# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 04:33:06 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2~{R},3~{R},4~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(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
 HJO  HJO  "N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide"
  ligand  75  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HJO
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
 HJO  C2   C  CH3   0  -0.804  191.1190  93.9762  -14.9423
 HJO  C1   C  C     0   0.502  192.5505  93.5826  -15.1951
 HJO  O1   O  O     0  -0.502  193.2525  94.1909  -15.9935
 HJO  C11  C  CH1   0   0.290  189.5429  88.7597  -10.4632
 HJO  C12  C  CR16  0  -0.117  192.3439  91.6971  -13.5489
 HJO  C13  C  CH1   0   0.291  192.2836  90.0020  -16.1821
 HJO  C21  C  CH1   0  -0.120  189.6388  88.3294   -8.9973
 HJO  C22  C  C     0  -0.481  193.3569  90.8475  -12.7955
 HJO  C23  C  CH1   0  -0.017  192.2009  90.3801  -17.6694
 HJO  C31  C  CH2   0  -0.462  190.0520  86.8585   -8.8885
 HJO  C32  C  CR16  0  -0.121  192.7151  90.1266  -11.6053
 HJO  C33  C  CH1   0  -0.078  190.9170  89.8333  -18.3015
 HJO  C41  C  CH2   0  -0.444  189.1964  85.9688   -9.7909
 HJO  C42  C  CR16  0   0.038  191.2080  89.8482  -11.8657
 HJO  C43  C  CT    0   0.184  190.7772  88.3019  -17.9873
 HJO  C51  C  CH1   0   0.043  189.2049  86.5398  -11.1970
 HJO  C52  C  CR16  0   0.006  190.9815  89.5272  -13.3487
 HJO  C53  C  CH2   0  -0.190  191.9723  87.8256  -17.1535
 HJO  C61  C  CH2   0  -0.310  188.3640  85.7889  -12.2080
 HJO  C62  C  CR16  0   0.026  191.1934  90.8270  -14.1430
 HJO  C83  C  CH3   0  -0.712  189.4674  88.0464  -17.2527
 HJO  N12  N  NH1   0  -0.619  193.0313  92.5232  -14.5142
 HJO  N21  N  NH2   0  -0.796  190.4759  89.2680   -8.2720
 HJO  N32  N  NH2   0  -0.790  193.5229  88.9600  -11.2995
 HJO  N33  N  NH1   0  -0.615  190.8788  90.1287  -19.7237
 HJO  N61  N  NH2   0  -0.805  188.4430  86.4433  -13.5139
 HJO  O11  O  O2    0  -0.518  190.8337  88.8061  -10.9956
 HJO  O23  O  OH1   0  -0.659  192.2229  91.7695  -17.8504
 HJO  O43  O  OH1   0  -0.670  190.8129  87.5793  -19.2045
 HJO  O51  O  O2    0  -0.501  188.7242  87.8777  -11.1701
 HJO  O52  O  OH1   0  -0.695  189.6802  89.1079  -13.6499
 HJO  O53  O  O2    0  -0.501  192.2127  88.6092  -16.0062
 HJO  O62  O  O2    0  -0.496  191.2281  90.6475  -15.5396
 HJO  H1   H  HCH3  0   0.267  190.9596  94.9971  -15.2804
 HJO  H2   H  HCH3  0   0.270  190.4579  93.3236  -15.5141
 HJO  H3   H  HCH3  0   0.257  190.8268  93.9050  -13.8951
 HJO  H4   H  HCH1  0   0.222  189.0649  89.7449  -10.5287
 HJO  H5   H  HCR6  0   0.271  191.8726  92.3582  -12.8138
 HJO  H6   H  HCH1  0   0.211  193.2484  90.3241  -15.7698
 HJO  H7   H  HCH1  0   0.229  188.6230  88.4254   -8.5977
 HJO  H8   H  H     0   0.242  193.7984  90.1118  -13.4764
 HJO  H9   H  H     0   0.263  194.1791  91.4713  -12.4401
 HJO  H10  H  HCH1  0   0.218  193.0574  89.9166  -18.1795
 HJO  H11  H  HCH2  0   0.219  191.1056  86.7562   -9.1699
 HJO  H12  H  HCH2  0   0.234  189.9762  86.5382   -7.8462
