# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 13:09:08 2020
#   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  73  45  .  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_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  -0.606  -10.4789   2.9679  -0.4309
 55L  C42  C   C      0   0.417   -9.3525   3.4981  -0.3752
 55L  O44  O   OC    -1  -0.629   -9.0437   4.6315  -0.7972
 55L  C41  C   CH2    0  -0.585   -8.2101   2.6914   0.2702
 55L  C40  C   CH2    0  -0.449   -8.6193   1.3445   0.8455
 55L  C29  C   CH1    0  -0.186   -7.4576   0.6111   1.5226
 55L  C37  C   C      0   0.517   -7.9774  -0.6424   2.2314
 55L  N39  N   NH2    0  -0.801   -8.4504  -0.4182   3.4646
 55L  O38  O   O      0  -0.481   -7.9899  -1.7348   1.6887
 55L  N28  N   NH1    0  -0.634   -6.4583   0.2531   0.5510
 55L  C27  C   C      0   0.586   -5.2933  -0.3043   0.9101
 55L  O36  O   O      0  -0.497   -4.9410  -0.4055   2.0767
 55L  C26  C   CH1    0  -0.239   -4.4499  -0.8480  -0.2344
 55L  C31  C   CH2    0  -0.396   -4.7411  -2.3459  -0.3959
 55L  C32  C   CH2    0  -0.614   -4.1012  -2.9249  -1.6454
 55L  C33  C   C      0   0.412   -4.3438  -4.4265  -1.8690
 55L  O35  O   OC    -1  -0.633   -3.9766  -4.8794  -2.9741
 55L  O34  O   O      0  -0.611   -4.8676  -5.0781  -0.9435
 55L  N25  N   NH1    0  -0.638   -3.0586  -0.5897   0.0392
 55L  C20  C   C      0   0.622   -2.2332   0.0941  -0.7747
 55L  O30  O   O      0  -0.509   -2.6023   0.5610  -1.8433
 55L  C19  C   CH1    0  -0.387   -0.8398   0.3533  -0.2108
 55L  C21  C   CH2    0  -0.622   -0.2143  -0.8558   0.4805
 55L  C22  C   C      0   0.442   -0.0523  -2.1143  -0.3909
 55L  O24  O   OC    -1  -0.623    0.5630  -3.0628   0.1347
 55L  O23  O   O      0  -0.581   -0.5490  -2.0897  -1.5339
 55L  C71  C   CH2    0  -0.530    0.0603   0.9426  -1.3074
 55L  C9   C   CR5    0   0.453    1.4104   1.3024  -0.8132
 55L  C8   C   CR15   0  -0.537    2.6380   0.7737  -1.0270
 55L  O10  O   O      0  -0.339    1.5268   2.3399   0.0245
 55L  N11  N   N      0  -0.184    2.8287   2.5138   0.3751
 55L  C7   C   CR5    0   0.254    3.5041   1.5853  -0.2473
 55L  C6   C   CR6    0   0.051    4.9573   1.4764  -0.1019
 55L  C1   C   CR16   0  -0.270    5.7032   2.4894   0.5018
 55L  C2   C   CR16   0  -0.290    7.0746   2.3707   0.6330
 55L  C5   C   CR16   0  -0.305    5.6240   0.3453  -0.5670
 55L  C4   C   CR16   0  -0.287    6.9966   0.2272  -0.4314
 55L  C3   C   CR6    0   0.080    7.7463   1.2372   0.1702
 55L  C12  C   CR6    0   0.087    9.2097   1.1128   0.3125
 55L  C17  C   CR16   0  -0.270    9.7839  -0.1262   0.5984
 55L  C13  C   CR16   0  -0.301   10.0424   2.2225   0.1637
 55L  C14  C   CR16   0  -0.245   11.4163   2.0953   0.2955
 55L  C15  C   CR16   0  -0.226   11.9906   0.8642   0.5783
 55L  C16  C   CR6    0  -0.022   11.1581  -0.2340   0.7261
 55L  CL   CL  CL     0  -0.128   11.8509  -1.7811   1.0918
