# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 20:07:23 2021
#   Inital geometry file: a 194 line input string
#   Ligand name: N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-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](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
#
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
 R45  R45  N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine  peptide  77  45  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_R45
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
 R45  O4   O   O     0  -0.469  10.0043  26.0617   4.3020
 R45  N1   N   N     0  -0.181   6.8162  22.7470   5.7225
 R45  O1   O   O     0  -0.342   7.6990  22.7380   4.6881
 R45  C25  C   C     0   0.577   9.1392  26.4084   3.5163
 R45  C17  C   CH1   0  -0.424   8.6658  25.5001   2.3864
 R45  C16  C   CH2   0  -0.530   8.5591  24.0563   2.8673
 R45  C14  C   CR15  0  -0.541   6.7378  24.7050   4.6294
 R45  C13  C   CR5   0   0.252   6.2366  23.9158   5.7005
 R45  C12  C   CR6   0   0.062   5.2331  24.2846   6.7040
 R45  C11  C   CR16  0  -0.341   4.8684  25.6203   6.8632
 R45  C10  C   CR16  0  -0.246   3.9520  25.9903   7.8373
 R45  C7   C   CR16  0  -0.258   3.3793  25.0260   8.6547
 R45  C8   C   CR16  0  -0.238   3.7302  23.6904   8.4946
 R45  C9   C   CR16  0  -0.285   4.6526  23.3200   7.5293
 R45  C15  C   CR5   0   0.471   7.6562  23.9048   4.0381
 R45  C18  C   CH2   0  -0.733   9.6576  25.6608   1.2246
 R45  P1   P   P     0   1.272   9.1000  24.8926  -0.3234
 R45  O2   O   OH1   0  -0.748   9.6580  23.3872  -0.1535
 R45  O3   O   O     0  -0.702   7.6363  25.0342  -0.5687
 R45  C19  C   CR6   0  -0.210  10.0979  25.6190  -1.6395
 R45  C20  C   CR16  0  -0.278   9.5043  26.5123  -2.5263
 R45  C21  C   CR16  0  -0.205  10.2492  27.1072  -3.5335
 R45  C22  C   CR6   0  -0.115  11.5971  26.7986  -3.6450
 R45  BR1  BR  BR    0  -0.026  12.6192  27.6030  -5.0087
 R45  C23  C   CR16  0  -0.207  12.2089  25.9082  -2.7732
 R45  C24  C   CR16  0  -0.260  11.4522  25.3199  -1.7722
 R45  N2   N   NH1   0  -0.624   8.5525  27.6198   3.5298
 R45  C26  C   CH1   0  -0.233   8.7696  28.6099   4.5511
 R45  C30  C   C     0   0.590   7.5924  28.5884   5.5248
 R45  O7   O   O     0  -0.475   6.4606  28.3265   5.1490
 R45  C27  C   CH2   0  -0.439   8.9015  30.0138   3.9528
 R45  C28  C   CH2   0  -0.562  10.1052  30.1151   3.0216
 R45  C29  C   C     0   0.542  10.2474  31.4388   2.3191
 R45  O6   O   O     0  -0.446  10.6058  31.5653   1.1745
 R45  O5   O   OH1   0  -0.590   9.9649  32.4696   3.1070
 R45  N3   N   NH1   0  -0.663   7.8734  28.9169   6.7942
 R45  C31  C   CH1   0  -0.155   6.8465  28.9063   7.8133
 R45  C35  C   C     0   0.514   5.7235  29.9005   7.5129
 R45  O10  O   O     0  -0.479   4.5613  29.6269   7.7716
 R45  C32  C   CH2   0  -0.477   7.4929  29.1936   9.1698
 R45  C33  C   CH2   0  -0.591   6.4958  29.1471  10.3158
 R45  C34  C   C     0   0.559   7.1593  29.2468  11.6622
 R45  O8   O   O     0  -0.442   8.3469  29.3384  11.8475
