# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 23:35:13 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3~{S},4~{S},5~{S},6~{R})-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H]1[C@H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@@H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5
#
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
 HKO  HKO  "N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide"
  ligand  80  40  .  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_HKO
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
 HKO  C2   C  CR16  0  -0.129  196.0830  91.8439  -13.6979
 HKO  C3   C  CR16  0  -0.316  197.1321  91.0185  -14.0689
 HKO  C4   C  CR16  0  -0.044  197.0653  90.3684  -15.2914
 HKO  C5   C  CR16  0  -0.025  195.0436  91.2834  -15.7861
 HKO  C1   C  CR6   0  -0.282  195.0209  91.9694  -14.5774
 HKO  O1   O  OS    0  -0.649  193.6471  94.0957  -15.2318
 HKO  C11  C  CH1   0   0.276  190.1727  87.1168  -11.3432
 HKO  C12  C  CR16  0  -0.074  191.7674  91.3035  -13.4310
 HKO  C13  C  CH1   0   0.234  190.9040  89.9365  -16.1399
 HKO  C21  C  CH1   0  -0.095  188.8545  86.3558  -11.1759
 HKO  C22  C  C     0  -0.487  192.6795  90.1641  -13.0033
 HKO  C23  C  CH1   0  -0.005  191.2450  90.6482  -17.4522
 HKO  C31  C  CH2   0  -0.472  188.5004  86.1985   -9.6995
 HKO  C32  C  CR16  0  -0.110  192.0845  89.4127  -11.8034
 HKO  C33  C  CH1   0  -0.132  190.0217  90.9942  -18.3098
 HKO  C41  C  CH2   0  -0.449  189.6838  85.6417   -8.9151
 HKO  C42  C  CR16  0  -0.004  190.5500  89.4531  -11.8382
 HKO  C43  C  CT    0   0.222  189.0636  89.8116  -18.3665
 HKO  C51  C  CH1   0   0.040  190.9156  86.4947   -9.1618
 HKO  C52  C  CR16  0  -0.008  190.0357  89.4359  -13.2862
 HKO  C53  C  CH1   0  -0.023  189.2015  88.7410  -17.3342
 HKO  C61  C  CH2   0  -0.301  192.1662  85.9571   -8.4965
 HKO  C62  C  CR16  0   0.003  190.3813  90.7882  -13.9181
 HKO  C83  C  CH2   0  -0.530  188.0114  89.6522  -17.3079
 HKO  N1   N  N     0  -0.394  196.0452  90.4938  -16.1356
 HKO  N12  N  NC1   0  -0.778  192.3455  92.1283  -14.4892
 HKO  N21  N  NH2   0  -0.819  187.8156  87.0114  -11.9692
 HKO  N32  N  NH2   0  -0.806  192.5424  90.0206  -10.5608
 HKO  N33  N  NH1   0  -0.592  189.3554  92.2117  -17.8921
 HKO  N61  N  NH2   0  -0.799  193.2859  86.8707   -8.6654
 HKO  O11  O  O2    0  -0.511  189.9434  88.4617  -11.0303
 HKO  O2   O  OS    0  -0.641  193.7913  93.4317  -12.8100
 HKO  O23  O  OH1   0  -0.666  192.0334  89.7975  -18.2538
 HKO  O43  O  OH1   0  -0.657  188.6557  89.4304  -19.6424
 HKO  O51  O  O2    0  -0.507  191.1880  86.5676  -10.5591
 HKO  O52  O  OH1   0  -0.705  188.6525  89.2790  -13.3768
