# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 18:48:10 2021
#   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  78  46  .  2021-08-04  2022-11-17
;
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  -0.287   4.1013  23.7052   8.4628
 56O  C5   C   CR16  0  -0.265   5.2095  23.4237   7.6843
 56O  C8   C   CR15  0  -0.539   6.9706  24.5183   4.4790
 56O  C2   C   CR16  0  -0.297   3.2002  25.0568   6.7031
 56O  C6   C   CR6   0   0.037   5.3353  23.9709   6.4068
 56O  O44  O   OH1   0  -0.593   6.7818  25.2529  10.3751
 56O  C42  C   C     0   0.557   5.9313  26.2595  10.2067
 56O  O43  O   O     0  -0.440   5.1842  26.6445  11.0708
 56O  C40  C   CH2   0  -0.467   5.0820  28.0048   8.5923
 56O  C29  C   CH1   0  -0.183   4.9021  28.3082   7.1058
 56O  C37  C   C     0   0.522   3.8454  29.3969   6.9231
 56O  N39  N   NH2   0  -0.792   4.2839  30.6027   6.5544
 56O  O38  O   O     0  -0.475   2.6704  29.1360   7.1390
 56O  N28  N   NH1   0  -0.665   6.1679  28.5952   6.4715
 56O  C27  C   C     0   0.579   6.3737  28.3465   5.1653
 56O  O36  O   O     0  -0.470   5.4973  27.9387   4.4219
 56O  C26  C   CH1   0  -0.240   7.7802  28.6435   4.6473
 56O  C31  C   CH2   0  -0.429   7.8404  30.0898   4.1451
 56O  C32  C   CH2   0  -0.565   9.2445  30.4557   3.6797
 56O  C33  C   C     0   0.544   9.4011  31.8627   3.1674
 56O  O35  O   OH1   0  -0.589   8.6939  32.7448   3.8632
 56O  O34  O   O     0  -0.447  10.1131  32.1720   2.2444
 56O  N25  N   NH1   0  -0.625   8.0908  27.6924   3.6118
 56O  C20  C   C     0   0.576   9.0469  26.7504   3.7107
 56O  O30  O   O     0  -0.472   9.8661  26.7054   4.6133
 56O  C19  C   CH1   0  -0.419   9.0489  25.7277   2.5827
 56O  C21  C   CH2   0  -0.573  10.1856  26.0647   1.6139
 56O  C22  C   C     0   0.523  10.1480  25.1824   0.3838
 56O  N24  N   NH1   0  -0.368  11.3492  24.6972   0.0370
 56O  O24  O   OH1   0  -0.541  11.4761  23.8470  -1.0156
 56O  O23  O   O     0  -0.474   9.1235  24.9648  -0.2396
 56O  C9   C   CR5   0   0.466   8.1859  24.0001   4.1826
 56O  O10  O   O     0  -0.339   8.4593  23.0157   5.0444
 56O  N11  N   N     0  -0.180   7.4400  22.8754   5.9332
 56O  C7   C   CR5   0   0.252   6.5484  23.7720   5.6114
 56O  C1   C   CR16  0  -0.296   4.3077  24.7766   5.9210
 56O  C3   C   CR6   0   0.070   3.0862  24.5411   7.9935
 56O  C12  C   CR6   0   0.091   1.9321  24.8857   8.8453
 56O  C17  C   CR16  0  -0.279   1.4064  26.1781   8.8156
 56O  C13  C   CR16  0  -0.300   1.3562  23.9393   9.6925
 56O  C14  C   CR16  0  -0.247   0.2750  24.2771  10.4914
 56O  C15  C   CR16  0  -0.223  -0.2526  25.5602  10.4647
 56O  C16  C   CR6   0  -0.034   0.3268  26.4958   9.6220
 56O  CL   CL  CL    0  -0.127  -0.3060  28.1100   9.5831
 56O  H1   H   HCR6  0   0.265   4.0477  23.3002   9.4652
 56O  H2   H   HCR6  0   0.262   5.9991  22.8060   8.0910
 56O  H3   H   HCR5  0   0.275   6.4544  25.3294   3.9954
 56O  H4   H   HCR6  0   0.272   2.4138  25.6794   6.2951
 56O  H5   H   HOH1  0   0.479   6.6974  24.8943  11.2710
 56O  H6   H   HCH2  0   0.288   5.8090  26.0235   8.1144