 HJO  H13  H  HCR6  0   0.242  192.7651  90.7845  -10.7326
 HJO  H14  H  HCH1  0   0.231  190.0777  90.3355  -17.8009
 HJO  H15  H  HCH2  0   0.219  188.1684  85.9215   -9.4165
 HJO  H16  H  HCH2  0   0.232  189.5832  84.9469   -9.7985
 HJO  H17  H  HCR6  0   0.215  190.6330  90.7518  -11.6106
 HJO  H18  H  HCH1  0   0.204  190.2366  86.5243  -11.5731
 HJO  H19  H  HCR6  0   0.215  191.7181  88.7699  -13.6453
 HJO  H20  H  HCH2  0   0.238  191.7840  86.8105  -16.7946
 HJO  H21  H  HCH2  0   0.221  192.8606  87.7789  -17.7955
 HJO  H22  H  HCH2  0   0.233  188.7665  84.7777  -12.2880
 HJO  H23  H  HCH2  0   0.212  187.3334  85.6887  -11.8470
 HJO  H24  H  HCR6  0   0.245  190.2722  91.4007  -13.9978
 HJO  H25  H  HCH3  0   0.242  189.4454  88.5650  -16.2964
 HJO  H26  H  HCH3  0   0.240  188.6196  88.3959  -17.8450
 HJO  H27  H  HCH3  0   0.230  189.3301  86.9795  -17.0542
 HJO  H28  H  HCH3  0   0.223  189.9556  91.3017  -21.1727
 HJO  H29  H  HCH3  0   0.190  188.9859  91.1397  -19.7040
 HJO  H30  H  HCH3  0   0.221  190.4116  92.1782  -19.7202
 HJO  H31  H  HNH1  0   0.391  193.9828  92.2674  -14.7385
 HJO  H32  H  HNH2  0   0.345  190.4315  89.0610   -7.2820
 HJO  H33  H  HNH2  0   0.340  191.4442  89.1363   -8.5400
 HJO  H35  H  HNH2  0   0.349  193.1460  88.4771  -10.4943
 HJO  H36  H  HNH2  0   0.339  193.4872  88.2982  -12.0669
 HJO  H38  H  HNH1  0   0.355  190.5840  89.3015  -20.2218
 HJO  H40  H  HNH2  0   0.362  188.3977  85.7568  -14.2546
 HJO  H41  H  HNH2  0   0.357  187.6388  87.0423  -13.6458
 HJO  H43  H  HOH1  0   0.451  193.0927  92.1092  -17.6160
 HJO  H44  H  HOH1  0   0.457  190.4014  86.7197  -19.0667
 HJO  H45  H  HOH1  0   0.465  189.5540  88.1530  -13.5042
 HJO  C93  C  CH3   0  -0.525  190.0129  91.2331  -20.0857

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
 HJO  O43  C43  single  1.416  0.020  1.416
 HJO  N33  C93  single  1.449  0.020  1.449
 HJO  N33  C33  single  1.453  0.020  1.453
 HJO  C43  C33  single  1.570  0.020  1.570
 HJO  C43  C53  single  1.533  0.020  1.533
 HJO  C43  C83  single  1.523  0.020  1.523
 HJO  C33  C23  single  1.532  0.020  1.532
 HJO  C53  O53  single  1.410  0.020  1.410
 HJO  C23  O23  single  1.401  0.020  1.401
 HJO  C23  C13  single  1.537  0.020  1.537
 HJO  O53  C13  single  1.406  0.020  1.406
 HJO  C13  O62  single  1.394  0.020  1.394
 HJO  O1   C1   double  1.225  0.020  1.225
 HJO  O62  C62  single  1.409  0.020  1.409
 HJO  C1   N12  single  1.348  0.020  1.348
 HJO  C1   C2   single  1.506  0.020  1.506
 HJO  N12  C12  single  1.445  0.020  1.445
 HJO  C62  C12  single  1.560  0.020  1.560
 HJO  C62  C52  single  1.538  0.020  1.538
 HJO  O52  C52  single  1.400  0.020  1.400
 HJO  C12  C22  single  1.522  0.020  1.522
 HJO  C52  C42  single  1.534  0.020  1.534
 HJO  C22  C32  single  1.532  0.020  1.532
 HJO  C42  C32  single  1.555  0.020  1.555
 HJO  C42  O11  single  1.408  0.020  1.408
 HJO  C11  O11  single  1.397  0.020  1.397
 HJO  C11  O51  single  1.396  0.020  1.396
 HJO  C11  C21  single  1.531  0.020  1.531
 HJO  C32  N32  single  1.452  0.020  1.452