 R45  O9   O   OH1   0  -0.596   6.2692  29.2197  12.6480
 R45  N4   N   NH2   0  -0.789   6.1162  31.0840   7.0284
 R45  H1   H   HCH1  0   0.289   7.6820  25.8314   2.0404
 R45  H2   H   HCH2  0   0.295   8.1786  23.4295   2.0571
 R45  H3   H   HCH2  0   0.280   9.5485  23.6670   3.1176
 R45  H4   H   HCR5  0   0.276   6.4482  25.7048   4.3549
 R45  H5   H   HCR6  0   0.269   5.3072  26.3854   6.2358
 R45  H6   H   HCR6  0   0.263   3.7012  27.0360   7.9592
 R45  H7   H   HCR6  0   0.261   2.6640  25.3112   9.4151
 R45  H8   H   HCR6  0   0.262   3.2853  22.9340   9.1278
 R45  H9   H   HCR6  0   0.257   4.9202  22.2777   7.4156
 R45  H10  H   HCH2  0   0.304  10.6482  25.2882   1.4957
 R45  H11  H   HCH2  0   0.310   9.7724  26.7243   0.9966
 R45  H12  H   HOH1  0   0.492   9.4305  22.7989  -0.8870
 R45  H13  H   HCR6  0   0.279   8.4524  26.7518  -2.4417
 R45  H14  H   HCR6  0   0.288   9.7745  27.7981  -4.2169
 R45  H15  H   HCR6  0   0.289  13.2586  25.6656  -2.8664
 R45  H16  H   HCR6  0   0.280  11.9365  24.6206  -1.1024
 R45  H17  H   HNH1  0   0.407   7.7852  27.7791   2.8946
 R45  H18  H   HCH1  0   0.291   9.6923  28.3555   5.0758
 R45  H19  H   HCH2  0   0.265   8.9985  30.7276   4.7726
 R45  H20  H   HCH2  0   0.260   7.9809  30.2659   3.4192
 R45  H21  H   HCH2  0   0.272  10.0731  29.3404   2.2560
 R45  H22  H   HCH2  0   0.288  11.0253  29.9539   3.5941
 R45  H23  H   HOH1  0   0.483  10.0839  33.3000   2.6217
 R45  H24  H   HNH1  0   0.417   8.8332  29.0601   7.0700
 R45  H25  H   HCH1  0   0.289   6.3779  27.9190   7.8516
 R45  H26  H   HCH2  0   0.271   8.2649  28.4384   9.3295
 R45  H27  H   HCH2  0   0.257   7.9953  30.1639   9.1431
 R45  H28  H   HCH2  0   0.291   5.7612  29.9527  10.2449
 R45  H29  H   HCH2  0   0.285   5.9174  28.2181  10.2889
 R45  H30  H   HOH1  0   0.481   6.7202  29.2757  13.5037
 R45  H31  H   HNH2  0   0.406   5.4398  31.8021   6.8262
 R45  H32  H   HNH2  0   0.404   7.0791  31.2847   6.8205

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
 R45  BR1  C22  single    1.885  0.020  1.885
 R45  C21  C22  aromatic  1.387  0.020  1.387
 R45  C21  C20  aromatic  1.387  0.020  1.387
 R45  C22  C23  aromatic  1.388  0.020  1.388
 R45  C20  C19  aromatic  1.392  0.020  1.392
 R45  C23  C24  aromatic  1.386  0.020  1.386
 R45  C19  C24  aromatic  1.393  0.020  1.393
 R45  C19  P1   single    1.804  0.020  1.804
 R45  O3   P1   double    1.491  0.020  1.491
 R45  P1   O2   single    1.614  0.020  1.614
 R45  P1   C18  single    1.816  0.020  1.816
 R45  O6   C29  double    1.206  0.020  1.206
 R45  C18  C17  single    1.536  0.020  1.536
 R45  C29  O5   single    1.328  0.020  1.328
 R45  C29  C28  single    1.505  0.020  1.505
 R45  C28  C27  single    1.525  0.020  1.525
 R45  C17  C16  single    1.526  0.020  1.526
 R45  C17  C25  single    1.525  0.020  1.525
 R45  C16  C15  single    1.486  0.020  1.486
 R45  N2   C25  single    1.346  0.020  1.346
 R45  N2   C26  single    1.439  0.020  1.439
 R45  C25  O4   double    1.219  0.020  1.219
