.970  0.020  1.090
 AB6  C22  C32   single  1.523  0.020  1.523
 AB6  C22  H221  single  0.970  0.020  1.090
 AB6  C22  H222  single  0.970  0.020  1.090
 AB6  C23  C24   single  1.527  0.020  1.527
 AB6  C23  N12   single  1.337  0.020  1.337
 AB6  C23  O36   double  1.225  0.020  1.225
 AB6  C24  C25   single  1.531  0.020  1.531
 AB6  C24  O28   single  1.400  0.020  1.400
 AB6  C24  H24   single  0.970  0.020  1.090
 AB6  C25  C26   single  1.518  0.020  1.518
 AB6  C25  H251  single  0.970  0.020  1.090
 AB6  C25  H252  single  0.970  0.020  1.090
 AB6  C26  N27   single  1.456  0.020  1.456
 AB6  C26  H261  single  0.970  0.020  1.090
 AB6  C26  H262  single  0.970  0.020  1.090
 AB6  C29  C30   single  1.513  0.020  1.513
 AB6  C29  O62   single  1.412  0.020  1.412
 AB6  C29  H291  single  0.970  0.020  1.090
 AB6  C29  H292  single  0.970  0.020  1.090
 AB6  C30  N31   single  1.447  0.020  1.447
 AB6  C30  H301  single  0.970  0.020  1.090
 AB6  C30  H302  single  0.970  0.020  1.090
 AB6  C31  O31   single  1.409  0.020  1.409
 AB6  C31  C41   single  1.527  0.020  1.527
 AB6  C31  H3    single  0.970  0.020  1.090
 AB6  C32  N32   single  1.454  0.020  1.454
 AB6  C32  C42   single  1.525  0.020  1.525
 AB6  C32  H32   single  0.970  0.020  1.090
 AB6  C33  C34   single  1.520  0.020  1.520
 AB6  C33  C35   single  1.521  0.020  1.521
 AB6  C33  H331  single  0.970  0.020  1.090
 AB6  C33  H332  single  0.970  0.020  1.090
 AB6  C34  N35   single  1.457  0.020  1.457
 AB6  C34  H341  single  0.970  0.020  1.090
 AB6  C34  H342  single  0.970  0.020  1.090
 AB6  O11  C42   single  1.417  0.020  1.417
 AB6  N21  H211  single  0.890  0.020  1.040
 AB6  N21  H212  single  0.890  0.020  1.040
 AB6  O31  H4    single  0.850  0.020  0.980
 AB6  C41  O41   single  1.411  0.020  1.411
 AB6  C41  C51   single  1.532  0.020  1.532
 AB6  C41  H41   single  0.970  0.020  1.090
 AB6  O41  H2    single  0.850  0.020  0.980
 AB6  C51  O51   single  1.420  0.020  1.420
 AB6  C51  C61   single  1.512  0.020  1.512
 AB6  C51  H51   single  0.970  0.020  1.090
 AB6  C61  O61   single  1.408  0.020  1.408
 AB6  C61  H611  single  0.970  0.020  1.090
 AB6  C61  H612  single  0.970  0.020  1.090
 AB6  O61  H61   single  0.850  0.020  0.980
 AB6  N12  H5    single  0.860  0.020  1.020
 AB6  N32  H321  single  0.890  0.020  1.040
 AB6  N32  H322  single  0.890  0.020  1.040
 AB6  C42  C52   single  1.531  0.020  1.531
 AB6  C42  H42   single  0.970  0.020  1.090
 AB6  C52  O52   single  1.398  0.020  1.398
 AB6  C52  C62   single  1.528  0.020  1.528
 AB6  C52  H52   single  0.970  0.020  1.090
 AB6  O52  H1    single  0.850  0.020  0.980
 AB6  C62  O62   single  1.406  0.020  1.406
 AB6  C62  H62   single  0.970  0.020  1.090
 AB6  N31  C35   single  1.450  0.020  1.450
 AB6  N31  H31   single  0.890  0.020  1.040
 AB6  C35  H11A  single  0.970  0.020  1.090
 AB6  C35  H12A  single  0.970  0.020  1.090
 AB6  N35  H351  single  0.890  0.020  1.040
 AB6  N35  H352  single  0.890  0.020  1.040
 AB6  N27  H271  single  0.890  0.020  1.040
 AB6  N27  H272  single  0.890  0.020  1.040
 AB6  O28  H28   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
 AB6  H11   C11  O51   105.63  3.000
 AB6  H11   C11  O11   110.72  3.000
 AB6  O51   C11  O11   111.03  3.000
 AB6  H11   C11  C21   109.73  3.000
 AB6  O51   C11  C21   110.30  3.000
