# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 01:00:34 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(=O)NO)Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3
#
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
 56O  56O  N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine  ligand  76  46  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_56O
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
 56O  C4   C   CR16   0  -0.290   -7.0095   2.3892  -0.7317
 56O  C5   C   CR16   0  -0.269   -5.6369   2.4940  -0.6027
 56O  C8   C   CR15   0  -0.549   -2.6003   0.8510   1.0365
 56O  C2   C   CR16   0  -0.288   -6.9582   0.2690   0.3811
 56O  C6   C   CR6    0   0.054   -4.9047   1.4854   0.0239
 56O  O44  O   OC    -1  -0.628    9.2966   4.5282   1.2523
 56O  C42  C   C      0   0.418    9.5514   3.4725   0.6371
 56O  O43  O   O      0  -0.606   10.6723   2.9443   0.5046
 56O  C40  C   CH2    0  -0.448    8.6821   1.5172  -0.8064
 56O  C29  C   CH1    0  -0.185    7.4654   0.9075  -1.5062
 56O  C37  C   C      0   0.517    7.9107  -0.2545  -2.3979
 56O  N39  N   NH2    0  -0.802    8.3163   0.1122  -3.6207
 56O  O38  O   O      0  -0.481    7.9309  -1.4059  -1.9946
 56O  N28  N   NH1    0  -0.634    6.5009   0.4483  -0.5407
 56O  C27  C   C      0   0.587    5.3150  -0.0450  -0.9228
 56O  O36  O   O      0  -0.495    4.9126   0.0180  -2.0758
 56O  C26  C   CH1    0  -0.239    4.5117  -0.7423   0.1663
 56O  C31  C   CH2    0  -0.395    4.8643  -2.2360   0.1513
 56O  C32  C   CH2    0  -0.603    4.2509  -2.9916   1.3163
 56O  C33  C   C      0   0.412    4.5487  -4.5007   1.3404
 56O  O35  O   OC    -1  -0.630    4.2971  -5.0924   2.4110
 56O  O34  O   O      0  -0.611    4.9946  -5.0211   0.2982
 56O  N25  N   NH1    0  -0.638    3.1080  -0.5128  -0.0732
 56O  C20  C   C      0   0.617    2.2526   0.0271   0.8122
 56O  O30  O   O      0  -0.489    2.5709   0.3514   1.9445
 56O  C19  C   CH1    0  -0.412    0.8530   0.2792   0.2509
 56O  C21  C   CH2    0  -0.601    0.1771  -0.9823  -0.2990
 56O  C22  C   C      0   0.543   -0.1826  -1.9682   0.7886
 56O  N24  N   NH1    0  -0.371   -1.4196  -2.4774   0.6612
 56O  O24  O   OH1    0  -0.541   -1.9208  -3.3218   1.6012
 56O  O23  O   O      0  -0.459    0.5900  -2.2852   1.6754
 56O  C9   C   CR5    0   0.458   -1.3640   1.3292   0.7637
 56O  O10  O   O      0  -0.335   -1.4589   2.2578  -0.1940
 56O  N11  N   N      0  -0.178   -2.7563   2.4116  -0.5673
 56O  C7   C   CR5    0   0.255   -3.4503   1.5803   0.1616
 56O  C1   C   CR16   0  -0.297   -5.5843   0.3734   0.5152
 56O  C3   C   CR6    0   0.081   -7.6948   1.2747  -0.2440
 56O  C12  C   C      0   0.087   -9.1595   1.1662  -0.3862
 56O  C17  C   C1     0  -0.269   -9.7490  -0.0703  -0.6512
 56O  C13  C   C1     0  -0.300   -9.9777   2.2894  -0.2604
 56O  C14  C   C1     0  -0.245  -11.3526   2.1781  -0.3954
 56O  C15  C   C1     0  -0.225  -11.9421   0.9499  -0.6584
 56O  C16  C   C      0  -0.022  -11.1241  -0.1620  -0.7826