 HJO  N21  C21  single  1.452  0.020  1.452
 HJO  O51  C51  single  1.422  0.020  1.422
 HJO  C21  C31  single  1.532  0.020  1.532
 HJO  C51  C61  single  1.514  0.020  1.514
 HJO  C51  C41  single  1.518  0.020  1.518
 HJO  C31  C41  single  1.529  0.020  1.529
 HJO  C61  N61  single  1.463  0.020  1.463
 HJO  C2   H1   single  0.970  0.020  1.090
 HJO  C2   H2   single  0.970  0.020  1.090
 HJO  C2   H3   single  0.970  0.020  1.090
 HJO  C11  H4   single  0.970  0.020  1.090
 HJO  C12  H5   single  0.970  0.020  1.090
 HJO  C13  H6   single  0.970  0.020  1.090
 HJO  C21  H7   single  0.970  0.020  1.090
 HJO  C22  H8   single  0.970  0.020  1.090
 HJO  C22  H9   single  0.970  0.020  1.090
 HJO  C23  H10  single  0.970  0.020  1.090
 HJO  C31  H11  single  0.970  0.020  1.090
 HJO  C31  H12  single  0.970  0.020  1.090
 HJO  C32  H13  single  0.970  0.020  1.090
 HJO  C33  H14  single  0.970  0.020  1.090
 HJO  C41  H15  single  0.970  0.020  1.090
 HJO  C41  H16  single  0.970  0.020  1.090
 HJO  C42  H17  single  0.970  0.020  1.090
 HJO  C51  H18  single  0.970  0.020  1.090
 HJO  C52  H19  single  0.970  0.020  1.090
 HJO  C53  H20  single  0.970  0.020  1.090
 HJO  C53  H21  single  0.970  0.020  1.090
 HJO  C61  H22  single  0.970  0.020  1.090
 HJO  C61  H23  single  0.970  0.020  1.090
 HJO  C62  H24  single  0.970  0.020  1.090
 HJO  C83  H25  single  0.970  0.020  1.090
 HJO  C83  H26  single  0.970  0.020  1.090
 HJO  C83  H27  single  0.970  0.020  1.090
 HJO  C93  H28  single  0.970  0.020  1.090
 HJO  C93  H29  single  0.970  0.020  1.090
 HJO  C93  H30  single  0.970  0.020  1.090
 HJO  N12  H31  single  0.860  0.020  1.020
 HJO  N21  H32  single  0.890  0.020  1.040
 HJO  N21  H33  single  0.890  0.020  1.040
 HJO  N32  H35  single  0.890  0.020  1.040
 HJO  N32  H36  single  0.890  0.020  1.040
 HJO  N33  H38  single  0.890  0.020  1.040
 HJO  N61  H40  single  0.890  0.020  1.040
 HJO  N61  H41  single  0.890  0.020  1.040
 HJO  O23  H43  single  0.850  0.020  0.980
 HJO  O43  H44  single  0.850  0.020  0.980
 HJO  O52  H45  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
 HJO  H3   C2   H2   107.60  3.000
 HJO  H3   C2   H1   108.72  3.000
 HJO  H2   C2   H1   108.05  3.000
 HJO  H3   C2   C1   113.53  3.000
 HJO  H2   C2   C1   109.37  3.000
 HJO  H1   C2   C1   109.43  3.000
 HJO  N12  C1   O1   121.00  3.000
 HJO  N12  C1   C2   117.36  3.000
 HJO  O1   C1   C2   121.63  3.000
 HJO  H4   C11  O51  106.36  3.000
 HJO  H4   C11  O11  110.49  3.000
 HJO  O51  C11  O11  111.72  3.000
 HJO  H4   C11  C21  109.69  3.000
 HJO  O51  C11  C21  110.13  3.000
 HJO  O11  C11  C21  108.45  3.000
 HJO  H5   C12  N12  107.94  3.000
 HJO  H5   C12  C62  105.96  3.000
 HJO  N12  C12  C62  114.55  3.000
 HJO  H5   C12  C22  106.93  3.000
 HJO  C62  C12  C22  111.60  3.000
 HJO  N12  C12  C22  109.47  3.000
 HJO  H6   C13  O62  110.89  3.000
 HJO  H6   C13  O53  106.74  3.000
 HJO  O62  C13  O53  111.28  3.000
 HJO  H6   C13  C23  109.79  3.000
 HJO  O62  C13  C23  106.94  3.000
 HJO  O53  C13  C23  111.23  3.000