 R45  C27  C26  single    1.532  0.020  1.532
 R45  C15  C14  aromatic  1.354  0.020  1.354
 R45  C15  O1   aromatic  1.336  0.020  1.336
 R45  C14  C13  aromatic  1.422  0.020  1.422
 R45  C26  C30  single    1.528  0.020  1.528
 R45  C11  C10  aromatic  1.388  0.020  1.388
 R45  C11  C12  aromatic  1.394  0.020  1.394
 R45  O1   N1   aromatic  1.360  0.020  1.360
 R45  C13  C12  single    1.466  0.020  1.466
 R45  C13  N1   aromatic  1.305  0.020  1.305
 R45  C10  C7   aromatic  1.388  0.020  1.388
 R45  C12  C9   aromatic  1.396  0.020  1.396
 R45  C30  O7   double    1.221  0.020  1.221
 R45  C30  N3   single    1.341  0.020  1.341
 R45  C7   C8   aromatic  1.390  0.020  1.390
 R45  C9   C8   aromatic  1.386  0.020  1.386
 R45  N3   C31  single    1.447  0.020  1.447
 R45  N4   C35  single    1.338  0.020  1.338
 R45  C35  C31  single    1.530  0.020  1.530
 R45  C35  O10  double    1.222  0.020  1.222
 R45  C31  C32  single    1.530  0.020  1.530
 R45  C32  C33  single    1.520  0.020  1.520
 R45  C33  C34  single    1.504  0.020  1.504
 R45  C34  O8   double    1.205  0.020  1.205
 R45  C34  O9   single    1.328  0.020  1.328
 R45  C17  H1   single    0.970  0.020  1.090
 R45  C16  H2   single    0.970  0.020  1.090
 R45  C16  H3   single    0.970  0.020  1.090
 R45  C14  H4   single    0.930  0.020  1.080
 R45  C11  H5   single    0.930  0.020  1.080
 R45  C10  H6   single    0.930  0.020  1.080
 R45  C7   H7   single    0.930  0.020  1.080
 R45  C8   H8   single    0.930  0.020  1.080
 R45  C9   H9   single    0.930  0.020  1.080
 R45  C18  H10  single    0.970  0.020  1.090
 R45  C18  H11  single    0.970  0.020  1.090
 R45  O2   H12  single    0.850  0.020  0.980
 R45  C20  H13  single    0.930  0.020  1.080
 R45  C21  H14  single    0.930  0.020  1.080
 R45  C23  H15  single    0.930  0.020  1.080
 R45  C24  H16  single    0.930  0.020  1.080
 R45  N2   H17  single    0.860  0.020  1.020
 R45  C26  H18  single    0.970  0.020  1.090
 R45  C27  H19  single    0.970  0.020  1.090
 R45  C27  H20  single    0.970  0.020  1.090
 R45  C28  H21  single    0.970  0.020  1.090
 R45  C28  H22  single    0.970  0.020  1.090
 R45  O5   H23  single    0.850  0.020  0.980
 R45  N3   H24  single    0.860  0.020  1.020
 R45  C31  H25  single    0.970  0.020  1.090
 R45  C32  H26  single    0.970  0.020  1.090
 R45  C32  H27  single    0.970  0.020  1.090
 R45  C33  H28  single    0.970  0.020  1.090
 R45  C33  H29  single    0.970  0.020  1.090
 R45  O9   H30  single    0.850  0.020  0.980
 R45  N4   H31  single    0.860  0.020  1.020
 R45  N4   H32  single    0.860  0.020  1.020

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
 R45  C13  N1   O1   106.35  3.000
 R45  C15  O1   N1   110.08  3.000
 R45  N2   C25  C17  114.08  3.000
 R45  N2   C25  O4   123.98  3.000
 R45  C17  C25  O4   121.90  3.000
 R45  H1   C17  C18  108.04  3.000
 R45  H1   C17  C16  108.87  3.000
 R45  C18  C17  C16  112.49  3.000
 R45  H1   C17  C25  109.46  3.000
 R45  C16  C17  C25  110.60  3.000
 R45  C18  C17  C25  107.31  3.000
