# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 08:45:28 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: N-[(2R)-3-carboxy-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-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)=O)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
 55L  55L  N-[(2R)-3-carboxy-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine  ligand  76  45  .  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_55L
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
 55L  O43  O   O     0  -0.440   5.2800  27.9024  10.7807
 55L  C42  C   C     0   0.555   5.9211  27.2301  10.0125
 55L  O44  O   OH1   0  -0.593   6.5647  26.1254  10.3729
 55L  C41  C   CH2   0  -0.587   6.0933  27.5140   8.5464
 55L  C40  C   CH2   0  -0.467   5.3652  28.7675   8.0874
 55L  C29  C   CH1   0  -0.183   5.2965  28.8448   6.5630
 55L  C37  C   C     0   0.524   4.4223  30.0225   6.1368
 55L  N39  N   NH2   0  -0.793   5.0541  31.0859   5.6317
 55L  O38  O   O     0  -0.478   3.2107  29.9565   6.2862
 55L  N28  N   NH1   0  -0.665   6.6200  28.8520   5.9839
 55L  C27  C   C     0   0.569   6.8493  28.3800   4.7454
 55L  O36  O   O     0  -0.468   5.9569  28.0060   4.0029
 55L  C26  C   CH1   0  -0.234   8.3122  28.3852   4.3091
 55L  C31  C   CH2   0  -0.440   8.7553  29.7957   3.8983
 55L  C32  C   CH2   0  -0.569   7.9523  30.3674   2.7284
 55L  C33  C   C     0   0.542   8.4671  31.7055   2.2714
 55L  O35  O   OH1   0  -0.590   8.4891  32.5925   3.2603
 55L  O34  O   O     0  -0.441   8.8126  31.9646   1.1458
 55L  N25  N   NH1   0  -0.627   8.4713  27.4133   3.2595
 55L  C20  C   C     0   0.579   9.3908  26.4327   3.2933
 55L  O30  O   O     0  -0.477  10.2945  26.3810   4.1120
 55L  C19  C   CH1   0  -0.415   9.2264  25.3610   2.2245
 55L  C21  C   CH2   0  -0.576  10.3725  25.4766   1.2229
 55L  C22  C   C     0   0.554  10.1752  24.6349  -0.0105
 55L  O24  O   OH1   0  -0.590  11.2997  24.5160  -0.7039
 55L  O23  O   O     0  -0.439   9.1281  24.1484  -0.3571
 55L  C71  C   CH2   0  -0.523   9.2080  23.9840   2.8988
 55L  C9   C   CR5   0   0.453   8.1860  23.8988   3.9761
 55L  C8   C   CR15  0  -0.533   6.9962  24.5120   4.1783
 55L  O10  O   O     0  -0.336   8.4376  23.0907   5.0106
 55L  N11  N   N     0  -0.182   7.4284  23.1644   5.9178
 55L  C7   C   CR5   0   0.261   6.5639  24.0163   5.4372
 55L  C6   C   CR6   0   0.042   5.3683  24.4025   6.1900
 55L  C1   C   CR16  0  -0.266   5.1795  23.9972   7.5122
 55L  C2   C   CR16  0  -0.286   4.0898  24.4453   8.2371
 55L  C5   C   CR16  0  -0.297   4.4184  25.2395   5.6087
 55L  C4   C   CR16  0  -0.294   3.3303  25.6878   6.3368
 55L  C3   C   CR6   0   0.063   3.1569  25.3157   7.6693
 55L  C12  C   CR6   0   0.091   2.0397  25.8636   8.4606
 55L  C17  C   CR16  0  -0.270   1.3813  25.0722   9.4012
 55L  C13  C   CR16  0  -0.306   1.6343  27.1883   8.2889
 55L  C14  C   CR16  0  -0.248   0.5935  27.7074   9.0423
 55L  C15  C   CR16  0  -0.225  -0.0661  26.9227   9.9776