 56O  H7   H   HCH2  0   0.287   7.0647  27.1056   8.6334
 56O  H8   H   HCH2  0   0.263   5.4406  28.8926   9.1206
 56O  H9   H   HCH2  0   0.270   4.0975  27.7741   9.0000
 56O  H10  H   HCH1  0   0.294   4.4856  27.4176   6.6293
 56O  H11  H   HNH2  0   0.408   3.6383  31.3683   6.4471
 56O  H12  H   HNH2  0   0.404   5.2600  30.7979   6.4180
 56O  H13  H   HNH1  0   0.416   6.9389  28.9135   7.0396
 56O  H14  H   HCH1  0   0.289   8.5115  28.5154   5.4479
 56O  H15  H   HCH2  0   0.258   7.5273  30.7476   4.9579
 56O  H16  H   HCH2  0   0.261   7.1210  30.2199   3.3326
 56O  H17  H   HCH2  0   0.272   9.5783  29.7830   2.8897
 56O  H18  H   HCH2  0   0.287   9.9491  30.3367   4.5102
 56O  H19  H   HOH1  0   0.483   8.8411  33.6374   3.5154
 56O  H20  H   HNH1  0   0.406   7.4311  27.6241   2.8517
 56O  H21  H   HCH1  0   0.285   8.1075  25.7809   2.0287
 56O  H22  H   HCH2  0   0.274  11.1474  26.0080   2.1285
 56O  H23  H   HCH2  0   0.300  10.0763  27.0960   1.2663
 56O  H24  H   HNH1  0   0.420  12.1822  24.8294   0.5917
 56O  H25  H   HOH1  0   0.479  11.6603  24.3957  -1.7897
 56O  H26  H   HCH2  0   0.298   9.1606  23.5857   2.3540
 56O  H27  H   HCH2  0   0.278  10.2081  24.2200   3.6075
 56O  H28  H   HCR6  0   0.265   4.3676  25.2017   4.9278
 56O  H29  H   HCR6  0   0.286   1.8497  26.9405   8.1861
 56O  H30  H   HCR6  0   0.263   1.7385  22.9271   9.7153
 56O  H31  H   HCR6  0   0.271  -0.1691  23.5343  11.1402
 56O  H32  H   HCR6  0   0.281  -1.0969  25.8226  11.0872
 56O  C71  C   CH2   0  -0.527   9.2165  24.3221   3.1608
 56O  C41  C   CH2   0  -0.585   6.0228  26.8318   8.8194

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    1.219  0.020  1.219
 56O  N24  C22  single    1.341  0.020  1.341
 56O  C22  C21  single    1.514  0.020  1.514
 56O  O34  C33  double    1.206  0.020  1.206
 56O  C21  C19  single    1.531  0.020  1.531
 56O  C33  O35  single    1.328  0.020  1.328
 56O  C33  C32  single    1.505  0.020  1.505
 56O  C19  C71  single    1.529  0.020  1.529
 56O  C19  C20  single    1.523  0.020  1.523
 56O  C32  C31  single    1.524  0.020  1.524
 56O  C71  C9   single    1.487  0.020  1.487
 56O  N25  C20  single    1.346  0.020  1.346
 56O  N25  C26  single    1.440  0.020  1.440
 56O  C20  O30  double    1.220  0.020  1.220
 56O  C8   C9   aromatic  1.354  0.020  1.354
 56O  C8   C7   aromatic  1.420  0.020  1.420
 56O  C31  C26  single    1.532  0.020  1.532
 56O  C9   O10  aromatic  1.337  0.020  1.337
 56O  C26  C27  single    1.528  0.020  1.528
 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  1.360  0.020  1.360
 56O  C6   C5   aromatic  1.395  0.020  1.395
 56O  O36  C27  double    1.219  0.020  1.219
 56O  C27  N28  single    1.345  0.020  1.345
 56O  C3   C12  single    1.475  0.020  1.475
 56O  C3   C4   aromatic  1.396  0.020  1.396
 56O  C17  C12  aromatic  1.396  0.020  1.396
 56O  C17  C16  aromatic  1.385  0.020  1.385
 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    1.445  0.020  1.445
 56O  C15  C14  aromatic  1.388  0.020  1.388
 56O  N39  C37  single    1.335  0.020  1.335