 R45  H3   C16  H2   106.31  3.000
 R45  H3   C16  C15  109.48  3.000
 R45  H2   C16  C15  108.31  3.000
 R45  H3   C16  C17  110.26  3.000
 R45  H2   C16  C17  109.48  3.000
 R45  C15  C16  C17  112.78  3.000
 R45  H4   C14  C15  128.31  3.000
 R45  H4   C14  C13  127.80  3.000
 R45  C15  C14  C13  103.89  3.000
 R45  C12  C13  C14  128.11  3.000
 R45  C12  C13  N1   121.18  3.000
 R45  C14  C13  N1   110.69  3.000
 R45  C9   C12  C11  119.07  3.000
 R45  C9   C12  C13  121.02  3.000
 R45  C11  C12  C13  119.89  3.000
 R45  H5   C11  C10  119.09  3.000
 R45  H5   C11  C12  120.34  3.000
 R45  C10  C11  C12  120.57  3.000
 R45  H6   C10  C7   120.62  3.000
 R45  H6   C10  C11  119.33  3.000
 R45  C7   C10  C11  120.05  3.000
 R45  H7   C7   C8   120.06  3.000
 R45  H7   C7   C10  120.23  3.000
 R45  C8   C7   C10  119.71  3.000
 R45  H8   C8   C9   119.64  3.000
 R45  H8   C8   C7   120.02  3.000
 R45  C9   C8   C7   120.33  3.000
 R45  H9   C9   C8   119.68  3.000
 R45  H9   C9   C12  120.05  3.000
 R45  C8   C9   C12  120.27  3.000
 R45  C14  C15  C16  134.10  3.000
 R45  C14  C15  O1   108.99  3.000
 R45  C16  C15  O1   116.91  3.000
 R45  H11  C18  H10  106.75  3.000
 R45  H11  C18  P1   105.42  3.000
 R45  H10  C18  P1   110.22  3.000
 R45  H11  C18  C17  109.10  3.000
 R45  H10  C18  C17  111.23  3.000
 R45  P1   C18  C17  113.72  3.000
 R45  C19  P1   O3   112.62  3.000
 R45  O3   P1   O2   116.44  3.000
 R45  C19  P1   O2   105.13  3.000
 R45  O2   P1   C18  101.46  3.000
 R45  O3   P1   C18  113.67  3.000
 R45  C19  P1   C18  106.36  3.000
 R45  H12  O2   P1   113.95  3.000
 R45  C24  C19  C20  119.46  3.000
 R45  C24  C19  P1   121.37  3.000
 R45  C20  C19  P1   119.17  3.000
 R45  H13  C20  C21  118.95  3.000
 R45  H13  C20  C19  120.45  3.000
 R45  C21  C20  C19  120.59  3.000
 R45  H14  C21  C22  121.19  3.000
 R45  H14  C21  C20  119.81  3.000
 R45  C22  C21  C20  119.01  3.000
 R45  C23  C22  BR1  119.29  3.000
 R45  C23  C22  C21  121.36  3.000
 R45  BR1  C22  C21  119.35  3.000
 R45  H15  C23  C24  119.80  3.000
 R45  H15  C23  C22  121.17  3.000
 R45  C24  C23  C22  119.03  3.000
 R45  H16  C24  C23  118.47  3.000
 R45  H16  C24  C19  120.97  3.000
 R45  C23  C24  C19  120.55  3.000
 R45  H17  N2   C26  116.94  3.000
 R45  H17  N2   C25  117.87  3.000
 R45  C26  N2   C25  124.10  3.000
 R45  H18  C26  C27  109.19  3.000
 R45  H18  C26  C30  109.98  3.000
 R45  C27  C26  C30  109.16  3.000
 R45  H18  C26  N2   107.96  3.000
 R45  C30  C26  N2   109.05  3.000
 R45  C27  C26  N2   111.50  3.000
 R45  N3   C30  O7   122.56  3.000
 R45  N3   C30  C26  116.00  3.000
 R45  O7   C30  C26  121.40  3.000
 R45  H20  C27  H19  106.90  3.000
 R45  H20  C27  C28  110.56  3.000
 R45  H19  C27  C28  110.19  3.000
 R45  H20  C27  C26  109.23  3.000
 R45  H19  C27  C26  108.29  3.000
 R45  C28  C27  C26  111.55  3.000
 R45  H22  C28  H21  106.69  3.000
 R45  H22  C28  C29  107.10  3.000
 R45  H21  C28  C29  107.46  3.000
 R45  H22  C28  C27  109.51  3.000
 R45  H21  C28  C27  111.01  3.000