 HJO  H7   C21  N21  107.20  3.000
 HJO  H7   C21  C31  107.96  3.000
 HJO  N21  C21  C31  115.45  3.000
 HJO  H7   C21  C11  105.46  3.000
 HJO  C31  C21  C11  110.79  3.000
 HJO  N21  C21  C11  109.44  3.000
 HJO  H9   C22  H8   106.41  3.000
 HJO  H9   C22  C32  109.36  3.000
 HJO  H8   C22  C32  109.61  3.000
 HJO  H9   C22  C12  110.10  3.000
 HJO  H8   C22  C12  109.61  3.000
 HJO  C32  C22  C12  111.62  3.000
 HJO  H10  C23  O23  110.23  3.000
 HJO  H10  C23  C33  108.12  3.000
 HJO  O23  C23  C33  108.28  3.000
 HJO  H10  C23  C13  107.67  3.000
 HJO  O23  C23  C13  111.60  3.000
 HJO  C33  C23  C13  110.89  3.000
 HJO  H12  C31  H11  106.52  3.000
 HJO  H12  C31  C41  110.70  3.000
 HJO  H11  C31  C41  109.41  3.000
 HJO  H12  C31  C21  109.30  3.000
 HJO  H11  C31  C21  109.32  3.000
 HJO  C41  C31  C21  111.46  3.000
 HJO  H13  C32  N32  106.85  3.000
 HJO  H13  C32  C42  106.59  3.000
 HJO  N32  C32  C42  115.53  3.000
 HJO  H13  C32  C22  108.51  3.000
 HJO  N32  C32  C22  107.98  3.000
 HJO  C42  C32  C22  111.11  3.000
 HJO  H14  C33  N33  109.44  3.000
 HJO  H14  C33  C43  106.66  3.000
 HJO  N33  C33  C43  113.07  3.000
 HJO  H14  C33  C23  106.80  3.000
 HJO  C43  C33  C23  109.90  3.000
 HJO  N33  C33  C23  110.69  3.000
 HJO  H16  C41  H15  107.12  3.000
 HJO  H16  C41  C51  110.08  3.000
 HJO  H15  C41  C51  109.77  3.000
 HJO  H16  C41  C31  110.50  3.000
 HJO  H15  C41  C31  110.40  3.000
 HJO  C51  C41  C31  108.95  3.000
 HJO  H17  C42  O11  108.99  3.000
 HJO  H17  C42  C52  108.58  3.000
 HJO  O11  C42  C52  113.78  3.000
 HJO  H17  C42  C32  108.69  3.000
 HJO  O11  C42  C32  106.66  3.000
 HJO  C52  C42  C32  110.03  3.000
 HJO  O43  C43  C83  110.53  3.000
 HJO  C83  C43  C53  110.85  3.000
 HJO  O43  C43  C53  106.82  3.000
 HJO  C83  C43  C33  109.68  3.000
 HJO  C53  C43  C33  110.03  3.000
 HJO  O43  C43  C33  108.88  3.000
 HJO  H18  C51  O51  109.72  3.000
 HJO  H18  C51  C61  106.62  3.000
 HJO  O51  C51  C61  106.95  3.000
 HJO  H18  C51  C41  108.49  3.000
 HJO  C61  C51  C41  115.40  3.000
 HJO  O51  C51  C41  109.55  3.000
 HJO  H19  C52  O52  111.04  3.000
 HJO  H19  C52  C62  110.56  3.000
 HJO  O52  C52  C62  105.67  3.000
 HJO  H19  C52  C42  107.85  3.000
 HJO  O52  C52  C42  114.07  3.000
 HJO  C62  C52  C42  107.58  3.000
 HJO  H21  C53  H20  106.98  3.000
 HJO  H21  C53  O53  111.21  3.000
 HJO  H20  C53  O53  106.16  3.000
 HJO  H21  C53  C43  109.03  3.000
 HJO  H20  C53  C43  109.44  3.000
 HJO  O53  C53  C43  113.76  3.000
 HJO  H23  C61  H22  106.62  3.000
 HJO  H23  C61  N61  112.67  3.000
 HJO  H22  C61  N61  109.22  3.000
 HJO  H23  C61  C51  110.33  3.000
 HJO  H22  C61  C51  107.68  3.000
 HJO  N61  C61  C51  110.13  3.000
 HJO  H24  C62  O62  102.65  3.000
 HJO  H24  C62  C52  104.98  3.000
 HJO  O62  C62  C52  114.06  3.000
 HJO  H24  C62  C12  106.13  3.000
 HJO  C52  C62  C12  112.11  3.000
 HJO  O62  C62  C12  115.50  3.000
 HJO  H27  C83  H26  108.25  3.000
 HJO  H27  C83  H25  107.63  3.000
 HJO  H26  C83  H25  107.97  3.000
 HJO  H27  C83  C43  111.04  3.000