 HKO  O53  O  O2    0  -0.475  190.1901  88.7567  -16.3539
 HKO  O62  O  O2    0  -0.495  190.2122  90.8327  -15.3181
 HKO  S1   S  S     0   1.385  193.6717  93.0596  -14.2119
 HKO  H1   H  HCR6  0   0.299  196.0941  92.3633  -12.7493
 HKO  H2   H  HCR6  0   0.287  197.9853  90.8793  -13.4203
 HKO  H3   H  HCR6  0   0.281  197.8713  89.7147  -15.6038
 HKO  H4   H  HCR6  0   0.296  194.2200  91.3665  -16.4862
 HKO  H5   H  HCH1  0   0.237  190.5172  87.0019  -12.3778
 HKO  H6   H  HCR6  0   0.273  191.5738  91.9202  -12.5462
 HKO  H7   H  HCH1  0   0.240  191.8401  89.6151  -15.6676
 HKO  H8   H  HCH1  0   0.247  189.0225  85.3605  -11.5983
 HKO  H9   H  H     0   0.255  192.8435  89.4721  -13.8318
 HKO  H10  H  H     0   0.259  193.6661  90.5300  -12.7149
 HKO  H11  H  HCH1  0   0.234  191.7929  91.5619  -17.1961
 HKO  H12  H  HCH2  0   0.226  188.2166  87.1726   -9.2871
 HKO  H13  H  HCH2  0   0.245  187.6283  85.5484   -9.6008
 HKO  H14  H  HCR6  0   0.240  192.4090  88.3691  -11.8989
 HKO  H15  H  HCH1  0   0.231  190.4262  91.1056  -19.3313
 HKO  H16  H  HCH2  0   0.223  189.8827  84.6077   -9.2161
 HKO  H17  H  HCH2  0   0.238  189.4576  85.6264   -7.8466
 HKO  H18  H  HCR6  0   0.237  190.2279  90.3924  -11.3723
 HKO  H19  H  HCH1  0   0.206  190.7361  87.5034   -8.7650
 HKO  H20  H  HCR6  0   0.212  190.5639  88.6366  -13.8296
 HKO  H21  H  HCH1  0   0.261  189.0259  87.7210  -17.6600
 HKO  H23  H  HCH2  0   0.225  191.9555  85.8663   -7.4283
 HKO  H24  H  HCH2  0   0.195  192.3577  84.9384   -8.8645
 HKO  H25  H  HCR6  0   0.261  189.6366  91.5003  -13.5504
 HKO  H26  H  HCH2  0   0.264  187.9330  90.4096  -16.5402
 HKO  H27  H  HCH2  0   0.260  187.0648  89.2235  -17.6150
 HKO  H29  H  HCH3  0   0.236  189.4547  94.2843  -18.0312
 HKO  H30  H  HCH3  0   0.226  190.9397  93.5364  -17.4787
 HKO  H31  H  HCH3  0   0.194  190.5123  93.4680  -19.1912
 HKO  H32  H  HNC1  0   0.427  191.6699  92.6424  -15.0457
 HKO  H33  H  HNH2  0   0.370  187.1937  86.3229  -12.3724
 HKO  H34  H  HNH2  0   0.366  187.2393  87.5915  -11.3701
 HKO  H36  H  HNH2  0   0.344  192.1374  89.5255   -9.7744
 HKO  H37  H  HNH2  0   0.345  193.5423  89.8831  -10.4719
 HKO  H39  H  HNH1  0   0.352  188.4651  92.2607  -18.3700
 HKO  H41  H  HNH2  0   0.349  194.0719  86.5445   -8.1185
 HKO  H42  H  HNH2  0   0.342  193.5955  86.8552   -9.6284
 HKO  H44  H  HOH1  0   0.455  192.8403  89.5737  -17.7789
 HKO  H45  H  HOH1  0   0.448  189.4122  89.0477  -20.1010
 HKO  H46  H  HOH1  0   0.462  188.3882  88.4147  -12.9794
 HKO  C93  C  CH3   0  -0.530  190.1044  93.4211  -18.1713

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
 HKO  O43  C43  single    1.393  0.020  1.393