 56O  CL   CL  CL     0  -0.127  -11.8362  -1.7060  -1.1226
 56O  H1   H   HCR6   0   0.263   -7.5509   3.1808  -1.2338
 56O  H2   H   HCR6   0   0.262   -5.1329   3.3688  -0.9915
 56O  H3   H   HCR5   0   0.285   -2.8645   0.1108   1.7728
 56O  H4   H   HCR6   0   0.264   -7.4606  -0.5996   0.7866
 56O  H6   H   HCH2   0   0.231    7.6253   2.5375   0.7828
 56O  H7   H   HCH2   0   0.228    7.8298   3.4852  -0.6588
 56O  H8   H   HCH2   0   0.244    9.4229   1.7595  -1.5700
 56O  H9   H   HCH2   0   0.234    9.1449   0.7621  -0.1644
 56O  H10  H   HCH1   0   0.266    7.0010   1.6773  -2.1306
 56O  H11  H   HNH2   0   0.407    8.2685   1.0665  -3.9341
 56O  H12  H   HNH2   0   0.402    8.6925  -0.5663  -4.2627
 56O  H13  H   HNH1   0   0.404    6.8093   0.2959   0.4070
 56O  H14  H   HCH1   0   0.270    4.7599  -0.3202   1.1421
 56O  H15  H   HCH2   0   0.222    4.5381  -2.6646  -0.7993
 56O  H16  H   HCH2   0   0.229    5.9530  -2.3309   0.1704
 56O  H17  H   HCH2   0   0.215    4.5864  -2.5496   2.2598
 56O  H18  H   HCH2   0   0.251    3.1632  -2.8639   1.3106
 56O  H20  H   HNH1   0   0.395    2.7876  -0.6901  -1.0130
 56O  H21  H   HCH1   0   0.305    0.9918   0.9491  -0.6049
 56O  H22  H   HCH2   0   0.276   -0.6996  -0.6977  -0.8834
 56O  H23  H   HCH2   0   0.299    0.8352  -1.4974  -1.0021
 56O  H24  H   HNH1   0   0.415   -2.0862  -2.1397  -0.0179
 56O  H25  H   HOH1   0   0.480   -1.7354  -4.2179   1.2902
 56O  H26  H   HCH2   0   0.280   -0.1339   0.3985   2.1848
 56O  H27  H   HCH2   0   0.295    0.4832   1.9260   1.5985
 56O  H28  H   HCR6   0   0.255   -5.0439  -0.4266   1.0045
 56O  H29  H   H      0   0.280   -9.1353  -0.9530  -0.7750
 56O  H30  H   H      0   0.264   -9.5427   3.2539  -0.0330
 56O  H31  H   H      0   0.272  -11.9777   3.0543  -0.2871
 56O  H32  H   H      0   0.282  -13.0148   0.8621  -0.7617
 56O  C71  C   CH2    0  -0.551   -0.0143   1.0053   1.2873
 56O  C41  C   CH2    0  -0.585    8.3444   2.7674  -0.0103

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
 56O  O24  N24  single    1.359  0.020  1.359
 56O  O23  C22  double    1.218  0.020  1.218
 56O  N24  C22  single    1.344  0.020  1.344
 56O  C22  C21  single    1.511  0.020  1.511
 56O  O34  C33  deloc     1.247  0.020  1.247
 56O  C21  C19  single    1.533  0.020  1.533
 56O  C33  O35  deloc     1.249  0.020  1.249
 56O  C33  C32  single    1.538  0.020  1.538
 56O  C19  C71  single    1.534  0.020  1.534
 56O  C19  C20  single    1.529  0.020  1.529
 56O  C32  C31  single    1.518  0.020  1.518
 56O  C71  C9   single    1.483  0.020  1.483
 56O  N25  C20  single    1.344  0.020  1.344
 56O  N25  C26  single    1.442  0.020  1.442
 56O  C20  O30  double    1.220  0.020  1.220
 56O  C8   C9   aromatic  1.353  0.020  1.353
 56O  C8   C7   aromatic  1.421  0.020  1.421
 56O  C31  C26  single    1.535  0.020  1.535
 56O  C9   O10  aromatic  1.337  0.020  1.337
 56O  C26  C27  single    1.522  0.020  1.522
 56O  C1   C2   aromatic  1.384  0.020  1.384
 56O  C1   C6   aromatic  1.393  0.020  1.393
