# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:22:20 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=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
 QOB  QOB  ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide  ligand  76  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QOB
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
 QOB  C4   C  CR16  0  -0.317  52.0765  -132.8328  33.9964
 QOB  C5   C  CR16  0  -0.237  51.1193  -131.9240  33.5625
 QOB  C6   C  CR16  0  -0.273  51.2817  -131.2649  32.3515
 QOB  C7   C  CR16  0  -0.238  52.4065  -131.5244  31.5779
 QOB  C8   C  CR16  0  -0.307  53.3583  -132.4347  32.0154
 QOB  C15  C  C     0   0.541  61.2177  -135.2640  37.4374
 QOB  C17  C  CH1   0  -0.169  61.3761  -136.7209  39.3622
 QOB  C21  C  CH2   0  -0.485  59.7203  -139.9310  40.8110
 QOB  C22  C  CH2   0  -0.307  59.9382  -139.8108  42.3212
 QOB  C24  C  C     0   0.545  61.4664  -138.0530  43.1646
 QOB  C26  C  CH2   0  -0.579  62.9046  -137.7803  43.5745
 QOB  C28  C  CH1   0  -0.078  63.7181  -135.7765  42.1693
 QOB  C27  C  CH2   0  -0.444  63.3248  -136.3136  43.5458
 QOB  C29  C  CH3   0  -0.647  64.1906  -134.3304  42.2578
 QOB  N30  N  NH1   0  -0.629  62.6051  -135.9208  41.2492
 QOB  C31  C  C     0   0.524  62.7106  -136.2730  39.9582
 QOB  O32  O  O     0  -0.480  63.7641  -136.3466  39.3469
 QOB  O25  O  O     0  -0.495  60.5855  -137.2061  43.2572
 QOB  N23  N  NH1   0  -0.625  61.2330  -139.3052  42.7308
 QOB  C19  C  CH1   0   0.075  59.7756  -138.6003  40.0540
 QOB  O20  O  OH1   0  -0.673  59.0618  -138.6432  38.8339
 QOB  C18  C  CH2   0  -0.502  61.2033  -138.2088  39.7088
 QOB  N16  N  NH1   0  -0.629  61.3104  -136.4997  37.9441
 QOB  O33  O  O     0  -0.481  61.2685  -134.2590  38.1288
 QOB  C14  C  CH1   0  -0.165  61.1049  -135.1830  35.9157
 QOB  C34  C  CH1   0   0.026  62.4183  -134.6368  35.3451
 QOB  C36  C  CH3   0  -0.703  63.5917  -135.5608  35.6259
 QOB  O35  O  OH1   0  -0.666  62.2050  -134.4740  33.9582
 QOB  N13  N  NH1   0  -0.652  60.0217  -134.3053  35.5490
 QOB  C12  C  C     0   0.561  58.7637  -134.5131  35.9738
 QOB  O37  O  O     0  -0.495  58.4844  -135.4166  36.7510
 QOB  C1   C  CH2   0  -0.568  57.7215  -133.5556  35.4428
 QOB  C2   C  CH2   0  -0.421  56.5259  -134.2858  34.8387
 QOB  C41  C  CH2   0  -0.413  55.4488  -133.3231  34.3585
 QOB  C3   C  CR6   0   0.138  53.2087  -133.1010  33.2309
 QOB  H1   H  HCR6  0   0.243  51.9400  -133.3437  34.9429
 QOB  H2   H  HCR6  0   0.249  50.2447  -131.7329  34.1714
 QOB  H3   H  HCR6  0   0.250  50.5365  -130.5577  32.0107
 QOB  H4   H  HCR6  0   0.249  52.5404  -131.0193  30.6296
 QOB  H5   H  HCR6  0   0.243  54.2295  -132.6341  31.4012