 HJO  H26  C83  C43  110.63  3.000
 HJO  H25  C83  C43  111.19  3.000
 HJO  H31  N12  C12  116.85  3.000
 HJO  H31  N12  C1   115.00  3.000
 HJO  C12  N12  C1   128.11  3.000
 HJO  H33  N21  H32  105.90  3.000
 HJO  H33  N21  C21  109.56  3.000
 HJO  H32  N21  C21  109.33  3.000
 HJO  H36  N32  H35  106.12  3.000
 HJO  H36  N32  C32  110.21  3.000
 HJO  H35  N32  C32  110.11  3.000
 HJO  H38  N33  C93  109.07  3.000
 HJO  H38  N33  C33  108.91  3.000
 HJO  C93  N33  C33  114.53  3.000
 HJO  H41  N61  H40  105.72  3.000
 HJO  H41  N61  C61  109.78  3.000
 HJO  H40  N61  C61  110.36  3.000
 HJO  C42  O11  C11  120.38  3.000
 HJO  H43  O23  C23  109.42  3.000
 HJO  H44  O43  C43  108.77  3.000
 HJO  C51  O51  C11  113.95  3.000
 HJO  H45  O52  C52  112.45  3.000
 HJO  C53  O53  C13  117.22  3.000
 HJO  C62  O62  C13  122.32  3.000
 HJO  H30  C93  H29  107.40  3.000
 HJO  H30  C93  H28  107.41  3.000
 HJO  H29  C93  H28  107.59  3.000
 HJO  H30  C93  N33  111.03  3.000
 HJO  H29  C93  N33  113.99  3.000
 HJO  H28  C93  N33  109.17  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
 HJO  CONST_01  C12  N12  C1   C2      0.00   0.0  0
 HJO  CONST_02  C12  N12  C1   O1    180.00   0.0  0
 HJO  CONST_03  H31  N12  C1   C2    180.00   0.0  0
 HJO  CONST_04  H31  N12  C1   O1      0.00   0.0  0
 HJO  Var_01    C43  C53  O53  C13   -50.21  30.0  1
 HJO  Var_02    C51  C41  C31  C21    51.79  30.0  1
 HJO  Var_03    H20  C53  O53  C13  -170.61  30.0  1
 HJO  Var_04    H21  C53  O53  C13    73.36  30.0  1
 HJO  Var_05    H15  C41  C31  C21   -68.83  30.0  1
 HJO  Var_06    H16  C41  C31  C21   172.86  30.0  1
 HJO  Var_07    H11  C31  C41  C51   -69.24  30.0  1
 HJO  Var_08    H12  C31  C41  C51   173.67  30.0  1
 HJO  Var_09    H28  C93  N33  C33  -173.24  30.0  3
 HJO  Var_10    H29  C93  N33  C33   -52.91  30.0  3
 HJO  Var_11    H30  C93  N33  C33    68.54  30.0  3
 HJO  Var_12    H40  N61  C61  C51   146.15  30.0  3
 HJO  Var_13    H41  N61  C61  C51   -97.70  30.0  3
 HJO  Var_14    H1   C2   C1   O1    -18.95  30.0  3
 HJO  Var_15    H2   C2   C1   O1     99.23  30.0  3
 HJO  Var_16    H3   C2   C1   O1   -140.60  30.0  3
 HJO  Var_17    H1   C2   C1   N12   161.55  30.0  3
 HJO  Var_18    H2   C2   C1   N12   -80.27  30.0  3
 HJO  Var_19    H3   C2   C1   N12    39.90  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
 HJO  chir_01  C11  O11  O51  C21  negativ
 HJO  chir_02  C12  N12  C62  C22  negativ
 HJO  chir_03  C13  O53  O62  C23  positiv
 HJO  chir_04  C21  C11  N21  C31  positiv
 HJO  chir_05  C23  C33  O23  C13  negativ
 HJO  chir_06  C32  C22  C42  N32  negativ
 HJO  chir_07  C33  N33  C43  C23  negativ
 HJO  chir_08  C42  O11  C52  C32  positiv
 HJO  chir_09  C43  C33  C53  C83  negativ
 HJO  chir_10  C51  O51  C61  C41  positiv
 HJO  chir_11  C52  O52  C62  C42  negativ
 HJO  chir_12  C62  O62  C12  C52  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
 HJO  plan-1  C2   0.020
 HJO  plan-1  C1   0.020
 HJO  plan-1  O1   0.020
 HJO  plan-1  C12  0.020
 HJO  plan-1  N12  0.020
 HJO  plan-1  H31  0.020