 HKO  O23  C23  single    1.410  0.020  1.410
 HKO  C33  C43  single    1.523  0.020  1.523
 HKO  C33  N33  single    1.449  0.020  1.449
 HKO  C33  C23  single    1.534  0.020  1.534
 HKO  C93  N33  single    1.450  0.020  1.450
 HKO  C43  C83  single    1.501  0.020  1.501
 HKO  C43  C53  single    1.494  0.020  1.494
 HKO  C23  C13  single    1.531  0.020  1.531
 HKO  C53  O53  single    1.392  0.020  1.392
 HKO  N1   C5   aromatic  1.322  0.020  1.322
 HKO  N1   C4   aromatic  1.330  0.020  1.330
 HKO  O53  C13  single    1.395  0.020  1.395
 HKO  C13  O62  single    1.399  0.020  1.399
 HKO  C5   C1   aromatic  1.390  0.020  1.390
 HKO  C4   C3   aromatic  1.386  0.020  1.386
 HKO  O62  C62  single    1.411  0.020  1.411
 HKO  O1   S1   double    1.454  0.020  1.454
 HKO  C1   S1   single    1.773  0.020  1.773
 HKO  C1   C2   aromatic  1.385  0.020  1.385
 HKO  N12  S1   single    1.644  0.020  1.644
 HKO  N12  C12  single    1.461  0.020  1.461
 HKO  S1   O2   double    1.455  0.020  1.455
 HKO  C3   C2   aromatic  1.386  0.020  1.386
 HKO  C62  C12  single    1.557  0.020  1.557
 HKO  C62  C52  single    1.532  0.020  1.532
 HKO  O52  C52  single    1.395  0.020  1.395
 HKO  C12  C22  single    1.521  0.020  1.521
 HKO  C52  C42  single    1.537  0.020  1.537
 HKO  C22  C32  single    1.536  0.020  1.536
 HKO  C42  C32  single    1.535  0.020  1.535
 HKO  C42  O11  single    1.415  0.020  1.415
 HKO  C32  N32  single    1.457  0.020  1.457
 HKO  C11  O11  single    1.400  0.020  1.400
 HKO  C11  O51  single    1.395  0.020  1.395
 HKO  C11  C21  single    1.531  0.020  1.531
 HKO  N21  C21  single    1.462  0.020  1.462
 HKO  O51  C51  single    1.425  0.020  1.425
 HKO  C21  C31  single    1.526  0.020  1.526
 HKO  C51  C61  single    1.515  0.020  1.515
 HKO  C51  C41  single    1.518  0.020  1.518
 HKO  C31  C41  single    1.525  0.020  1.525
 HKO  C61  N61  single    1.455  0.020  1.455
 HKO  C2   H1   single    0.930  0.020  1.080
 HKO  C3   H2   single    0.930  0.020  1.080
 HKO  C4   H3   single    0.930  0.020  1.080
 HKO  C5   H4   single    0.930  0.020  1.080
 HKO  C11  H5   single    0.970  0.020  1.090
 HKO  C12  H6   single    0.970  0.020  1.090
 HKO  C13  H7   single    0.970  0.020  1.090
 HKO  C21  H8   single    0.970  0.020  1.090
 HKO  C22  H9   single    0.970  0.020  1.090
 HKO  C22  H10  single    0.970  0.020  1.090
 HKO  C23  H11  single    0.970  0.020  1.090
 HKO  C31  H12  single    0.970  0.020  1.090
 HKO  C31  H13  single    0.970  0.020  1.090
 HKO  C32  H14  single    0.970  0.020  1.090
 HKO  C33  H15  single    0.970  0.020  1.090
 HKO  C41  H16  single    0.970  0.020  1.090