 QOB  H6   H  HCH1  0   0.269  60.5738  -136.1520  39.8459
 QOB  H7   H  HCH2  0   0.245  58.7246  -140.3669  40.6859
 QOB  H8   H  HCH2  0   0.232  60.4263  -140.6466  40.3769
 QOB  H9   H  HCH2  0   0.247  59.1725  -139.1653  42.7500
 QOB  H10  H  HCH2  0   0.257  59.8057  -140.7963  42.7705
 QOB  H11  H  HCH2  0   0.285  63.0053  -138.1518  44.5995
 QOB  H12  H  HCH2  0   0.258  63.5905  -138.3843  42.9741
 QOB  H13  H  HCH1  0   0.241  64.5366  -136.3902  41.7839
 QOB  H14  H  HCH2  0   0.251  64.1922  -136.1932  44.1973
 QOB  H15  H  HCH2  0   0.236  62.5369  -135.6885  43.9749
 QOB  H16  H  HCH3  0   0.227  65.0453  -134.2459  42.9300
 QOB  H17  H  HCH3  0   0.236  64.4940  -133.9584  41.2795
 QOB  H18  H  HCH3  0   0.222  63.3970  -133.6844  42.6371
 QOB  H19  H  HNH1  0   0.397  61.6802  -135.8253  41.6413
 QOB  H20  H  HNH1  0   0.400  62.0149  -139.9379  42.6651
 QOB  H21  H  HCH1  0   0.205  59.3515  -137.8248  40.7096
 QOB  H22  H  HOH1  0   0.447  58.1248  -138.7421  39.0303
 QOB  H23  H  HCH2  0   0.261  61.5645  -138.8368  38.8880
 QOB  H24  H  HCH2  0   0.272  61.8396  -138.4549  40.5557
 QOB  H25  H  HNH1  0   0.402  61.1745  -137.2939  37.3402
 QOB  H26  H  HCH1  0   0.268  60.9374  -136.1856  35.5003
 QOB  H27  H  HCH1  0   0.221  62.6079  -133.6635  35.8178
 QOB  H28  H  HCH3  0   0.241  63.7866  -135.6622  36.6927
 QOB  H29  H  HCH3  0   0.230  63.4157  -136.5564  35.2148
 QOB  H30  H  HCH3  0   0.242  64.4973  -135.1598  35.1684
 QOB  H31  H  HOH1  0   0.457  62.9521  -133.9899  33.5925
 QOB  H32  H  HNH1  0   0.402  60.1938  -133.6183  34.8321
 QOB  H33  H  HCH2  0   0.249  58.1545  -132.8740  34.7070
 QOB  H34  H  HCH2  0   0.262  57.3865  -132.9377  36.2819
 QOB  H35  H  HCH2  0   0.228  56.0990  -134.9690  35.5764
 QOB  H36  H  HCH2  0   0.227  56.8609  -134.9021  33.9987
 QOB  H37  H  HCH2  0   0.224  55.8780  -132.6203  33.6378
 QOB  H38  H  HCH2  0   0.224  55.0919  -132.7217  35.2004
 QOB  H39  H  HCH2  0   0.238  53.8360  -134.7483  34.4383
 QOB  H40  H  HCH2  0   0.237  54.6332  -134.6528  32.8787
 QOB  C40  C  CH2   0  -0.504  54.2677  -134.0509  33.7157

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
 QOB  C7   C6   aromatic  1.390  0.020  1.390
 QOB  C7   C8   aromatic  1.388  0.020  1.388
 QOB  C6   C5   aromatic  1.388  0.020  1.388
 QOB  C8   C3   aromatic  1.394  0.020  1.394
 QOB  C5   C4   aromatic  1.389  0.020  1.389
 QOB  C3   C4   aromatic  1.393  0.020  1.393
 QOB  C3   C40  single    1.503  0.020  1.503
 QOB  C41  C40  single    1.529  0.020  1.529
 QOB  C41  C2   single    1.522  0.020  1.522
 QOB  O35  C34  single    1.413  0.020  1.413
 QOB  C1   C2   single    1.526  0.020  1.526
 QOB  C1   C12  single    1.512  0.020  1.512