 R45  C29  C28  C27  114.70  3.000
 R45  O5   C29  O6   123.02  3.000
 R45  O5   C29  C28  112.68  3.000
 R45  O6   C29  C28  124.28  3.000
 R45  H23  O5   C29  110.00  3.000
 R45  H24  N3   C31  118.93  3.000
 R45  H24  N3   C30  119.53  3.000
 R45  C31  N3   C30  121.08  3.000
 R45  H25  C31  C32  108.64  3.000
 R45  H25  C31  C35  106.20  3.000
 R45  C32  C31  C35  111.24  3.000
 R45  H25  C31  N3   109.60  3.000
 R45  C32  C31  N3   108.86  3.000
 R45  C35  C31  N3   112.21  3.000
 R45  N4   C35  O10  123.65  3.000
 R45  O10  C35  C31  120.75  3.000
 R45  N4   C35  C31  115.51  3.000
 R45  H27  C32  H26  107.01  3.000
 R45  H27  C32  C33  110.32  3.000
 R45  H26  C32  C33  109.41  3.000
 R45  H27  C32  C31  109.84  3.000
 R45  H26  C32  C31  107.37  3.000
 R45  C33  C32  C31  112.69  3.000
 R45  H29  C33  H28  105.59  3.000
 R45  H29  C33  C34  108.14  3.000
 R45  H28  C33  C34  107.80  3.000
 R45  H29  C33  C32  110.74  3.000
 R45  H28  C33  C32  111.69  3.000
 R45  C34  C33  C32  112.56  3.000
 R45  O9   C34  O8   123.20  3.000
 R45  O9   C34  C33  111.55  3.000
 R45  O8   C34  C33  125.25  3.000
 R45  H30  O9   C34  110.01  3.000
 R45  H32  N4   H31  117.35  3.000
 R45  H32  N4   C35  122.19  3.000
 R45  H31  N4   C35  120.42  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
 R45  CONST_01  C14  C15  O1   N1      0.00   0.0  0
 R45  CONST_02  C15  C14  C13  N1      0.00   0.0  0
 R45  CONST_04  C9   C12  C13  N1      0.00   0.0  0
 R45  CONST_05  C13  C14  C15  O1      0.00   0.0  0
 R45  CONST_06  C14  C13  N1   O1      0.00   0.0  0
 R45  CONST_07  C12  C13  N1   O1    180.00   0.0  0
 R45  CONST_08  C11  C12  C13  C14     0.00   0.0  0
 R45  CONST_09  C9   C12  C13  C14   180.00   0.0  0
 R45  CONST_10  C10  C11  C12  C13   180.00   0.0  0
 R45  CONST_11  C8   C9   C12  C13   180.00   0.0  0
 R45  CONST_12  C15  O1   N1   C13     0.00   0.0  0
 R45  CONST_13  C7   C10  C11  C12     0.00   0.0  0
 R45  CONST_14  C15  C14  C13  C12   180.00   0.0  0
 R45  CONST_15  C7   C8   C9   C12     0.00   0.0  0
 R45  CONST_16  C8   C7   C10  C11     0.00   0.0  0
 R45  CONST_17  C8   C9   C12  C11     0.00   0.0  0
 R45  CONST_18  C9   C12  C11  C10     0.00   0.0  0
 R45  CONST_19  C9   C8   C7   C10     0.00   0.0  0
 R45  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 R45  CONST_21  C22  C23  C24  C19     0.00   0.0  0
 R45  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 R45  CONST_23  C23  C24  C19  C20     0.00   0.0  0
 R45  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 R45  CONST_25  C24  C19  C20  C21     0.00   0.0  0
 R45  CONST_26  C16  C15  O1   N1    180.00   0.0  0
 R45  CONST_27  C13  C14  C15  C16   180.00   0.0  0
 R45  CONST_28  C21  C20  C19  P1    180.00   0.0  0
 R45  CONST_29  C23  C24  C19  P1    180.00   0.0  0
 R45  CONST_30  BR1  C22  C21  C20   180.00   0.0  0
 R45  CONST_31  C24  C23  C22  BR1   180.00   0.0  0
 R45  CONST_32  H4   C14  C13  N1    180.00   0.0  0
 R45  CONST_33  H5   C11  C12  C13     0.00   0.0  0
 R45  CONST_34  H9   C9   C12  C13     0.00   0.0  0