 55L  H2   H   HCH2   0   0.231   -7.4229   2.5656  -0.4803
 55L  H3   H   HCH2   0   0.228   -7.7560   3.3020   1.0584
 55L  H4   H   HCH2   0   0.244   -9.4093   1.4875   1.5844
 55L  H5   H   HCH2   0   0.234   -9.0411   0.7038   0.0661
 55L  H6   H   HCH1   0   0.265   -7.0088   1.2785   2.2659
 55L  H7   H   HNH2   0   0.402   -8.8802  -1.1581   3.9953
 55L  H8   H   HNH2   0   0.406   -8.4168   0.4935   3.8871
 55L  H9   H   HNH1   0   0.403   -6.7226   0.2437  -0.4216
 55L  H10  H   HCH1   0   0.265   -4.7072  -0.3330  -1.1616
 55L  H11  H   HCH2   0   0.219   -4.3892  -2.8715   0.4955
 55L  H12  H   HCH2   0   0.226   -5.8250  -2.4861  -0.4244
 55L  H13  H   HCH2   0   0.212   -4.4598  -2.3817  -2.5266
 55L  H14  H   HCH2   0   0.262   -3.0197  -2.7530  -1.6208
 55L  H16  H   HNH1   0   0.390   -2.7042  -0.9483   0.9107
 55L  H17  H   HCH1   0   0.276   -0.9840   1.1273   0.5545
 55L  H18  H   HCH2   0   0.254    0.7655  -0.5762   0.8783
 55L  H19  H   HCH2   0   0.247   -0.7827  -1.1247   1.3774
 55L  H21  H   HCH2   0   0.272    0.1796   0.2162  -2.1088
 55L  H22  H   HCH2   0   0.272   -0.4094   1.8291  -1.7373
 55L  H23  H   HCR5   0   0.281    2.8818  -0.0686  -1.6519
 55L  H24  H   HCR6   0   0.261    5.2108   3.3780   0.8736
 55L  H25  H   HCR6   0   0.262    7.6255   3.1662   1.1183
 55L  H26  H   HCR6   0   0.262    5.0742  -0.4576  -1.0402
 55L  H27  H   HCR6   0   0.263    7.4878  -0.6559  -0.8189
 55L  H28  H   HCR6   0   0.280    9.1591  -0.9983   0.7403
 55L  H29  H   HCR6   0   0.263    9.6194   3.1885  -0.0795
 55L  H30  H   HCR6   0   0.271   12.0525   2.9610   0.1690
 55L  H31  H   HCR6   0   0.282   13.0624   0.7639   0.6788

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  deloc     1.247  0.020  1.247
 55L  O24  C22  deloc     1.247  0.020  1.247
 55L  C22  C21  single    1.539  0.020  1.539
 55L  O34  C33  deloc     1.247  0.020  1.247
 55L  C21  C19  single    1.527  0.020  1.527
 55L  C33  O35  deloc     1.249  0.020  1.249
 55L  C33  C32  single    1.537  0.020  1.537
 55L  C19  C71  single    1.536  0.020  1.536
 55L  C19  C20  single    1.525  0.020  1.525
 55L  C32  C31  single    1.519  0.020  1.519
 55L  C71  C9   single    1.482  0.020  1.482
 55L  C20  N25  single    1.346  0.020  1.346
 55L  C20  O30  double    1.223  0.020  1.223
 55L  C31  C26  single    1.534  0.020  1.534
 55L  N25  C26  single    1.441  0.020  1.441
 55L  C8   C9   aromatic  1.354  0.020  1.354
 55L  C8   C7   aromatic  1.420  0.020  1.420
 55L  C9   O10  aromatic  1.339  0.020  1.339
 55L  C26  C27  single    1.522  0.020  1.522
 55L  C5   C4   aromatic  1.384  0.020  1.384
 55L  C5   C6   aromatic  1.393  0.020  1.393
 55L  C7   C6   single    1.464  0.020  1.464
 55L  C7   N11  aromatic  1.306  0.020  1.306
 55L  O10  N11  aromatic  1.359  0.020  1.359
 55L  C4   C3   aromatic  1.394  0.020  1.394
 55L  C6   C1   aromatic  1.395  0.020  1.395
 55L  C27  O36  double    1.223  0.020  1.223