 HKO  C41  H17  single    0.970  0.020  1.090
 HKO  C42  H18  single    0.970  0.020  1.090
 HKO  C51  H19  single    0.970  0.020  1.090
 HKO  C52  H20  single    0.970  0.020  1.090
 HKO  C53  H21  single    0.970  0.020  1.090
 HKO  C61  H23  single    0.970  0.020  1.090
 HKO  C61  H24  single    0.970  0.020  1.090
 HKO  C62  H25  single    0.970  0.020  1.090
 HKO  C83  H26  single    0.970  0.020  1.090
 HKO  C83  H27  single    0.970  0.020  1.090
 HKO  C93  H29  single    0.970  0.020  1.090
 HKO  C93  H30  single    0.970  0.020  1.090
 HKO  C93  H31  single    0.970  0.020  1.090
 HKO  N12  H32  single    0.890  0.020  1.040
 HKO  N21  H33  single    0.890  0.020  1.040
 HKO  N21  H34  single    0.890  0.020  1.040
 HKO  N32  H36  single    0.890  0.020  1.040
 HKO  N32  H37  single    0.890  0.020  1.040
 HKO  N33  H39  single    0.890  0.020  1.040
 HKO  N61  H41  single    0.890  0.020  1.040
 HKO  N61  H42  single    0.890  0.020  1.040
 HKO  O23  H44  single    0.850  0.020  0.980
 HKO  O43  H45  single    0.850  0.020  0.980
 HKO  O52  H46  single    0.850  0.020  0.980
 HKO  C53  C83  single    1.499  0.020  1.499

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
 HKO  H1   C2   C1   121.44  3.000
 HKO  H1   C2   C3   120.87  3.000
 HKO  C1   C2   C3   117.69  3.000
 HKO  H2   C3   C4   120.46  3.000
 HKO  H2   C3   C2   120.91  3.000
 HKO  C4   C3   C2   118.63  3.000
 HKO  H3   C4   N1   116.37  3.000
 HKO  H3   C4   C3   120.09  3.000
 HKO  N1   C4   C3   123.54  3.000
 HKO  H4   C5   N1   116.78  3.000
 HKO  H4   C5   C1   120.75  3.000
 HKO  N1   C5   C1   122.47  3.000
 HKO  S1   C1   C5   119.69  3.000
 HKO  S1   C1   C2   120.56  3.000
 HKO  C5   C1   C2   119.68  3.000
 HKO  H5   C11  O51  105.09  3.000
 HKO  H5   C11  O11  111.29  3.000
 HKO  O51  C11  O11  111.82  3.000
 HKO  H5   C11  C21  108.75  3.000
 HKO  O51  C11  C21  111.67  3.000
 HKO  O11  C11  C21  108.18  3.000
 HKO  H6   C12  N12  109.69  3.000
 HKO  H6   C12  C62  106.35  3.000
 HKO  N12  C12  C62  108.21  3.000
 HKO  H6   C12  C22  107.49  3.000
 HKO  C62  C12  C22  111.96  3.000
 HKO  N12  C12  C22  112.92  3.000
 HKO  H7   C13  O62  110.91  3.000
 HKO  H7   C13  O53  104.77  3.000
 HKO  O62  C13  O53  112.25  3.000
 HKO  H7   C13  C23  108.37  3.000
 HKO  O62  C13  C23  108.41  3.000
 HKO  O53  C13  C23  112.05  3.000
 HKO  H8   C21  N21  107.91  3.000
 HKO  H8   C21  C31  108.37  3.000
 HKO  N21  C21  C31  113.96  3.000
 HKO  H8   C21  C11  106.12  3.000
 HKO  C31  C21  C11  110.90  3.000
 HKO  N21  C21  C11  109.24  3.000
 HKO  H10  C22  H9   106.10  3.000
 HKO  H10  C22  C32  107.94  3.000
 HKO  H9   C22  C32  109.94  3.000