 56O  C2   C3   aromatic  1.394  0.020  1.394
 56O  C7   C6   single    1.464  0.020  1.464
 56O  C7   N11  aromatic  1.305  0.020  1.305
 56O  O10  N11  aromatic  1.359  0.020  1.359
 56O  C6   C5   aromatic  1.395  0.020  1.395
 56O  O36  C27  double    1.223  0.020  1.223
 56O  C27  N28  single    1.340  0.020  1.340
 56O  C3   C12  single    1.476  0.020  1.476
 56O  C3   C4   aromatic  1.396  0.020  1.396
 56O  C17  C12  aromatic  1.395  0.020  1.395
 56O  C17  C16  aromatic  1.384  0.020  1.384
 56O  C12  C13  aromatic  1.395  0.020  1.395
 56O  C5   C4   aromatic  1.383  0.020  1.383
 56O  CL   C16  single    1.734  0.020  1.734
 56O  C16  C15  aromatic  1.386  0.020  1.386
 56O  C13  C14  aromatic  1.386  0.020  1.386
 56O  N28  C29  single    1.440  0.020  1.440
 56O  C15  C14  aromatic  1.388  0.020  1.388
 56O  N39  C37  single    1.339  0.020  1.339
 56O  C37  C29  single    1.531  0.020  1.531
 56O  C37  O38  double    1.220  0.020  1.220
 56O  C29  C40  single    1.530  0.020  1.530
 56O  C40  C41  single    1.520  0.020  1.520
 56O  C41  C42  single    1.540  0.020  1.540
 56O  C42  O43  deloc     1.246  0.020  1.246
 56O  C42  O44  deloc     1.248  0.020  1.248
 56O  C4   H1   single    0.930  0.020  1.080
 56O  C5   H2   single    0.930  0.020  1.080
 56O  C8   H3   single    0.930  0.020  1.080
 56O  C2   H4   single    0.930  0.020  1.080
 56O  C41  H6   single    0.970  0.020  1.090
 56O  C41  H7   single    0.970  0.020  1.090
 56O  C40  H8   single    0.970  0.020  1.090
 56O  C40  H9   single    0.970  0.020  1.090
 56O  C29  H10  single    0.970  0.020  1.090
 56O  N39  H11  single    0.860  0.020  1.020
 56O  N39  H12  single    0.860  0.020  1.020
 56O  N28  H13  single    0.860  0.020  1.020
 56O  C26  H14  single    0.970  0.020  1.090
 56O  C31  H15  single    0.970  0.020  1.090
 56O  C31  H16  single    0.970  0.020  1.090
 56O  C32  H17  single    0.970  0.020  1.090
 56O  C32  H18  single    0.970  0.020  1.090
 56O  N25  H20  single    0.860  0.020  1.020
 56O  C19  H21  single    0.970  0.020  1.090
 56O  C21  H22  single    0.970  0.020  1.090
 56O  C21  H23  single    0.970  0.020  1.090
 56O  N24  H24  single    0.860  0.020  1.020
 56O  O24  H25  single    0.850  0.020  0.980
 56O  C71  H26  single    0.970  0.020  1.090
 56O  C71  H27  single    0.970  0.020  1.090
 56O  C1   H28  single    0.930  0.020  1.080
 56O  C17  H29  single    0.930  0.020  1.080
 56O  C13  H30  single    0.930  0.020  1.080
 56O  C14  H31  single    0.930  0.020  1.080
 56O  C15  H32  single    0.930  0.020  1.080

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
 56O  H1   C4   C3   120.02  3.000
 56O  H1   C4   C5   118.97  3.000
 56O  C3   C4   C5   121.00  3.000
 56O  H2   C5   C6   120.11  3.000
 56O  H2   C5   C4   119.35  3.000
 56O  C6   C5   C4   120.54  3.000
 56O  H3   C8   C7   128.82  3.000
 56O  H3   C8   C9   127.21  3.000
 56O  C7   C8   C9   103.94  3.000
 56O  H4   C2   C3   120.10  3.000
 56O  H4   C2   C1   119.00  3.000