 55L  C16  C   CR6   0  -0.022   0.3421  25.6084  10.1424
 55L  CL   CL  CL    0  -0.127  -0.4728  24.6036  11.2968
 55L  H1   H   HOH1  0   0.480   6.4319  25.9571  11.3176
 55L  H2   H   HCH2  0   0.288   5.7346  26.6401   7.9958
 55L  H3   H   HCH2  0   0.288   7.1647  27.5693   8.3350
 55L  H4   H   HCH2  0   0.264   5.8460  29.6625   8.4910
 55L  H5   H   HCH2  0   0.269   4.3414  28.7630   8.4604
 55L  H6   H   HCH1  0   0.294   4.7776  27.9526   6.2047
 55L  H7   H   HNH2  0   0.410   4.5372  31.9123   5.3777
 55L  H8   H   HNH2  0   0.401   6.0568  31.1374   5.5895
 55L  H9   H   HNH1  0   0.418   7.4049  29.1054   6.5655
 55L  H10  H   HCH1  0   0.307   8.9391  28.0751   5.1477
 55L  H11  H   HCH2  0   0.274   9.8126  29.7410   3.6321
 55L  H12  H   HCH2  0   0.258   8.6873  30.4504   4.7687
 55L  H13  H   HCH2  0   0.273   6.9012  30.4958   3.0064
 55L  H14  H   HCH2  0   0.271   7.9787  29.6905   1.8747
 55L  H15  H   HOH1  0   0.483   8.8301  33.4412   2.9400
 55L  H16  H   HNH1  0   0.406   7.7245  27.3432   2.5858
 55L  H17  H   HCH1  0   0.283   8.2841  25.5105   1.6905
 55L  H18  H   HCH2  0   0.290  11.3274  25.2282   1.6902
 55L  H19  H   HCH2  0   0.316  10.4652  26.5130   0.8794
 55L  H20  H   HOH1  0   0.482  11.1402  24.0040  -1.5112
 55L  H21  H   HCH2  0   0.297   9.0103  23.2143   2.1490
 55L  H22  H   HCH2  0   0.276  10.1914  23.7650   3.3201
 55L  H23  H   HCR5  0   0.277   6.5054  25.2274   3.5426
 55L  H24  H   HCR6  0   0.263   5.9051  23.3550   7.9934
 55L  H25  H   HCR6  0   0.263   3.9924  24.1482   9.2734
 55L  H26  H   HCR6  0   0.261   4.5250  25.5624   4.5822
 55L  H27  H   HCR6  0   0.272   2.6084  26.3349   5.8548
 55L  H28  H   HCR6  0   0.279   1.6638  24.0369   9.5402
 55L  H29  H   HCR6  0   0.259   2.1451  27.8288   7.5795
 55L  H30  H   HCR6  0   0.271   0.2938  28.7381   8.9082
 55L  H31  H   HCR6  0   0.282  -0.8789  27.3277  10.5649

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
 55L  O23  C22  double    1.206  0.020  1.206
 55L  O24  C22  single    1.326  0.020  1.326
 55L  C22  C21  single    1.506  0.020  1.506
 55L  O34  C33  double    1.206  0.020  1.206
 55L  C21  C19  single    1.527  0.020  1.527
 55L  C33  O35  single    1.329  0.020  1.329
 55L  C33  C32  single    1.505  0.020  1.505
 55L  C19  C71  single    1.533  0.020  1.533
 55L  C19  C20  single    1.522  0.020  1.522
 55L  C32  C31  single    1.530  0.020  1.530
 55L  C71  C9   single    1.487  0.020  1.487
 55L  C20  N25  single    1.345  0.020  1.345
 55L  C20  O30  double    1.220  0.020  1.220
 55L  C31  C26  single    1.535  0.020  1.535
 55L  N25  C26  single    1.439  0.020  1.439
 55L  C8   C9   aromatic  1.354  0.020  1.354
 55L  C8   C7   aromatic  1.420  0.020  1.420
 55L  C9   O10  aromatic  1.337  0.020  1.337
 55L  C26  C27  single    1.527  0.020  1.527
 55L  C5   C4   aromatic  1.384  0.020  1.384
 55L  C5   C6   aromatic  1.393  0.020  1.393
 55L  C7   C6   single    1.465  0.020  1.465
 55L  C7   N11  aromatic  1.305  0.020  1.305