 R45  CONST_35  H6   C10  C11  C12   180.00   0.0  0
 R45  CONST_36  H8   C8   C9   C12   180.00   0.0  0
 R45  CONST_37  H7   C7   C10  C11   180.00   0.0  0
 R45  CONST_38  H14  C21  C20  C19   180.00   0.0  0
 R45  CONST_39  H15  C23  C24  C19   180.00   0.0  0
 R45  CONST_40  H16  C24  C19  C20   180.00   0.0  0
 R45  CONST_41  H13  C20  C21  C22   180.00   0.0  0
 R45  CONST_42  C26  N2   C25  O4      0.00   0.0  0
 R45  CONST_43  C26  N2   C25  C17   180.00   0.0  0
 R45  CONST_44  C31  N3   C30  C26   180.00   0.0  0
 R45  CONST_45  C31  N3   C30  O7      0.00   0.0  0
 R45  CONST_46  H17  N2   C25  O4    180.00   0.0  0
 R45  CONST_47  H24  N3   C30  C26     0.00   0.0  0
 R45  CONST_48  H31  N4   C35  C31   180.00   0.0  0
 R45  CONST_49  H32  N4   C35  C31     0.00   0.0  0
 R45  CONST_50  H23  O5   C29  C28   180.00   0.0  0
 R45  CONST_51  H30  O9   C34  C33   180.00   0.0  0
 R45  Var_01    C17  C16  C15  O1   -167.36  30.0  2
 R45  Var_02    C20  C19  P1   C18  -108.46  30.0  3
 R45  Var_03    C19  P1   C18  C17   162.46  30.0  2
 R45  Var_04    C29  C28  C27  C26   175.95  30.0  1
 R45  Var_05    O6   C29  C28  C27  -141.27  30.0  3
 R45  Var_06    C34  C33  C32  C31   172.35  30.0  3
 R45  Var_07    O8   C34  C33  C32    -0.84  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
 R45  chir_01  C17  C18  C16  C25  negativ
 R45  chir_03  C26  N2   C27  C30  negativ
 R45  chir_04  C31  N3   C35  C32  positiv
 R45  chir_05  P1   O3   O2   C18  both

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
 R45  plan-1  N1   0.020
 R45  plan-1  O1   0.020
 R45  plan-1  C16  0.020
 R45  plan-1  C14  0.020
 R45  plan-1  C13  0.020
 R45  plan-1  C12  0.020
 R45  plan-1  C15  0.020
 R45  plan-1  H4   0.020
 R45  plan-2  C28  0.020
 R45  plan-2  C29  0.020
 R45  plan-2  O6   0.020
 R45  plan-2  O5   0.020
 R45  plan-2  H23  0.020
 R45  plan-3  C33  0.020
 R45  plan-3  C34  0.020
 R45  plan-3  O8   0.020
 R45  plan-3  O9   0.020
 R45  plan-3  H30  0.020
 R45  plan-4  C13  0.020
 R45  plan-4  C12  0.020
 R45  plan-4  C11  0.020
 R45  plan-4  C10  0.020
 R45  plan-4  C7   0.020
 R45  plan-4  C8   0.020
 R45  plan-4  C9   0.020
 R45  plan-4  H5   0.020
 R45  plan-4  H6   0.020
 R45  plan-4  H7   0.020
 R45  plan-4  H8   0.020
 R45  plan-4  H9   0.020
 R45  plan-5  P1   0.020
 R45  plan-5  C19  0.020
 R45  plan-5  C20  0.020
 R45  plan-5  C21  0.020
 R45  plan-5  C22  0.020
 R45  plan-5  BR1  0.020
 R45  plan-5  C23  0.020
 R45  plan-5  C24  0.020
 R45  plan-5  H13  0.020
 R45  plan-5  H14  0.020
 R45  plan-5  H15  0.020
 R45  plan-5  H16  0.020
 R45  plan-6  O4   0.020
 R45  plan-6  C25  0.020
 R45  plan-6  C17  0.020
 R45  plan-6  N2   0.020
 R45  plan-6  C26  0.020
 R45  plan-6  H17  0.020
 R45  plan-7  C26  0.020
 R45  plan-7  C30  0.020
 R45  plan-7  O7   0.020
 R45  plan-7  N3   0.020
 R45  plan-7  C31  0.020
 R45  plan-7  H24  0.020
 R45  plan-8  C31  0.020
 R45  plan-8  C35  0.020
 R45  plan-8  O10  0.020
 R45  plan-8  N4   0.020
 R45  plan-8  H31  0.020
 R45  plan-8  H32  0.020