 56O  C37  C29  single    1.528  0.020  1.528
 56O  C37  O38  double    1.223  0.020  1.223
 56O  C29  C40  single    1.528  0.020  1.528
 56O  C40  C41  single    1.521  0.020  1.521
 56O  C41  C42  single    1.504  0.020  1.504
 56O  C42  O43  double    1.205  0.020  1.205
 56O  C42  O44  single    1.329  0.020  1.329
 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  O44  H5   single    0.850  0.020  0.980
 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  O35  H19  single    0.850  0.020  0.980
 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   119.95  3.000
 56O  H1   C4   C5   118.99  3.000
 56O  C3   C4   C5   121.01  3.000
 56O  H2   C5   C6   120.15  3.000
 56O  H2   C5   C4   119.30  3.000
 56O  C6   C5   C4   120.50  3.000
 56O  H3   C8   C7   127.71  3.000
 56O  H3   C8   C9   128.36  3.000
 56O  C7   C8   C9   103.90  3.000
 56O  H4   C2   C3   120.13  3.000
 56O  H4   C2   C1   118.98  3.000
 56O  C3   C2   C1   120.89  3.000
 56O  C1   C6   C7   120.02  3.000
 56O  C7   C6   C5   121.25  3.000
 56O  C1   C6   C5   118.65  3.000
 56O  H5   O44  C42  110.00  3.000
 56O  C41  C42  O43  125.28  3.000
 56O  O43  C42  O44  123.22  3.000
 56O  C41  C42  O44  111.50  3.000
 56O  H9   C40  H8   106.70  3.000
 56O  H9   C40  C29  107.43  3.000
 56O  H8   C40  C29  110.33  3.000
 56O  H9   C40  C41  109.85  3.000
 56O  H8   C40  C41  110.56  3.000
 56O  C29  C40  C41  111.80  3.000
 56O  H10  C29  N28  107.73  3.000
 56O  H10  C29  C37  105.37  3.000
 56O  N28  C29  C37  114.32  3.000
 56O  H10  C29  C40  107.90  3.000
 56O  C37  C29  C40  109.83  3.000
 56O  N28  C29  C40  111.32  3.000
 56O  O38  C37  N39  123.86  3.000
 56O  O38  C37  C29  119.43  3.000
 56O  N39  C37  C29  116.70  3.000
 56O  H12  N39  H11  117.43  3.000
 56O  H12  N39  C37  122.14  3.000
 56O  H11  N39  C37  120.36  3.000
 56O  H13  N28  C27  119.21  3.000
 56O  H13  N28  C29  119.00  3.000
 56O  C27  N28  C29  121.57  3.000
 56O  C26  C27  O36  121.32  3.000
 56O  O36  C27  N28  122.94  3.000
 56O  C26  C27  N28  115.72  3.000
 56O  H14  C26  N25  107.78  3.000
 56O  H14  C26  C31  108.95  3.000
 56O  N25  C26  C31  112.29  3.000
 56O  H14  C26  C27  110.19  3.000
 56O  C31  C26  C27  109.32  3.000
 56O  N25  C26  C27  108.29  3.000
 56O  H16  C31  H15  107.04  3.000
 56O  H16  C31  C32  110.54  3.000
 56O  H15  C31  C32  110.30  3.000
 56O  H16  C31  C26  109.28  3.000
 56O  H15  C31  C26  108.27  3.000
 56O  C32  C31  C26  111.29  3.000
 56O  H18  C32  H17  106.58  3.000
 56O  H18  C32  C33  107.01  3.000
 56O  H17  C32  C33  107.36  3.000
 56O  H18  C32  C31  109.57  3.000
 56O  H17  C32  C31  110.81  3.000
 56O  C33  C32  C31  115.10  3.000
 56O  O34  C33  O35  123.04  3.000
 56O  O35  C33  C32  112.78  3.000
 56O  O34  C33  C32  124.16  3.000
 56O  H19  O35  C33  110.06  3.000
 56O  H20  N25  C20  118.20  3.000
 56O  H20  N25  C26  116.46  3.000
 56O  C20  N25  C26  124.24  3.000
 56O  C19  C20  O30  121.50  3.000
 56O  O30  C20  N25  123.87  3.000
 56O  C19  C20  N25  114.62  3.000
 56O  H21  C19  C71  109.30  3.000
 56O  H21  C19  C21  107.93  3.000