 QOB  N13  C12  single    1.344  0.020  1.344
 QOB  N13  C14  single    1.442  0.020  1.442
 QOB  C12  O37  double    1.224  0.020  1.224
 QOB  C34  C14  single    1.533  0.020  1.533
 QOB  C34  C36  single    1.520  0.020  1.520
 QOB  C14  C15  single    1.528  0.020  1.528
 QOB  C15  O33  double    1.221  0.020  1.221
 QOB  C15  N16  single    1.339  0.020  1.339
 QOB  N16  C17  single    1.437  0.020  1.437
 QOB  C17  C18  single    1.537  0.020  1.537
 QOB  C17  C31  single    1.529  0.020  1.529
 QOB  C18  C19  single    1.520  0.020  1.520
 QOB  O32  C31  double    1.220  0.020  1.220
 QOB  O20  C19  single    1.414  0.020  1.414
 QOB  C31  N30  single    1.342  0.020  1.342
 QOB  C19  C21  single    1.532  0.020  1.532
 QOB  C21  C22  single    1.530  0.020  1.530
 QOB  N30  C28  single    1.451  0.020  1.451
 QOB  C22  N23  single    1.449  0.020  1.449
 QOB  N23  C24  single    1.346  0.020  1.346
 QOB  C28  C29  single    1.524  0.020  1.524
 QOB  C28  C27  single    1.529  0.020  1.529
 QOB  C26  C24  single    1.520  0.020  1.520
 QOB  C26  C27  single    1.526  0.020  1.526
 QOB  C24  O25  double    1.226  0.020  1.226
 QOB  C4   H1   single    0.930  0.020  1.080
 QOB  C5   H2   single    0.930  0.020  1.080
 QOB  C6   H3   single    0.930  0.020  1.080
 QOB  C7   H4   single    0.930  0.020  1.080
 QOB  C8   H5   single    0.930  0.020  1.080
 QOB  C17  H6   single    0.970  0.020  1.090
 QOB  C21  H7   single    0.970  0.020  1.090
 QOB  C21  H8   single    0.970  0.020  1.090
 QOB  C22  H9   single    0.970  0.020  1.090
 QOB  C22  H10  single    0.970  0.020  1.090
 QOB  C26  H11  single    0.970  0.020  1.090
 QOB  C26  H12  single    0.970  0.020  1.090
 QOB  C28  H13  single    0.970  0.020  1.090
 QOB  C27  H14  single    0.970  0.020  1.090
 QOB  C27  H15  single    0.970  0.020  1.090
 QOB  C29  H16  single    0.970  0.020  1.090
 QOB  C29  H17  single    0.970  0.020  1.090
 QOB  C29  H18  single    0.970  0.020  1.090
 QOB  N30  H19  single    0.860  0.020  1.020
 QOB  N23  H20  single    0.860  0.020  1.020
 QOB  C19  H21  single    0.970  0.020  1.090
 QOB  O20  H22  single    0.850  0.020  0.980
 QOB  C18  H23  single    0.970  0.020  1.090
 QOB  C18  H24  single    0.970  0.020  1.090
 QOB  N16  H25  single    0.860  0.020  1.020
 QOB  C14  H26  single    0.970  0.020  1.090
 QOB  C34  H27  single    0.970  0.020  1.090
 QOB  C36  H28  single    0.970  0.020  1.090
 QOB  C36  H29  single    0.970  0.020  1.090
 QOB  C36  H30  single    0.970  0.020  1.090
 QOB  O35  H31  single    0.850  0.020  0.980
 QOB  N13  H32  single    0.860  0.020  1.020
 QOB  C1   H33  single    0.970  0.020  1.090
 QOB  C1   H34  single    0.970  0.020  1.090
 QOB  C2   H35  single    0.970  0.020  1.090