 56O  C3   C2   C1   120.88  3.000
 56O  C1   C6   C7   120.23  3.000
 56O  C7   C6   C5   121.11  3.000
 56O  C1   C6   C5   118.66  3.000
 56O  C41  C42  O43  117.78  3.000
 56O  O43  C42  O44  126.48  3.000
 56O  C41  C42  O44  115.74  3.000
 56O  H9   C40  H8   106.07  3.000
 56O  H9   C40  C29  109.25  3.000
 56O  H8   C40  C29  107.96  3.000
 56O  H9   C40  C41  110.75  3.000
 56O  H8   C40  C41  109.55  3.000
 56O  C29  C40  C41  112.99  3.000
 56O  H10  C29  N28  108.82  3.000
 56O  H10  C29  C37  108.96  3.000
 56O  N28  C29  C37  110.08  3.000
 56O  H10  C29  C40  108.54  3.000
 56O  C37  C29  C40  109.73  3.000
 56O  N28  C29  C40  110.68  3.000
 56O  O38  C37  N39  123.72  3.000
 56O  O38  C37  C29  121.90  3.000
 56O  N39  C37  C29  114.33  3.000
 56O  H12  N39  H11  117.29  3.000
 56O  H12  N39  C37  120.70  3.000
 56O  H11  N39  C37  122.00  3.000
 56O  H13  N28  C27  118.89  3.000
 56O  H13  N28  C29  118.27  3.000
 56O  C27  N28  C29  121.27  3.000
 56O  C26  C27  O36  121.64  3.000
 56O  O36  C27  N28  122.76  3.000
 56O  C26  C27  N28  115.57  3.000
 56O  H14  C26  N25  107.95  3.000
 56O  H14  C26  C31  109.44  3.000
 56O  N25  C26  C31  112.14  3.000
 56O  H14  C26  C27  110.02  3.000
 56O  C31  C26  C27  108.52  3.000
 56O  N25  C26  C27  108.77  3.000
 56O  H16  C31  H15  106.17  3.000
 56O  H16  C31  C32  110.23  3.000
 56O  H15  C31  C32  110.59  3.000
 56O  H16  C31  C26  108.25  3.000
 56O  H15  C31  C26  108.77  3.000
 56O  C32  C31  C26  112.58  3.000
 56O  H18  C32  H17  105.18  3.000
 56O  H18  C32  C33  107.86  3.000
 56O  H17  C32  C33  108.86  3.000
 56O  H18  C32  C31  109.83  3.000
 56O  H17  C32  C31  109.67  3.000
 56O  C33  C32  C31  114.96  3.000
 56O  O34  C33  O35  126.20  3.000
 56O  O35  C33  C32  116.05  3.000
 56O  O34  C33  C32  117.74  3.000
 56O  H20  N25  C20  118.82  3.000
 56O  H20  N25  C26  115.85  3.000
 56O  C20  N25  C26  125.02  3.000
 56O  C19  C20  O30  122.39  3.000
 56O  O30  C20  N25  123.51  3.000
 56O  C19  C20  N25  114.01  3.000
 56O  H21  C19  C71  108.06  3.000
 56O  H21  C19  C21  106.18  3.000
 56O  C71  C19  C21  112.49  3.000
 56O  H21  C19  C20  105.76  3.000
 56O  C71  C19  C20  110.34  3.000
 56O  C21  C19  C20  113.55  3.000
 56O  H23  C21  H22  105.21  3.000
 56O  H23  C21  C22  107.40  3.000
 56O  H22  C21  C22  111.36  3.000
 56O  H23  C21  C19  110.69  3.000
 56O  H22  C21  C19  109.37  3.000
 56O  C22  C21  C19  112.55  3.000
 56O  O23  C22  N24  123.66  3.000
 56O  N24  C22  C21  113.46  3.000
 56O  O23  C22  C21  122.87  3.000
 56O  H24  N24  O24  115.43  3.000
 56O  H24  N24  C22  123.01  3.000
 56O  O24  N24  C22  120.62  3.000
 56O  H25  O24  N24  106.43  3.000
 56O  O10  C9   C71  117.96  3.000
 56O  O10  C9   C8   108.96  3.000
 56O  C71  C9   C8   133.06  3.000
 56O  N11  O10  C9   110.06  3.000
 56O  C7   N11  O10  106.39  3.000
 56O  N11  C7   C6   121.13  3.000
 56O  N11  C7   C8   110.65  3.000
 56O  C6   C7   C8   128.22  3.000
 56O  H28  C1   C6   120.39  3.000