 56O  C71  C19  C21  111.11  3.000
 56O  H21  C19  C20  109.97  3.000
 56O  C71  C19  C20  109.73  3.000
 56O  C21  C19  C20  108.78  3.000
 56O  H23  C21  H22  106.66  3.000
 56O  H23  C21  C22  106.78  3.000
 56O  H22  C21  C22  111.98  3.000
 56O  H23  C21  C19  109.54  3.000
 56O  H22  C21  C19  110.14  3.000
 56O  C22  C21  C19  111.55  3.000
 56O  O23  C22  N24  123.78  3.000
 56O  N24  C22  C21  113.49  3.000
 56O  O23  C22  C21  122.71  3.000
 56O  H24  N24  O24  115.50  3.000
 56O  H24  N24  C22  123.34  3.000
 56O  O24  N24  C22  120.68  3.000
 56O  H25  O24  N24  106.43  3.000
 56O  O10  C9   C71  117.45  3.000
 56O  O10  C9   C8   108.92  3.000
 56O  C71  C9   C8   133.62  3.000
 56O  N11  O10  C9   110.13  3.000
 56O  C7   N11  O10  106.27  3.000
 56O  N11  C7   C6   121.70  3.000
 56O  N11  C7   C8   110.77  3.000
 56O  C6   C7   C8   127.44  3.000
 56O  H28  C1   C6   120.42  3.000
 56O  H28  C1   C2   118.90  3.000
 56O  C6   C1   C2   120.67  3.000
 56O  C12  C3   C2   120.80  3.000
 56O  C12  C3   C4   120.97  3.000
 56O  C2   C3   C4   118.23  3.000
 56O  C13  C12  C17  119.06  3.000
 56O  C13  C12  C3   121.02  3.000
 56O  C17  C12  C3   119.92  3.000
 56O  H29  C17  C16  119.73  3.000
 56O  H29  C17  C12  120.65  3.000
 56O  C16  C17  C12  119.59  3.000
 56O  H30  C13  C14  119.43  3.000
 56O  H30  C13  C12  120.11  3.000
 56O  C14  C13  C12  120.45  3.000
 56O  H31  C14  C15  119.36  3.000
 56O  H31  C14  C13  119.91  3.000
 56O  C15  C14  C13  120.72  3.000
 56O  H32  C15  C16  120.83  3.000
 56O  H32  C15  C14  120.68  3.000
 56O  C16  C15  C14  118.49  3.000
 56O  CL   C16  C15  119.31  3.000
 56O  C15  C16  C17  121.68  3.000
 56O  CL   C16  C17  119.01  3.000
 56O  H27  C71  H26  106.56  3.000
 56O  H27  C71  C9   109.15  3.000
 56O  H26  C71  C9   109.01  3.000
 56O  H27  C71  C19  109.87  3.000
 56O  H26  C71  C19  109.54  3.000
 56O  C9   C71  C19  112.52  3.000
 56O  H7   C41  H6   105.17  3.000
 56O  H7   C41  C40  111.78  3.000
 56O  H6   C41  C40  110.67  3.000
 56O  H7   C41  C42  108.08  3.000
 56O  H6   C41  C42  107.55  3.000
 56O  C40  C41  C42  113.19  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_08  N11  C7   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_12  C1   C6   C7   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_24  C1   C6   C7   N11   180.00   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   180.00   0.0  0
 56O  CONST_54  H12  N39  C37  C29     0.00   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  CONST_58  H5   O44  C42  O43     0.00   0.0  0
 56O  CONST_59  H19  O35  C33  C32   180.00   0.0  0
 56O  Var_01    C19  C71  C9   C8     19.19  30.0  1
 56O  Var_02    C40  C41  C42  O44  -178.95  30.0  3
 56O  Var_03    C29  C40  C41  C42  -163.90  30.0  1
 56O  Var_04    C33  C32  C31  C26  -179.99  30.0  2
 56O  Var_05    O34  C33  C32  C31  -143.34  30.0  2
 56O  Var_06    O23  C22  C21  C19    46.55  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  H5   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-3  H19  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