 QOB  C2   H36  single    0.970  0.020  1.090
 QOB  C41  H37  single    0.970  0.020  1.090
 QOB  C41  H38  single    0.970  0.020  1.090
 QOB  C40  H39  single    0.970  0.020  1.090
 QOB  C40  H40  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
 QOB  H1   C4   C3   119.43  3.000
 QOB  H1   C4   C5   119.62  3.000
 QOB  C3   C4   C5   120.95  3.000
 QOB  H2   C5   C6   120.09  3.000
 QOB  H2   C5   C4   119.76  3.000
 QOB  C6   C5   C4   120.16  3.000
 QOB  H3   C6   C7   120.26  3.000
 QOB  H3   C6   C5   120.28  3.000
 QOB  C7   C6   C5   119.45  3.000
 QOB  H4   C7   C8   119.82  3.000
 QOB  H4   C7   C6   120.04  3.000
 QOB  C8   C7   C6   120.14  3.000
 QOB  H5   C8   C3   119.48  3.000
 QOB  H5   C8   C7   119.54  3.000
 QOB  C3   C8   C7   120.98  3.000
 QOB  C14  C15  O33  121.56  3.000
 QOB  O33  C15  N16  122.86  3.000
 QOB  C14  C15  N16  115.53  3.000
 QOB  H6   C17  N16  108.80  3.000
 QOB  H6   C17  C18  108.70  3.000
 QOB  N16  C17  C18  111.49  3.000
 QOB  H6   C17  C31  108.36  3.000
 QOB  C18  C17  C31  107.08  3.000
 QOB  N16  C17  C31  112.31  3.000
 QOB  H8   C21  H7   106.32  3.000
 QOB  H8   C21  C19  110.39  3.000
 QOB  H7   C21  C19  108.81  3.000
 QOB  H8   C21  C22  110.54  3.000
 QOB  H7   C21  C22  105.88  3.000
 QOB  C19  C21  C22  114.47  3.000
 QOB  H10  C22  H9   106.72  3.000
 QOB  H10  C22  N23  107.89  3.000
 QOB  H9   C22  N23  108.06  3.000
 QOB  H10  C22  C21  108.55  3.000
 QOB  H9   C22  C21  109.56  3.000
 QOB  N23  C22  C21  115.69  3.000
 QOB  N23  C24  O25  122.87  3.000
 QOB  O25  C24  C26  122.39  3.000
 QOB  N23  C24  C26  114.71  3.000
 QOB  H12  C26  H11  105.59  3.000
 QOB  H12  C26  C27  110.36  3.000
 QOB  H11  C26  C27  108.57  3.000
 QOB  H12  C26  C24  110.26  3.000
 QOB  H11  C26  C24  106.18  3.000
 QOB  C27  C26  C24  115.33  3.000
 QOB  H13  C28  N30  107.15  3.000
 QOB  H13  C28  C29  108.72  3.000
 QOB  N30  C28  C29  111.65  3.000
 QOB  H13  C28  C27  108.23  3.000
 QOB  C29  C28  C27  111.15  3.000
 QOB  N30  C28  C27  109.79  3.000
 QOB  H15  C27  H14  105.98  3.000
 QOB  H15  C27  C28  109.75  3.000
 QOB  H14  C27  C28  107.11  3.000
 QOB  H15  C27  C26  110.10  3.000
 QOB  H14  C27  C26  108.28  3.000
 QOB  C28  C27  C26  115.18  3.000
 QOB  H18  C29  H17  108.20  3.000
 QOB  H18  C29  H16  108.05  3.000
 QOB  H17  C29  H16  107.98  3.000
 QOB  H18  C29  C28  110.88  3.000
 QOB  H17  C29  C28  110.98  3.000
 QOB  H16  C29  C28  110.63  3.000
 QOB  H19  N30  C31  118.07  3.000
 QOB  H19  N30  C28  116.56  3.000
 QOB  C31  N30  C28  125.14  3.000
 QOB  O32  C31  N30  124.44  3.000
 QOB  N30  C31  C17  112.54  3.000
 QOB  O32  C31  C17  122.73  3.000
 QOB  H20  N23  C24  118.07  3.000
 QOB  H20  N23  C22  117.11  3.000