 55L  O10  N11  aromatic  1.359  0.020  1.359
 55L  C4   C3   aromatic  1.394  0.020  1.394
 55L  C6   C1   aromatic  1.396  0.020  1.396
 55L  C27  O36  double    1.220  0.020  1.220
 55L  C27  N28  single    1.345  0.020  1.345
 55L  N39  C37  single    1.336  0.020  1.336
 55L  C3   C12  single    1.475  0.020  1.475
 55L  C3   C2   aromatic  1.397  0.020  1.397
 55L  C1   C2   aromatic  1.383  0.020  1.383
 55L  N28  C29  single    1.445  0.020  1.445
 55L  C12  C13  aromatic  1.396  0.020  1.396
 55L  C12  C17  aromatic  1.395  0.020  1.395
 55L  C13  C14  aromatic  1.386  0.020  1.386
 55L  C17  C16  aromatic  1.384  0.020  1.384
 55L  C14  C15  aromatic  1.388  0.020  1.388
 55L  C37  O38  double    1.222  0.020  1.222
 55L  C37  C29  single    1.527  0.020  1.527
 55L  C16  C15  aromatic  1.386  0.020  1.386
 55L  C16  CL   single    1.734  0.020  1.734
 55L  C29  C40  single    1.528  0.020  1.528
 55L  C40  C41  single    1.521  0.020  1.521
 55L  C41  C42  single    1.503  0.020  1.503
 55L  O43  C42  double    1.205  0.020  1.205
 55L  C42  O44  single    1.328  0.020  1.328
 55L  O44  H1   single    0.850  0.020  0.980
 55L  C41  H2   single    0.970  0.020  1.090
 55L  C41  H3   single    0.970  0.020  1.090
 55L  C40  H4   single    0.970  0.020  1.090
 55L  C40  H5   single    0.970  0.020  1.090
 55L  C29  H6   single    0.970  0.020  1.090
 55L  N39  H7   single    0.860  0.020  1.020
 55L  N39  H8   single    0.860  0.020  1.020
 55L  N28  H9   single    0.860  0.020  1.020
 55L  C26  H10  single    0.970  0.020  1.090
 55L  C31  H11  single    0.970  0.020  1.090
 55L  C31  H12  single    0.970  0.020  1.090
 55L  C32  H13  single    0.970  0.020  1.090
 55L  C32  H14  single    0.970  0.020  1.090
 55L  O35  H15  single    0.850  0.020  0.980
 55L  N25  H16  single    0.860  0.020  1.020
 55L  C19  H17  single    0.970  0.020  1.090
 55L  C21  H18  single    0.970  0.020  1.090
 55L  C21  H19  single    0.970  0.020  1.090
 55L  O24  H20  single    0.850  0.020  0.980
 55L  C71  H21  single    0.970  0.020  1.090
 55L  C71  H22  single    0.970  0.020  1.090
 55L  C8   H23  single    0.930  0.020  1.080
 55L  C1   H24  single    0.930  0.020  1.080
 55L  C2   H25  single    0.930  0.020  1.080
 55L  C5   H26  single    0.930  0.020  1.080
 55L  C4   H27  single    0.930  0.020  1.080
 55L  C17  H28  single    0.930  0.020  1.080
 55L  C13  H29  single    0.930  0.020  1.080
 55L  C14  H30  single    0.930  0.020  1.080
 55L  C15  H31  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
 55L  C41  C42  O44  111.48  3.000
 55L  O44  C42  O43  123.28  3.000
 55L  C41  C42  O43  125.24  3.000
 55L  H1   O44  C42  110.04  3.000
 55L  H3   C41  H2   105.34  3.000
 55L  H3   C41  C40  111.66  3.000
 55L  H2   C41  C40  110.47  3.000
 55L  H3   C41  C42  108.08  3.000
 55L  H2   C41  C42  107.61  3.000
 55L  C40  C41  C42  113.28  3.000
 55L  H5   C40  H4   106.87  3.000
 55L  H5   C40  C29  107.42  3.000
 55L  H4   C40  C29  110.28  3.000
 55L  H5   C40  C41  110.07  3.000