 56O  H28  C1   C2   118.92  3.000
 56O  C6   C1   C2   120.68  3.000
 56O  C12  C3   C2   120.96  3.000
 56O  C12  C3   C4   120.81  3.000
 56O  C2   C3   C4   118.23  3.000
 56O  C13  C12  C17  118.87  3.000
 56O  C13  C12  C3   120.94  3.000
 56O  C17  C12  C3   120.19  3.000
 56O  H29  C17  C16  119.89  3.000
 56O  H29  C17  C12  120.33  3.000
 56O  C16  C17  C12  119.76  3.000
 56O  H30  C13  C14  119.39  3.000
 56O  H30  C13  C12  120.05  3.000
 56O  C14  C13  C12  120.55  3.000
 56O  H31  C14  C15  119.37  3.000
 56O  H31  C14  C13  119.90  3.000
 56O  C15  C14  C13  120.73  3.000
 56O  H32  C15  C16  120.79  3.000
 56O  H32  C15  C14  120.76  3.000
 56O  C16  C15  C14  118.45  3.000
 56O  CL   C16  C15  119.31  3.000
 56O  C15  C16  C17  121.64  3.000
 56O  CL   C16  C17  119.05  3.000
 56O  H27  C71  H26  106.55  3.000
 56O  H27  C71  C9   109.33  3.000
 56O  H26  C71  C9   108.20  3.000
 56O  H27  C71  C19  109.52  3.000
 56O  H26  C71  C19  110.78  3.000
 56O  C9   C71  C19  112.28  3.000
 56O  H7   C41  H6   104.94  3.000
 56O  H7   C41  C40  109.46  3.000
 56O  H6   C41  C40  110.65  3.000
 56O  H7   C41  C42  108.47  3.000
 56O  H6   C41  C42  107.83  3.000
 56O  C40  C41  C42  114.99  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
 56O  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 56O  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 56O  CONST_05  C7   C6   C5   C4    180.00   0.0  0
 56O  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 56O  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 56O  CONST_10  C12  C3   C4   C5    180.00   0.0  0
 56O  CONST_11  N11  O10  C9   C8      0.00   0.0  0
 56O  CONST_13  O10  N11  C7   C8      0.00   0.0  0
 56O  CONST_14  C7   C6   C1   C2    180.00   0.0  0
 56O  CONST_17  C3   C2   C1   C6      0.00   0.0  0
 56O  CONST_18  C9   C8   C7   C6    180.00   0.0  0
 56O  CONST_19  O10  N11  C7   C6    180.00   0.0  0
 56O  CONST_20  C3   C4   C5   C6      0.00   0.0  0
 56O  CONST_21  N11  C7   C8   C9      0.00   0.0  0
 56O  CONST_22  C7   N11  O10  C9      0.00   0.0  0
 56O  CONST_23  C7   C8   C9   O10     0.00   0.0  0
 56O  CONST_25  C12  C3   C2   C1    180.00   0.0  0
 56O  CONST_26  C16  C17  C12  C3    180.00   0.0  0
 56O  CONST_27  C14  C13  C12  C3    180.00   0.0  0
 56O  CONST_28  C15  C16  C17  C12     0.00   0.0  0
 56O  CONST_29  C15  C14  C13  C12     0.00   0.0  0
 56O  CONST_30  C14  C13  C12  C17     0.00   0.0  0
 56O  CONST_31  C14  C15  C16  C17     0.00   0.0  0
 56O  CONST_32  C16  C17  C12  C13     0.00   0.0  0
 56O  CONST_33  C16  C15  C14  C13     0.00   0.0  0
 56O  CONST_34  C7   C8   C9   C71   180.00   0.0  0
 56O  CONST_35  N11  O10  C9   C71   180.00   0.0  0
 56O  CONST_36  CL   C16  C17  C12   180.00   0.0  0
 56O  CONST_37  CL   C16  C15  C14   180.00   0.0  0
 56O  CONST_38  H4   C2   C3   C4    180.00   0.0  0
 56O  CONST_39  H28  C1   C6   C5    180.00   0.0  0
 56O  CONST_40  H1   C4   C3   C2    180.00   0.0  0