 QOB  C24  N23  C22  124.81  3.000
 QOB  H21  C19  C18  108.41  3.000
 QOB  H21  C19  O20  109.93  3.000
 QOB  C18  C19  O20  106.61  3.000
 QOB  H21  C19  C21  107.69  3.000
 QOB  O20  C19  C21  112.44  3.000
 QOB  C18  C19  C21  111.70  3.000
 QOB  H22  O20  C19  108.56  3.000
 QOB  H24  C18  H23  105.13  3.000
 QOB  H24  C18  C19  108.32  3.000
 QOB  H23  C18  C19  109.41  3.000
 QOB  H24  C18  C17  109.20  3.000
 QOB  H23  C18  C17  110.43  3.000
 QOB  C19  C18  C17  113.95  3.000
 QOB  H25  N16  C17  118.47  3.000
 QOB  H25  N16  C15  119.45  3.000
 QOB  C17  N16  C15  121.25  3.000
 QOB  H26  C14  N13  110.18  3.000
 QOB  H26  C14  C34  108.38  3.000
 QOB  N13  C14  C34  109.40  3.000
 QOB  H26  C14  C15  109.85  3.000
 QOB  C34  C14  C15  109.05  3.000
 QOB  N13  C14  C15  109.94  3.000
 QOB  H27  C34  O35  110.27  3.000
 QOB  H27  C34  C36  109.02  3.000
 QOB  O35  C34  C36  111.60  3.000
 QOB  H27  C34  C14  107.66  3.000
 QOB  C36  C34  C14  112.10  3.000
 QOB  O35  C34  C14  106.09  3.000
 QOB  H30  C36  H29  108.13  3.000
 QOB  H30  C36  H28  107.24  3.000
 QOB  H29  C36  H28  108.23  3.000
 QOB  H30  C36  C34  109.87  3.000
 QOB  H29  C36  C34  111.13  3.000
 QOB  H28  C36  C34  112.07  3.000
 QOB  H31  O35  C34  108.29  3.000
 QOB  H32  N13  C12  119.35  3.000
 QOB  H32  N13  C14  117.88  3.000
 QOB  C12  N13  C14  121.93  3.000
 QOB  C1   C12  O37  122.22  3.000
 QOB  O37  C12  N13  121.90  3.000
 QOB  C1   C12  N13  115.87  3.000
 QOB  H34  C1   H33  106.58  3.000
 QOB  H34  C1   C2   109.51  3.000
 QOB  H33  C1   C2   110.03  3.000
 QOB  H34  C1   C12  107.41  3.000
 QOB  H33  C1   C12  111.01  3.000
 QOB  C2   C1   C12  112.10  3.000
 QOB  H36  C2   H35  106.61  3.000
 QOB  H36  C2   C41  109.30  3.000
 QOB  H35  C2   C41  109.39  3.000
 QOB  H36  C2   C1   109.49  3.000
 QOB  H35  C2   C1   109.77  3.000
 QOB  C41  C2   C1   112.13  3.000
 QOB  H38  C41  H37  106.36  3.000
 QOB  H38  C41  C40  109.45  3.000
 QOB  H37  C41  C40  109.38  3.000
 QOB  H38  C41  C2   109.61  3.000
 QOB  H37  C41  C2   109.66  3.000
 QOB  C40  C41  C2   112.22  3.000
 QOB  C40  C3   C8   120.51  3.000
 QOB  C40  C3   C4   121.15  3.000
 QOB  C8   C3   C4   118.31  3.000
 QOB  H40  C40  H39  106.66  3.000
 QOB  H40  C40  C3   109.66  3.000
 QOB  H39  C40  C3   109.76  3.000
 QOB  H40  C40  C41  109.00  3.000
 QOB  H39  C40  C41  109.32  3.000
 QOB  C3   C40  C41  112.28  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
 QOB  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 QOB  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 QOB  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 QOB  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 QOB  CONST_05  C3   C8   C7   C6      0.00   0.0  0