 HKO  H10  C22  C12  111.43  3.000
 HKO  H9   C22  C12  110.58  3.000
 HKO  C32  C22  C12  110.73  3.000
 HKO  H11  C23  O23  110.88  3.000
 HKO  H11  C23  C33  109.97  3.000
 HKO  O23  C23  C33  105.32  3.000
 HKO  H11  C23  C13  107.38  3.000
 HKO  C33  C23  C13  113.98  3.000
 HKO  O23  C23  C13  109.35  3.000
 HKO  H13  C31  H12  106.77  3.000
 HKO  H13  C31  C41  110.84  3.000
 HKO  H12  C31  C41  109.40  3.000
 HKO  H13  C31  C21  109.51  3.000
 HKO  H12  C31  C21  109.43  3.000
 HKO  C41  C31  C21  110.80  3.000
 HKO  H14  C32  N32  112.22  3.000
 HKO  H14  C32  C42  108.58  3.000
 HKO  N32  C32  C42  108.81  3.000
 HKO  H14  C32  C22  106.43  3.000
 HKO  N32  C32  C22  109.90  3.000
 HKO  C42  C32  C22  110.90  3.000
 HKO  H15  C33  N33  110.50  3.000
 HKO  H15  C33  C43  105.92  3.000
 HKO  N33  C33  C43  111.95  3.000
 HKO  H15  C33  C23  104.35  3.000
 HKO  N33  C33  C23  113.27  3.000
 HKO  C43  C33  C23  110.33  3.000
 HKO  H17  C41  H16  107.05  3.000
 HKO  H17  C41  C51  109.56  3.000
 HKO  H16  C41  C51  109.78  3.000
 HKO  H17  C41  C31  110.34  3.000
 HKO  H16  C41  C31  110.14  3.000
 HKO  C51  C41  C31  109.93  3.000
 HKO  H18  C42  O11  103.39  3.000
 HKO  H18  C42  C52  108.15  3.000
 HKO  O11  C42  C52  112.74  3.000
 HKO  H18  C42  C32  107.84  3.000
 HKO  O11  C42  C32  113.39  3.000
 HKO  C52  C42  C32  110.83  3.000
 HKO  O43  C43  C83  114.31  3.000
 HKO  C83  C43  C53   60.08  3.000
 HKO  O43  C43  C53  117.65  3.000
 HKO  C53  C43  C33  118.22  3.000
 HKO  C83  C43  C33  119.81  3.000
 HKO  O43  C43  C33  115.52  3.000
 HKO  H19  C51  O51  109.77  3.000
 HKO  H19  C51  C61  107.58  3.000
 HKO  O51  C51  C61  106.91  3.000
 HKO  H19  C51  C41  108.94  3.000
 HKO  C61  C51  C41  113.51  3.000
 HKO  O51  C51  C41  110.06  3.000
 HKO  H20  C52  O52  111.21  3.000
 HKO  H20  C52  C62  109.20  3.000
 HKO  O52  C52  C62  107.23  3.000
 HKO  H20  C52  C42  108.21  3.000
 HKO  O52  C52  C42  113.22  3.000
 HKO  C62  C52  C42  107.65  3.000
 HKO  H21  C53  O53  109.69  3.000
 HKO  H21  C53  C83  116.62  3.000
 HKO  O53  C53  C83  122.98  3.000
 HKO  C83  C53  C43   60.21  3.000
 HKO  H21  C53  C43  116.83  3.000
 HKO  O53  C53  C43  122.96  3.000
 HKO  H24  C61  H23  106.48  3.000
 HKO  H24  C61  N61  114.12  3.000
 HKO  H23  C61  N61  108.31  3.000
 HKO  H24  C61  C51  108.99  3.000
 HKO  H23  C61  C51  107.44  3.000
 HKO  N61  C61  C51  111.19  3.000
 HKO  H25  C62  O62  103.38  3.000
 HKO  H25  C62  C52  106.39  3.000
 HKO  O62  C62  C52  114.20  3.000
 HKO  H25  C62  C12  106.59  3.000
 HKO  C52  C62  C12  111.34  3.000
 HKO  O62  C62  C12  114.00  3.000
 HKO  H27  C83  H26  114.52  3.000
 HKO  H27  C83  C53  116.62  3.000