 AB6  O11   C11  C21   109.38  3.000
 AB6  H12   C12  C62   109.00  3.000
 AB6  H12   C12  N12   106.97  3.000
 AB6  C62   C12  N12   110.86  3.000
 AB6  H12   C12  C22   109.04  3.000
 AB6  C62   C12  C22   109.84  3.000
 AB6  N12   C12  C22   111.06  3.000
 AB6  H21   C21  N21   111.55  3.000
 AB6  H21   C21  C31   107.70  3.000
 AB6  N21   C21  C31   111.50  3.000
 AB6  H21   C21  C11   106.68  3.000
 AB6  N21   C21  C11   109.71  3.000
 AB6  C31   C21  C11   109.56  3.000
 AB6  H222  C22  H221  106.86  3.000
 AB6  H222  C22  C32   109.28  3.000
 AB6  H221  C22  C32   109.64  3.000
 AB6  H222  C22  C12   109.85  3.000
 AB6  H221  C22  C12   109.37  3.000
 AB6  C32   C22  C12   111.72  3.000
 AB6  O36   C23  N12   124.53  3.000
 AB6  O36   C23  C24   119.71  3.000
 AB6  N12   C23  C24   115.69  3.000
 AB6  H24   C24  O28   107.23  3.000
 AB6  H24   C24  C25   109.35  3.000
 AB6  O28   C24  C25   113.03  3.000
 AB6  H24   C24  C23   110.28  3.000
 AB6  O28   C24  C23   109.99  3.000
 AB6  C25   C24  C23   106.98  3.000
 AB6  H252  C25  H251  106.41  3.000
 AB6  H252  C25  C26   109.28  3.000
 AB6  H251  C25  C26   108.85  3.000
 AB6  H252  C25  C24   109.44  3.000
 AB6  H251  C25  C24   108.08  3.000
 AB6  C26   C25  C24   114.46  3.000
 AB6  H262  C26  H261  106.51  3.000
 AB6  H262  C26  N27   113.54  3.000
 AB6  H261  C26  N27   108.33  3.000
 AB6  H262  C26  C25   109.52  3.000
 AB6  H261  C26  C25   109.54  3.000
 AB6  N27   C26  C25   109.30  3.000
 AB6  H292  C29  H291  106.73  3.000
 AB6  H292  C29  O62   110.47  3.000
 AB6  H291  C29  O62   110.96  3.000
 AB6  H292  C29  C30   109.67  3.000
 AB6  H291  C29  C30   107.62  3.000
 AB6  O62   C29  C30   111.24  3.000
 AB6  H302  C30  H301  105.92  3.000
 AB6  H302  C30  N31   112.66  3.000
 AB6  H301  C30  N31   108.94  3.000
 AB6  H302  C30  C29   106.39  3.000
 AB6  H301  C30  C29   109.09  3.000
 AB6  N31   C30  C29   113.52  3.000
 AB6  H3    C31  C41   108.47  3.000
 AB6  H3    C31  O31   110.39  3.000
 AB6  C41   C31  O31   111.41  3.000
 AB6  H3    C31  C21   109.06  3.000
 AB6  C41   C31  C21   109.63  3.000
 AB6  O31   C31  C21   107.87  3.000
 AB6  H32   C32  C42   107.62  3.000
 AB6  H32   C32  N32   112.76  3.000
 AB6  C42   C32  N32   110.13  3.000
 AB6  H32   C32  C22   107.74  3.000
 AB6  C42   C32  C22   109.38  3.000
 AB6  N32   C32  C22   109.13  3.000
 AB6  H332  C33  H331  106.91  3.000
 AB6  H332  C33  C35   109.47  3.000
 AB6  H331  C33  C35   108.97  3.000
 AB6  H332  C33  C34   109.43  3.000
 AB6  H331  C33  C34   109.52  3.000
 AB6  C35   C33  C34   112.39  3.000
 AB6  H342  C34  H341  106.20  3.000
 AB6  H342  C34  N35   113.36  3.000
 AB6  H341  C34  N35   108.14  3.000
 AB6  H342  C34  C33   108.86  3.000
 AB6  H341  C34  C33   109.22  3.000
 AB6  N35   C34  C33   110.90  3.000
 AB6  C42   O11  C11   120.00  3.000
 AB6  H212  N21  H211  105.36  3.000
 AB6  H212  N21  C21   109.77  3.000
 AB6  H211  N21  C21   109.35  3.000
 AB6  H4    O31  C31   108.06  3.000
 AB6  H41   C41  C51   109.02  3.000
 AB6  H41   C41  O41   111.03  3.000
 AB6  C51   C41  O41   111.21  3.000
 AB6  H41   C41  C31   108.13  3.000
 AB6  C51   C41  C31   109.90  3.000
 AB6  O41   C41  C31   107.49  3.000
 AB6  H2    O41  C41   109.30  3.000
 AB6  H51   C51  C61   108.18  3.000
 AB6  H51   C51  O51   110.46  3.000
 AB6  C61   C51  O51   107.00  3.000