 56O  CONST_41  H3   C8   C7   C6      0.00   0.0  0
 56O  CONST_42  H2   C5   C6   C7      0.00   0.0  0
 56O  CONST_43  H29  C17  C12  C3      0.00   0.0  0
 56O  CONST_44  H30  C13  C12  C3      0.00   0.0  0
 56O  CONST_45  H31  C14  C13  C12   180.00   0.0  0
 56O  CONST_46  H32  C15  C16  C17   180.00   0.0  0
 56O  CONST_47  C26  C27  N28  C29   180.00   0.0  0
 56O  CONST_48  O36  C27  N28  C29     0.00   0.0  0
 56O  CONST_49  C19  C20  N25  C26   180.00   0.0  0
 56O  CONST_50  O30  C20  N25  C26     0.00   0.0  0
 56O  CONST_51  O24  N24  C22  C21   180.00   0.0  0
 56O  CONST_52  O23  C22  N24  O24     0.00   0.0  0
 56O  CONST_53  H11  N39  C37  C29     0.00   0.0  0
 56O  CONST_54  H12  N39  C37  C29   180.00   0.0  0
 56O  CONST_55  H13  N28  C27  O36   180.00   0.0  0
 56O  CONST_56  H20  N25  C20  O30   180.00   0.0  0
 56O  CONST_57  H24  N24  C22  C21     0.00   0.0  0
 56O  Var_01    C19  C71  C9   C8    109.57  30.0  1
 56O  Var_02    C40  C41  C42  O44   177.43  30.0  2
 56O  Var_03    C29  C40  C41  C42  -176.13  30.0  1
 56O  Var_04    C33  C32  C31  C26   178.93  30.0  2
 56O  Var_05    O34  C33  C32  C31   -15.17  30.0  2
 56O  Var_06    O23  C22  C21  C19   -46.42  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
 56O  chir_01  C29  N28  C37  C40  positiv
 56O  chir_02  C26  N25  C27  C31  positiv
 56O  chir_03  C19  C20  C71  C21  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
 56O  plan-1  C8   0.020
 56O  plan-1  C6   0.020
 56O  plan-1  C9   0.020
 56O  plan-1  O10  0.020
 56O  plan-1  N11  0.020
 56O  plan-1  C7   0.020
 56O  plan-1  H3   0.020
 56O  plan-1  C71  0.020
 56O  plan-2  O44  0.020
 56O  plan-2  C42  0.020
 56O  plan-2  O43  0.020
 56O  plan-2  C41  0.020
 56O  plan-3  C32  0.020
 56O  plan-3  C33  0.020
 56O  plan-3  O35  0.020
 56O  plan-3  O34  0.020
 56O  plan-4  C4   0.020
 56O  plan-4  C5   0.020
 56O  plan-4  C2   0.020
 56O  plan-4  C6   0.020
 56O  plan-4  C7   0.020
 56O  plan-4  C1   0.020
 56O  plan-4  C3   0.020
 56O  plan-4  C12  0.020
 56O  plan-4  H1   0.020
 56O  plan-4  H2   0.020
 56O  plan-4  H4   0.020
 56O  plan-4  H28  0.020
 56O  plan-5  C3   0.020
 56O  plan-5  C12  0.020
 56O  plan-5  C17  0.020
 56O  plan-5  C13  0.020
 56O  plan-5  C14  0.020
 56O  plan-5  C15  0.020
 56O  plan-5  C16  0.020
 56O  plan-5  CL   0.020
 56O  plan-5  H29  0.020
 56O  plan-5  H30  0.020
 56O  plan-5  H31  0.020
 56O  plan-5  H32  0.020
 56O  plan-6  C29  0.020
 56O  plan-6  C37  0.020
 56O  plan-6  N39  0.020
 56O  plan-6  O38  0.020
 56O  plan-6  H11  0.020
 56O  plan-6  H12  0.020
 56O  plan-7  C29  0.020
 56O  plan-7  N28  0.020
 56O  plan-7  C27  0.020
 56O  plan-7  O36  0.020
 56O  plan-7  C26  0.020
 56O  plan-7  H13  0.020
 56O  plan-8  C26  0.020
 56O  plan-8  N25  0.020
 56O  plan-8  C20  0.020
 56O  plan-8  O30  0.020
 56O  plan-8  C19  0.020
 56O  plan-8  H20  0.020
 56O  plan-9  C21  0.020
 56O  plan-9  C22  0.020
 56O  plan-9  N24  0.020
 56O  plan-9  O24  0.020
 56O  plan-9  O23  0.020
 56O  plan-9  H24  0.020