 HKO  H26  C83  C53  119.72  3.000
 HKO  C53  C83  C43   59.71  3.000
 HKO  H27  C83  C43  117.03  3.000
 HKO  H26  C83  C43  118.50  3.000
 HKO  C5   N1   C4   118.00  3.000
 HKO  H32  N12  S1   110.02  3.000
 HKO  H32  N12  C12  114.82  3.000
 HKO  S1   N12  C12  121.12  3.000
 HKO  H34  N21  H33  106.00  3.000
 HKO  H34  N21  C21  109.87  3.000
 HKO  H33  N21  C21  110.36  3.000
 HKO  H37  N32  H36  105.06  3.000
 HKO  H37  N32  C32  109.17  3.000
 HKO  H36  N32  C32  109.40  3.000
 HKO  H39  N33  C93  108.86  3.000
 HKO  H39  N33  C33  108.01  3.000
 HKO  C93  N33  C33  114.07  3.000
 HKO  H42  N61  H41  105.77  3.000
 HKO  H42  N61  C61  109.66  3.000
 HKO  H41  N61  C61  109.43  3.000
 HKO  C42  O11  C11  118.37  3.000
 HKO  H44  O23  C23  109.18  3.000
 HKO  H45  O43  C43  108.34  3.000
 HKO  C51  O51  C11  115.59  3.000
 HKO  H46  O52  C52  109.74  3.000
 HKO  C53  O53  C13  118.74  3.000
 HKO  C62  O62  C13  120.23  3.000
 HKO  O2   S1   N12  111.94  3.000
 HKO  O2   S1   O1   119.66  3.000
 HKO  N12  S1   O1   105.76  3.000
 HKO  O2   S1   C1   107.06  3.000
 HKO  N12  S1   C1   103.34  3.000
 HKO  O1   S1   C1   107.85  3.000
 HKO  H31  C93  H30  107.47  3.000
 HKO  H31  C93  H29  107.86  3.000
 HKO  H30  C93  H29  106.93  3.000
 HKO  H31  C93  N33  113.95  3.000
 HKO  H30  C93  N33  111.19  3.000
 HKO  H29  C93  N33  109.16  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
 HKO  CONST_01  N1   C5   C1   C2      0.00   0.0  0
 HKO  CONST_02  N1   C4   C3   C2      0.00   0.0  0
 HKO  CONST_03  C5   N1   C4   C3      0.00   0.0  0
 HKO  CONST_04  C5   C1   C2   C3      0.00   0.0  0
 HKO  CONST_05  C1   C5   N1   C4      0.00   0.0  0
 HKO  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 HKO  CONST_07  S1   C1   C2   C3    180.00   0.0  0
 HKO  CONST_08  S1   C1   C5   N1    180.00   0.0  0
 HKO  CONST_09  H4   C5   C1   C2    180.00   0.0  0
 HKO  CONST_10  H3   C4   C3   C2    180.00   0.0  0
 HKO  CONST_11  H4   C5   N1   C4    180.00   0.0  0
 HKO  CONST_12  H1   C2   C3   C4    180.00   0.0  0
 HKO  CONST_13  H3   C4   N1   C5    180.00   0.0  0
 HKO  CONST_14  H1   C2   C1   C5    180.00   0.0  0
 HKO  CONST_15  H2   C3   C2   C1    180.00   0.0  0
 HKO  CONST_16  H2   C3   C4   N1    180.00   0.0  0
 HKO  Var_01    C43  C53  O53  C13    13.83  30.0  1
 HKO  Var_02    C83  C53  O53  C13   -59.60  30.0  1
 HKO  Var_03    C51  C41  C31  C21    53.38  30.0  1
 HKO  Var_04    C53  C83  C43  C33  -107.39  30.0  1
 HKO  Var_05    O53  C53  C43  C33    -2.10  30.0  1
 HKO  Var_06    O53  C53  C83  C43   112.08  30.0  1
 HKO  Var_07    O43  C43  C83  C53   109.12  30.0  1
 HKO  Var_08    O53  C53  C43  O43   144.31  30.0  1