 QOB  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 QOB  CONST_08  C26  C24  N23  C22   180.00   0.0  0
 QOB  CONST_09  C40  C3   C4   C5    180.00   0.0  0
 QOB  CONST_10  C40  C3   C8   C7    180.00   0.0  0
 QOB  CONST_11  O25  C24  N23  C22     0.00   0.0  0
 QOB  CONST_12  O32  C31  N30  C28     0.00   0.0  0
 QOB  CONST_13  H3   C6   C5   C4    180.00   0.0  0
 QOB  CONST_14  H5   C8   C3   C4    180.00   0.0  0
 QOB  CONST_15  H4   C7   C6   C5    180.00   0.0  0
 QOB  CONST_16  H1   C4   C5   C6    180.00   0.0  0
 QOB  CONST_17  H2   C5   C6   C7    180.00   0.0  0
 QOB  CONST_18  H19  N30  C31  C17     0.00   0.0  0
 QOB  CONST_19  H20  N23  C24  C26     0.00   0.0  0
 QOB  CONST_20  C14  C15  N16  C17   180.00   0.0  0
 QOB  CONST_21  O33  C15  N16  C17     0.00   0.0  0
 QOB  CONST_22  C1   C12  N13  C14   180.00   0.0  0
 QOB  CONST_23  O37  C12  N13  C14     0.00   0.0  0
 QOB  CONST_24  H25  N16  C15  O33   180.00   0.0  0
 QOB  CONST_25  H32  N13  C12  O37   180.00   0.0  0
 QOB  Var_01    C24  N23  C22  C21   103.16  30.0  1
 QOB  Var_02    C28  C27  C26  C24   -81.68  30.0  1
 QOB  Var_03    N23  C24  C26  C27   157.26  30.0  1
 QOB  Var_04    C19  C21  C22  N23   -62.78  30.0  1
 QOB  Var_05    C41  C40  C3   C4    -97.92  30.0  2
 QOB  Var_06    C3   C40  C41  C2   -179.53  30.0  3
 QOB  Var_07    C2   C1   C12  N13   128.43  30.0  1
 QOB  Var_08    C41  C2   C1   C12   177.52  30.0  3
 QOB  Var_09    C40  C41  C2   C1    178.33  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
 QOB  chir_01  C17  N16  C18  C31  negativ
 QOB  chir_02  C28  N30  C29  C27  negativ
 QOB  chir_03  C19  O20  C18  C21  positiv
 QOB  chir_04  C14  N13  C34  C15  negativ
 QOB  chir_05  C34  O35  C14  C36  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
 QOB  plan-1  C4   0.020
 QOB  plan-1  C5   0.020
 QOB  plan-1  C6   0.020
 QOB  plan-1  C7   0.020
 QOB  plan-1  C8   0.020
 QOB  plan-1  C3   0.020
 QOB  plan-1  H1   0.020
 QOB  plan-1  H2   0.020
 QOB  plan-1  H3   0.020
 QOB  plan-1  H4   0.020
 QOB  plan-1  H5   0.020
 QOB  plan-1  C40  0.020
 QOB  plan-2  C15  0.020
 QOB  plan-2  C17  0.020
 QOB  plan-2  N16  0.020
 QOB  plan-2  O33  0.020
 QOB  plan-2  C14  0.020
 QOB  plan-2  H25  0.020
 QOB  plan-3  C22  0.020
 QOB  plan-3  C24  0.020
 QOB  plan-3  C26  0.020
 QOB  plan-3  O25  0.020
 QOB  plan-3  N23  0.020
 QOB  plan-3  H20  0.020
 QOB  plan-4  C17  0.020
 QOB  plan-4  C28  0.020
 QOB  plan-4  N30  0.020
 QOB  plan-4  C31  0.020
 QOB  plan-4  O32  0.020
 QOB  plan-4  H19  0.020
 QOB  plan-5  C14  0.020
 QOB  plan-5  N13  0.020
 QOB  plan-5  C12  0.020
 QOB  plan-5  O37  0.020
 QOB  plan-5  C1   0.020
 QOB  plan-5  H32  0.020