 55L  C27  N28  single    1.340  0.020  1.340
 55L  N39  C37  single    1.340  0.020  1.340
 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    1.439  0.020  1.439
 55L  C12  C13  aromatic  1.395  0.020  1.395
 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    1.220  0.020  1.220
 55L  C37  C29  single    1.531  0.020  1.531
 55L  C16  C15  aromatic  1.386  0.020  1.386
 55L  C16  CL   single    1.734  0.020  1.734
 55L  C29  C40  single    1.532  0.020  1.532
 55L  C40  C41  single    1.521  0.020  1.521
 55L  C41  C42  single    1.540  0.020  1.540
 55L  O43  C42  deloc     1.246  0.020  1.246
 55L  C42  O44  deloc     1.248  0.020  1.248
 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  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  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  115.71  3.000
 55L  O44  C42  O43  126.50  3.000
 55L  C41  C42  O43  117.79  3.000
 55L  H3   C41  H2   105.02  3.000
 55L  H3   C41  C40  109.45  3.000
 55L  H2   C41  C40  110.55  3.000
 55L  H3   C41  C42  108.47  3.000
 55L  H2   C41  C42  107.83  3.000
 55L  C40  C41  C42  115.02  3.000
 55L  H5   C40  H4   106.26  3.000
 55L  H5   C40  C29  109.09  3.000
 55L  H4   C40  C29  108.21  3.000
 55L  H5   C40  C41  110.67  3.000
 55L  H4   C40  C41  109.57  3.000
 55L  C29  C40  C41  112.79  3.000
 55L  H6   C29  N28  108.99  3.000
 55L  H6   C29  C37  108.90  3.000
 55L  N28  C29  C37  110.17  3.000
 55L  H6   C29  C40  108.60  3.000
 55L  C37  C29  C40  109.83  3.000
 55L  N28  C29  C40  110.32  3.000
 55L  O38  C37  N39  123.77  3.000
 55L  O38  C37  C29  122.05  3.000
 55L  N39  C37  C29  114.14  3.000
 55L  H8   N39  H7   117.33  3.000
 55L  H8   N39  C37  121.79  3.000
 55L  H7   N39  C37  120.85  3.000
 55L  H9   N28  C27  118.85  3.000
 55L  H9   N28  C29  118.15  3.000
 55L  C27  N28  C29  121.74  3.000
 55L  C26  C27  O36  121.88  3.000
 55L  O36  C27  N28  122.71  3.000
 55L  C26  C27  N28  115.39  3.000
 55L  H10  C26  N25  107.71  3.000
 55L  H10  C26  C31  109.05  3.000
 55L  N25  C26  C31  112.22  3.000
 55L  H10  C26  C27  109.85  3.000
 55L  N25  C26  C27  109.16  3.000
 55L  C31  C26  C27  108.83  3.000
 55L  H12  C31  H11  106.18  3.000
 55L  H12  C31  C32  110.33  3.000
 55L  H11  C31  C32  110.61  3.000
 55L  H12  C31  C26  108.42  3.000
 55L  H11  C31  C26  108.81  3.000
 55L  C32  C31  C26  112.26  3.000
 55L  H14  C32  H13  105.28  3.000
 55L  H14  C32  C33  108.20  3.000
 55L  H13  C32  C33  108.40  3.000
 55L  H14  C32  C31  109.74  3.000
 55L  H13  C32  C31  109.56  3.000
 55L  C33  C32  C31  115.19  3.000
 55L  O34  C33  O35  126.18  3.000
 55L  O35  C33  C32  115.87  3.000
 55L  O34  C33  C32  117.94  3.000
 55L  H16  N25  C20  119.24  3.000
 55L  H16  N25  C26  116.12  3.000
 55L  C20  N25  C26  124.63  3.000
 55L  C19  C20  O30  122.26  3.000
 55L  O30  C20  N25  122.50  3.000
 55L  C19  C20  N25  115.02  3.000