 55L  H4   C40  C41  110.67  3.000
 55L  C29  C40  C41  111.37  3.000
 55L  H6   C29  N28  107.92  3.000
 55L  H6   C29  C37  105.44  3.000
 55L  N28  C29  C37  114.12  3.000
 55L  H6   C29  C40  107.90  3.000
 55L  C37  C29  C40  110.07  3.000
 55L  N28  C29  C40  111.04  3.000
 55L  O38  C37  N39  123.90  3.000
 55L  O38  C37  C29  119.44  3.000
 55L  N39  C37  C29  116.65  3.000
 55L  H8   N39  H7   117.36  3.000
 55L  H8   N39  C37  121.90  3.000
 55L  H7   N39  C37  120.37  3.000
 55L  H9   N28  C27  119.09  3.000
 55L  H9   N28  C29  118.86  3.000
 55L  C27  N28  C29  121.57  3.000
 55L  C26  C27  O36  121.88  3.000
 55L  O36  C27  N28  122.92  3.000
 55L  C26  C27  N28  115.17  3.000
 55L  H10  C26  N25  107.75  3.000
 55L  H10  C26  C31  107.51  3.000
 55L  N25  C26  C31  113.18  3.000
 55L  H10  C26  C27  109.25  3.000
 55L  N25  C26  C27  108.18  3.000
 55L  C31  C26  C27  110.88  3.000
 55L  H12  C31  H11  106.55  3.000
 55L  H12  C31  C32  110.67  3.000
 55L  H11  C31  C32  109.92  3.000
 55L  H12  C31  C26  108.66  3.000
 55L  H11  C31  C26  107.39  3.000
 55L  C32  C31  C26  113.37  3.000
 55L  H14  C32  H13  107.16  3.000
 55L  H14  C32  C33  107.82  3.000
 55L  H13  C32  C33  107.53  3.000
 55L  H14  C32  C31  110.75  3.000
 55L  H13  C32  C31  110.71  3.000
 55L  C33  C32  C31  112.64  3.000
 55L  O34  C33  O35  123.14  3.000
 55L  O35  C33  C32  111.92  3.000
 55L  O34  C33  C32  124.94  3.000
 55L  H15  O35  C33  110.15  3.000
 55L  H16  N25  C20  118.21  3.000
 55L  H16  N25  C26  116.89  3.000
 55L  C20  N25  C26  123.34  3.000
 55L  C19  C20  O30  121.40  3.000
 55L  O30  C20  N25  123.65  3.000
 55L  C19  C20  N25  114.95  3.000
 55L  H17  C19  C71  109.10  3.000
 55L  H17  C19  C21  108.44  3.000
 55L  C71  C19  C21  111.44  3.000
 55L  H17  C19  C20  109.86  3.000
 55L  C71  C19  C20  108.95  3.000
 55L  C21  C19  C20  109.04  3.000
 55L  H19  C21  H18  105.99  3.000
 55L  H19  C21  C22  106.44  3.000
 55L  H18  C21  C22  109.75  3.000
 55L  H19  C21  C19  109.93  3.000
 55L  H18  C21  C19  111.02  3.000
 55L  C22  C21  C19  113.37  3.000
 55L  O23  C22  O24  123.36  3.000
 55L  O24  C22  C21  111.54  3.000
 55L  O23  C22  C21  125.08  3.000
 55L  H20  O24  C22  110.08  3.000
 55L  H22  C71  H21  106.64  3.000
 55L  H22  C71  C9   109.14  3.000
 55L  H21  C71  C9   109.41  3.000
 55L  H22  C71  C19  109.81  3.000
 55L  H21  C71  C19  109.46  3.000
 55L  C9   C71  C19  112.22  3.000
 55L  O10  C9   C8   108.89  3.000
 55L  O10  C9   C71  117.77  3.000
 55L  C8   C9   C71  133.33  3.000
 55L  H23  C8   C7   128.10  3.000
 55L  H23  C8   C9   127.89  3.000
 55L  C7   C8   C9   103.99  3.000
 55L  N11  O10  C9   110.13  3.000
 55L  C7   N11  O10  106.35  3.000
 55L  C6   C7   N11  121.57  3.000
 55L  N11  C7   C8   110.64  3.000
 55L  C6   C7   C8   127.73  3.000
 55L  C5   C6   C1   118.53  3.000
 55L  C1   C6   C7   121.38  3.000
 55L  C5   C6   C7   120.03  3.000
 55L  H24  C1   C2   119.18  3.000
 55L  H24  C1   C6   120.20  3.000
 55L  C2   C1   C6   120.59  3.000