 HKO  Var_09    H21  C53  O53  C13   157.30  30.0  1
 HKO  Var_10    H16  C41  C31  C21   -67.71  30.0  1
 HKO  Var_11    H17  C41  C31  C21   174.32  30.0  1
 HKO  Var_12    H26  C83  C43  C33     2.26  30.0  1
 HKO  Var_13    H27  C83  C43  C33   146.07  30.0  1
 HKO  Var_14    H21  C53  C43  C33  -143.19  30.0  1
 HKO  Var_15    H21  C53  C83  C43  -107.15  30.0  1
 HKO  Var_16    H26  C83  C53  C43  -107.63  30.0  1
 HKO  Var_17    H27  C83  C53  C43   107.22  30.0  1
 HKO  Var_18    H12  C31  C41  C51   -67.35  30.0  1
 HKO  Var_19    H13  C31  C41  C51   175.18  30.0  1
 HKO  Var_20    H26  C83  C53  O53     4.45  30.0  1
 HKO  Var_21    H27  C83  C53  O53  -140.71  30.0  1
 HKO  Var_22    O1   S1   C1   C2    116.62  30.0  2
 HKO  Var_23    N12  S1   C1   C2   -131.68  30.0  2
 HKO  Var_24    O2   S1   C1   C2    -13.37  30.0  2
 HKO  Var_25    O1   S1   C1   C5    -60.29  30.0  2
 HKO  Var_26    N12  S1   C1   C5     51.40  30.0  2
 HKO  Var_27    O2   S1   C1   C5    169.72  30.0  2
 HKO  Var_28    C12  N12  S1   C1     88.90  30.0  1
 HKO  Var_29    H26  C83  C43  O43  -141.24  30.0  1
 HKO  Var_30    H27  C83  C43  O43     2.58  30.0  1
 HKO  Var_31    H21  C53  C43  O43     3.22  30.0  1
 HKO  Var_32    C12  N12  S1   O1   -157.88  30.0  1
 HKO  Var_33    O2   S1   N12  C12   -25.97  30.0  3
 HKO  Var_34    H32  N12  S1   C1   -133.21  30.0  1
 HKO  Var_35    H29  C93  N33  C33   167.78  30.0  3
 HKO  Var_36    H30  C93  N33  C33   -74.49  30.0  3
 HKO  Var_37    H31  C93  N33  C33    47.14  30.0  3
 HKO  Var_38    H41  N61  C61  C51   173.10  30.0  3
 HKO  Var_39    H42  N61  C61  C51   -71.30  30.0  3
 HKO  Var_40    H32  N12  S1   O1    -19.99  30.0  1
 HKO  Var_41    H32  N12  S1   O2    111.93  30.0  1

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
 HKO  chir_01  C11  O11  O51  C21  negativ
 HKO  chir_02  C12  N12  C62  C22  negativ
 HKO  chir_03  C13  O53  O62  C23  positiv
 HKO  chir_04  C21  C11  N21  C31  positiv
 HKO  chir_05  C23  O23  C33  C13  negativ
 HKO  chir_06  C32  C22  C42  N32  positiv
 HKO  chir_07  C33  C43  N33  C23  negativ
 HKO  chir_08  C42  O11  C52  C32  positiv
 HKO  chir_10  C51  O51  C61  C41  positiv
 HKO  chir_11  C52  O52  C62  C42  negativ
 HKO  chir_13  C62  O62  C12  C52  positiv
 HKO  chir_14  C43  C33  C83  C53  both
 HKO  chir_15  C53  O53  C43  C83  both

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
 HKO  plan-1  C2  0.020
 HKO  plan-1  C3  0.020
 HKO  plan-1  C4  0.020
 HKO  plan-1  C5  0.020
 HKO  plan-1  C1  0.020
 HKO  plan-1  N1  0.020
 HKO  plan-1  S1  0.020
 HKO  plan-1  H1  0.020
 HKO  plan-1  H2  0.020
 HKO  plan-1  H3  0.020
 HKO  plan-1  H4  0.020