 55L  H17  C19  C71  107.70  3.000
 55L  H17  C19  C21  107.24  3.000
 55L  C71  C19  C21  112.76  3.000
 55L  H17  C19  C20  104.92  3.000
 55L  C71  C19  C20  109.67  3.000
 55L  C21  C19  C20  114.03  3.000
 55L  H19  C21  H18  103.29  3.000
 55L  H19  C21  C22  108.51  3.000
 55L  H18  C21  C22  108.70  3.000
 55L  H19  C21  C19  110.64  3.000
 55L  H18  C21  C19  109.22  3.000
 55L  C22  C21  C19  115.73  3.000
 55L  O23  C22  O24  126.74  3.000
 55L  O24  C22  C21  115.80  3.000
 55L  O23  C22  C21  117.46  3.000
 55L  H22  C71  H21  107.41  3.000
 55L  H22  C71  C9   109.04  3.000
 55L  H21  C71  C9   107.93  3.000
 55L  H22  C71  C19  109.91  3.000
 55L  H21  C71  C19  109.51  3.000
 55L  C9   C71  C19  112.89  3.000
 55L  O10  C9   C8   108.82  3.000
 55L  O10  C9   C71  118.43  3.000
 55L  C8   C9   C71  132.74  3.000
 55L  H23  C8   C7   128.88  3.000
 55L  H23  C8   C9   127.05  3.000
 55L  C7   C8   C9   104.07  3.000
 55L  N11  O10  C9   110.11  3.000
 55L  C7   N11  O10  106.34  3.000
 55L  C6   C7   N11  121.24  3.000
 55L  N11  C7   C8   110.65  3.000
 55L  C6   C7   C8   128.11  3.000
 55L  C5   C6   C1   118.56  3.000
 55L  C1   C6   C7   121.29  3.000
 55L  C5   C6   C7   120.14  3.000
 55L  H24  C1   C2   119.30  3.000
 55L  H24  C1   C6   120.11  3.000
 55L  C2   C1   C6   120.59  3.000
 55L  H25  C2   C3   120.01  3.000
 55L  H25  C2   C1   118.96  3.000
 55L  C3   C2   C1   121.02  3.000
 55L  H26  C5   C4   118.90  3.000
 55L  H26  C5   C6   120.36  3.000
 55L  C4   C5   C6   120.74  3.000
 55L  H27  C4   C3   120.10  3.000
 55L  H27  C4   C5   118.98  3.000
 55L  C3   C4   C5   120.91  3.000
 55L  C12  C3   C4   120.92  3.000
 55L  C12  C3   C2   120.90  3.000
 55L  C4   C3   C2   118.18  3.000
 55L  C13  C12  C17  118.85  3.000
 55L  C17  C12  C3   120.18  3.000
 55L  C13  C12  C3   120.97  3.000
 55L  H28  C17  C16  119.89  3.000
 55L  H28  C17  C12  120.33  3.000
 55L  C16  C17  C12  119.77  3.000
 55L  H29  C13  C14  119.39  3.000
 55L  H29  C13  C12  120.03  3.000
 55L  C14  C13  C12  120.56  3.000
 55L  H30  C14  C15  119.37  3.000
 55L  H30  C14  C13  119.90  3.000
 55L  C15  C14  C13  120.73  3.000
 55L  H31  C15  C16  120.80  3.000
 55L  H31  C15  C14  120.77  3.000
 55L  C16  C15  C14  118.44  3.000
 55L  CL   C16  C15  119.31  3.000
 55L  CL   C16  C17  119.04  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  Var_01    C8   C9   C71  C19   109.91  30.0  2
 55L  Var_02    C40  C41  C42  O43    -3.34  30.0  2
 55L  Var_03    C29  C40  C41  C42  -177.72  30.0  1
 55L  Var_04    C33  C32  C31  C26   179.65  30.0  2
 55L  Var_05    O34  C33  C32  C31    -9.77  30.0  2
 55L  Var_06    O23  C22  C21  C19    -6.45  30.0  3

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-3  C32  0.020
 55L  plan-3  C33  0.020
 55L  plan-3  O35  0.020
 55L  plan-3  O34  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-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