 55L  H25  C2   C3   120.01  3.000
 55L  H25  C2   C1   118.92  3.000
 55L  C3   C2   C1   121.00  3.000
 55L  H26  C5   C4   118.70  3.000
 55L  H26  C5   C6   120.55  3.000
 55L  C4   C5   C6   120.74  3.000
 55L  H27  C4   C3   120.14  3.000
 55L  H27  C4   C5   118.92  3.000
 55L  C3   C4   C5   120.94  3.000
 55L  C12  C3   C4   120.53  3.000
 55L  C12  C3   C2   121.30  3.000
 55L  C4   C3   C2   118.15  3.000
 55L  C13  C12  C17  118.98  3.000
 55L  C17  C12  C3   120.58  3.000
 55L  C13  C12  C3   120.44  3.000
 55L  H28  C17  C16  119.85  3.000
 55L  H28  C17  C12  120.42  3.000
 55L  C16  C17  C12  119.71  3.000
 55L  H29  C13  C14  119.24  3.000
 55L  H29  C13  C12  120.30  3.000
 55L  C14  C13  C12  120.44  3.000
 55L  H30  C14  C15  119.38  3.000
 55L  H30  C14  C13  119.84  3.000
 55L  C15  C14  C13  120.77  3.000
 55L  H31  C15  C16  120.79  3.000
 55L  H31  C15  C14  120.77  3.000
 55L  C16  C15  C14  118.45  3.000
 55L  CL   C16  C15  119.36  3.000
 55L  CL   C16  C17  119.00  3.000
 55L  C15  C16  C17  121.65  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
 55L  CONST_01  C6   C7   C8   C9    180.00   0.0  0
 55L  CONST_02  N11  C7   C8   C9      0.00   0.0  0
 55L  CONST_03  C7   N11  O10  C9      0.00   0.0  0
 55L  CONST_04  N11  O10  C9   C8      0.00   0.0  0
 55L  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 55L  CONST_06  C1   C6   C7   C8    180.00   0.0  0
 55L  CONST_07  O10  N11  C7   C8      0.00   0.0  0
 55L  CONST_08  C7   C8   C9   O10     0.00   0.0  0
 55L  CONST_09  C6   C7   N11  O10   180.00   0.0  0
 55L  CONST_10  C5   C6   C7   N11   180.00   0.0  0
 55L  CONST_11  C1   C6   C7   N11     0.00   0.0  0
 55L  CONST_12  C4   C5   C6   C7    180.00   0.0  0
 55L  CONST_13  C2   C1   C6   C7    180.00   0.0  0
 55L  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 55L  CONST_15  C3   C2   C1   C6      0.00   0.0  0
 55L  CONST_16  C4   C5   C6   C1      0.00   0.0  0
 55L  CONST_17  C4   C3   C2   C1      0.00   0.0  0
 55L  CONST_18  C12  C3   C2   C1    180.00   0.0  0
 55L  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 55L  CONST_22  C5   C6   C1   C2      0.00   0.0  0
 55L  CONST_23  C12  C3   C4   C5    180.00   0.0  0
 55L  CONST_26  C14  C13  C12  C3    180.00   0.0  0
 55L  CONST_27  C16  C17  C12  C3    180.00   0.0  0
 55L  CONST_28  C15  C14  C13  C12     0.00   0.0  0
 55L  CONST_29  C15  C16  C17  C12     0.00   0.0  0
 55L  CONST_30  C14  C13  C12  C17     0.00   0.0  0
 55L  CONST_31  C14  C15  C16  C17     0.00   0.0  0
 55L  CONST_32  C16  C17  C12  C13     0.00   0.0  0
 55L  CONST_33  C16  C15  C14  C13     0.00   0.0  0
 55L  CONST_34  C7   C8   C9   C71   180.00   0.0  0
 55L  CONST_35  N11  O10  C9   C71   180.00   0.0  0
 55L  CONST_36  CL   C16  C17  C12   180.00   0.0  0
 55L  CONST_37  CL   C16  C15  C14   180.00   0.0  0
 55L  CONST_38  H23  C8   C9   O10   180.00   0.0  0
 55L  CONST_39  H26  C5   C6   C7      0.00   0.0  0
 55L  CONST_40  H24  C1   C6   C7      0.00   0.0  0