 AB6  H51   C51  C41   108.24  3.000
 AB6  C61   C51  C41   112.94  3.000
 AB6  O51   C51  C41   109.99  3.000
 AB6  C51   O51  C11   114.87  3.000
 AB6  H612  C61  H611  107.17  3.000
 AB6  H612  C61  O61   111.91  3.000
 AB6  H611  C61  O61   111.35  3.000
 AB6  H612  C61  C51   109.28  3.000
 AB6  H611  C61  C51   108.63  3.000
 AB6  O61   C61  C51   108.44  3.000
 AB6  H61   O61  C61   108.25  3.000
 AB6  H5    N12  C23   118.20  3.000
 AB6  H5    N12  C12   117.27  3.000
 AB6  C23   N12  C12   124.33  3.000
 AB6  H322  N32  H321  105.58  3.000
 AB6  H322  N32  C32   110.67  3.000
 AB6  H321  N32  C32   109.04  3.000
 AB6  H42   C42  C52   109.05  3.000
 AB6  H42   C42  O11   109.89  3.000
 AB6  C52   C42  O11   106.66  3.000
 AB6  H42   C42  C32   108.35  3.000
 AB6  C52   C42  C32   112.42  3.000
 AB6  O11   C42  C32   110.44  3.000
 AB6  H52   C52  C62   107.51  3.000
 AB6  H52   C52  O52   111.15  3.000
 AB6  C62   C52  O52   108.26  3.000
 AB6  H52   C52  C42   107.32  3.000
 AB6  C62   C52  C42   110.65  3.000
 AB6  O52   C52  C42   111.88  3.000
 AB6  H1    O52  C52   110.83  3.000
 AB6  H62   C62  O62   110.29  3.000
 AB6  H62   C62  C52   108.15  3.000
 AB6  O62   C62  C52   110.71  3.000
 AB6  H62   C62  C12   107.85  3.000
 AB6  O62   C62  C12   110.00  3.000
 AB6  C52   C62  C12   109.78  3.000
 AB6  C62   O62  C29   114.24  3.000
 AB6  H31   N31  C35   107.91  3.000
 AB6  H31   N31  C30   109.42  3.000
 AB6  C35   N31  C30   112.87  3.000
 AB6  H12A  C35  H11A  105.92  3.000
 AB6  H12A  C35  N31   112.26  3.000
 AB6  H11A  C35  N31   108.48  3.000
 AB6  H12A  C35  C33   109.46  3.000
 AB6  H11A  C35  C33   109.43  3.000
 AB6  N31   C35  C33   111.13  3.000
 AB6  H352  N35  H351  105.36  3.000
 AB6  H352  N35  C34   109.32  3.000
 AB6  H351  N35  C34   109.04  3.000
 AB6  H272  N27  H271  105.83  3.000
 AB6  H272  N27  C26   109.47  3.000
 AB6  H271  N27  C26   109.84  3.000
 AB6  H28   O28  C24   107.20  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
 AB6  CONST_01  C24   C23  N12  C12  180.00   0.0  0
 AB6  CONST_02  O36   C23  N12  C12    0.00   0.0  0
 AB6  CONST_03  H5    N12  C23  C24    0.00   0.0  0
 AB6  Var_01    H291  C29  O62  C62   47.76  30.0  2
 AB6  Var_02    N27   C26  C25  C24  176.78  30.0  3
 AB6  Var_03    C35   N31  C30  C29  175.30  30.0  3
 AB6  Var_04    C33   C35  N31  C30  179.58  30.0  3
 AB6  Var_05    N31   C35  C33  C34  176.48  30.0  3
 AB6  Var_06    N31   C30  C29  O62   65.86  30.0  3
 AB6  Var_07    N35   C34  C33  C35  177.40  30.0  3
 AB6  Var_08    H271  N27  C26  C25  173.10  30.0  3
 AB6  Var_09    H351  N35  C34  C33   64.79  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
 AB6  chir_01  C11  C21  O11  O51  negativ
 AB6  chir_02  C12  N12  C22  C62  positiv
 AB6  chir_03  C21  N21  C11  C31  negativ
 AB6  chir_04  C24  C23  C25  O28  negativ
 AB6  chir_05  C31  C21  O31  C41  negativ
 AB6  chir_06  C32  N32  C22  C42  negativ
 AB6  chir_07  C41  O41  C31  C51  negativ
 AB6  chir_08  C51  O51  C41  C61  negativ
 AB6  chir_09  C42  O11  C32  C52  positiv
 AB6  chir_10  C52  O52  C62  C42  positiv
 AB6  chir_11  C62  O62  C12  C52  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
 AB6  plan-1  C12  0.020
 AB6  plan-1  C23  0.020
 AB6  plan-1  C24  0.020
 AB6  plan-1  N12  0.020
 AB6  plan-1  O36  0.020
 AB6  plan-1  H5   0.020