 55L  CONST_41  H27  C4   C5   C6    180.00   0.0  0
 55L  CONST_42  H25  C2   C1   C6    180.00   0.0  0
 55L  CONST_43  H29  C13  C12  C3      0.00   0.0  0
 55L  CONST_44  H28  C17  C12  C3      0.00   0.0  0
 55L  CONST_45  H30  C14  C13  C12   180.00   0.0  0
 55L  CONST_46  H31  C15  C16  C17   180.00   0.0  0
 55L  CONST_47  C26  C27  N28  C29   180.00   0.0  0
 55L  CONST_48  O36  C27  N28  C29     0.00   0.0  0
 55L  CONST_49  C19  C20  N25  C26   180.00   0.0  0
 55L  CONST_50  O30  C20  N25  C26     0.00   0.0  0
 55L  CONST_51  H7   N39  C37  C29   180.00   0.0  0
 55L  CONST_52  H8   N39  C37  C29     0.00   0.0  0
 55L  CONST_53  H9   N28  C27  O36   180.00   0.0  0
 55L  CONST_54  H16  N25  C20  O30   180.00   0.0  0
 55L  CONST_55  H1   O44  C42  O43     0.00   0.0  0
 55L  CONST_56  H15  O35  C33  C32   180.00   0.0  0
 55L  CONST_57  H20  O24  C22  C21   180.00   0.0  0
 55L  Var_01    C8   C9   C71  C19    28.82  30.0  2
 55L  Var_02    C40  C41  C42  O43    -0.02  30.0  2
 55L  Var_03    C29  C40  C41  C42  -166.98  30.0  1
 55L  Var_04    C33  C32  C31  C26  -175.65  30.0  2
 55L  Var_05    O34  C33  C32  C31   124.03  30.0  1
 55L  Var_06    O23  C22  C21  C19    16.03  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
 55L  chir_01  C29  N28  C37  C40  positiv
 55L  chir_02  C26  N25  C27  C31  positiv
 55L  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
 55L  plan-1  C71  0.020
 55L  plan-1  C9   0.020
 55L  plan-1  C8   0.020
 55L  plan-1  O10  0.020
 55L  plan-1  N11  0.020
 55L  plan-1  C7   0.020
 55L  plan-1  C6   0.020
 55L  plan-1  H23  0.020
 55L  plan-2  O43  0.020
 55L  plan-2  C42  0.020
 55L  plan-2  O44  0.020
 55L  plan-2  C41  0.020
 55L  plan-2  H1   0.020
 55L  plan-3  C32  0.020
 55L  plan-3  C33  0.020
 55L  plan-3  O35  0.020
 55L  plan-3  O34  0.020
 55L  plan-3  H15  0.020
 55L  plan-4  C21  0.020
 55L  plan-4  C22  0.020
 55L  plan-4  O24  0.020
 55L  plan-4  O23  0.020
 55L  plan-4  H20  0.020
 55L  plan-5  C7   0.020
 55L  plan-5  C6   0.020
 55L  plan-5  C1   0.020
 55L  plan-5  C2   0.020
 55L  plan-5  C5   0.020
 55L  plan-5  C4   0.020
 55L  plan-5  C3   0.020
 55L  plan-5  C12  0.020
 55L  plan-5  H24  0.020
 55L  plan-5  H25  0.020
 55L  plan-5  H26  0.020
 55L  plan-5  H27  0.020
 55L  plan-6  C3   0.020
 55L  plan-6  C12  0.020
 55L  plan-6  C17  0.020
 55L  plan-6  C13  0.020
 55L  plan-6  C14  0.020
 55L  plan-6  C15  0.020
 55L  plan-6  C16  0.020
 55L  plan-6  CL   0.020
 55L  plan-6  H28  0.020
 55L  plan-6  H29  0.020
 55L  plan-6  H30  0.020
 55L  plan-6  H31  0.020
 55L  plan-7  C29  0.020
 55L  plan-7  C37  0.020
 55L  plan-7  N39  0.020
 55L  plan-7  O38  0.020
 55L  plan-7  H7   0.020
 55L  plan-7  H8   0.020
 55L  plan-8  C29  0.020
 55L  plan-8  N28  0.020
 55L  plan-8  C27  0.020
 55L  plan-8  O36  0.020
 55L  plan-8  C26  0.020
 55L  plan-8  H9   0.020
 55L  plan-9  C26  0.020
 55L  plan-9  N25  0.020
 55L  plan-9  C20  0.020
 55L  plan-9  O30  0.020
 55L  plan-9  C19  0.020
 55L  plan-9  H16  0.020

