# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:59:57 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-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](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4
#
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
 R47  R47  N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine  peptide  84  52  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_R47
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
 R47  O4   O   O      0  -0.482  10.0359  26.6467   3.7397
 R47  N1   N   N      0  -0.184   7.6682  22.9793   5.2685
 R47  O1   O   OC2    0  -0.338   8.6423  23.0757   4.3234
 R47  C25  C   C      0   0.573   9.1605  26.7047   2.8886
 R47  C17  C   CH1    0  -0.414   9.0807  25.6917   1.7551
 R47  C16  C   CH2    0  -0.527   9.2688  24.2807   2.3154
 R47  C14  C   C1     0  -0.535   7.0983  24.5099   3.7313
 R47  C13  C   C      0   0.254   6.7442  23.8371   4.9297
 R47  C12  C   C      0   0.047   5.5643  24.0696   5.7650
 R47  C11  C   C1     0  -0.304   4.5679  24.9398   5.3301
 R47  C10  C   C1     0  -0.284   3.4977  25.2546   6.1484
 R47  C7   C   C      0   0.067   3.3884  24.7061   7.4248
 R47  C8   C   C1     0  -0.283   4.3668  23.8024   7.8425
 R47  C9   C   C1     0  -0.267   5.4408  23.4906   7.0283
 R47  C15  C   C      0   0.458   8.3087  23.9939   3.4117
 R47  C1   C   CR6    0  -0.028   0.8297  26.7931   9.2064
 R47  C2   C   CR16   0  -0.276   1.8661  26.4286   8.3640
 R47  C3   C   CR16   0  -0.223   0.1890  25.8669  10.0144
 R47  C4   C   CR16   0  -0.245   0.6090  24.5451   9.9677
 R47  C5   C   CR16   0  -0.296   1.6442  24.1601   9.1299
 R47  C6   C   CR6    0   0.080   2.2820  25.0973   8.3183
 R47  C18  C   CH2    0  -0.708  10.1316  26.0363   0.6931
 R47  P1   P   P      0   1.179   9.8747  25.1365  -0.8989
 R47  O2   O   OP    -1  -0.785  10.2744  23.6852  -0.7448
 R47  O3   O   O      0  -0.789   8.5025  25.5019  -1.4182
 R47  C19  C   CR6    0  -0.198  11.1345  25.9691  -1.9483
 R47  C20  C   CR16   0  -0.287  10.8198  27.1282  -2.6534
 R47  C21  C   CR16   0  -0.209  11.7698  27.7856  -3.4229
 R47  C22  C   CR6    0  -0.124  13.0551  27.2675  -3.4873
 R47  BR1  BR  BR     0  -0.054  14.3595  28.1535  -4.5310
 R47  C23  C   CR16   0  -0.209  13.3991  26.1115  -2.8022
 R47  C24  C   CR16   0  -0.289  12.4314  25.4711  -2.0396
 R47  N2   N   NH1    0  -0.621   8.2123  27.6581   2.8574
 R47  C26  C   CH1    0  -0.230   8.0428  28.6755   3.8658
 R47  C30  C   C      0   0.577   6.6879  28.4702   4.5369
 R47  O7   O   O      0  -0.481   5.6903  28.1947   3.8877
 R47  C27  C   CH2    0  -0.405   8.1149  30.0877   3.2765
 R47  C28  C   CH2    0  -0.586   9.4695  30.3910   2.6586
 R47  C29  C   C      0   0.413   9.6130  31.7961   2.0360
 R47  O5   O   O      0  -0.603   8.5732  32.4636   1.8681
 R47  O6   O   OC    -1  -0.620  10.7747  32.1347   1.7316
 R47  N3   N   NH1    0  -0.658   6.6633  28.6516   5.8683
 R47  C31  C   CH1    0  -0.170   5.4634  28.4654   6.6507
 R47  C35  C   C      0   0.514   4.4651  29.6139   6.5248
 R47  O10  O   O      0  -0.483   3.2866  29.4319   6.8019
 R47  C32  C   CH2    0  -0.457   5.8182  28.2313   8.1210
 R47  C33  C   CH2    0  -0.584   6.5905  26.9368   8.3287
 R47  C34  C   C      0   0.413   6.8403  26.5535   9.8011
 R47  O8   O   O      0  -0.603   6.7299  27.4549  10.6556
 R47  O9   O   OC    -1  -0.618   7.1587  25.3640  10.0070
 R47  N4   N   NH2    0  -0.796   4.9586  30.7970   6.1462
 R47  H10  H   HCH1   0   0.263   8.0945  25.7546   1.2843
 R47  H8   H   HCH2   0   0.290   9.1453  23.5537   1.5101
 R47  H9   H   HCH2   0   0.263  10.2895  24.1585   2.6841
 R47  H7   H   H      0   0.279   6.5520  25.2761   3.2095
 R47  H17  H   H      0   0.260   4.6214  25.3947   4.3503
 R47  H18  H   H      0   0.267   2.7396  25.9360   5.7833
 R47  H5   H   H      0   0.260   4.3146  23.3672   8.8324
 R47  H6   H   H      0   0.259   6.2040  22.8159   7.3930
 R47  H3   H   HCR6   0   0.268   0.1155  23.8088  10.5882
 R47  H4   H   HCR6   0   0.261   1.9443  23.1206   9.0945
 R47  H12  H   HCH2   0   0.250  11.1364  25.8419   1.0781
 R47  H11  H   HCH2   0   0.262  10.0794  27.1072   0.4728
 R47  H13  H   HCR6   0   0.258   9.8163  27.5324  -2.6083
 R47  H14  H   HCR6   0   0.273  11.5033  28.6851  -3.9621
 R47  H15  H   HCR6   0   0.274  14.4012  25.7070  -2.8583
 R47  H16  H   HCR6   0   0.258  12.7011  24.5651  -1.5117
 R47  H24  H   HNH1   0   0.398   7.5104  27.6116   2.1346
 R47  H19  H   HCH1   0   0.270   8.8462  28.5470   4.5930
 R47  H20  H   HCH2   0   0.232   7.9006  30.8025   4.0763
 R47  H21  H   HCH2   0   0.224   7.3219  30.2090   2.5347
 R47  H23  H   HCH2   0   0.230   9.6858  29.6568   1.8741
 R47  H22  H   HCH2   0   0.216  10.2570  30.2521   3.4063
 R47  H25  H   HNH1   0   0.411   7.5278  28.8396   6.3532
 R47  H26  H   HCH1   0   0.282   4.9404  27.5793   6.2828
 R47  H27  H   HCH2   0   0.231   6.3793  29.0888   8.5027
 R47  H28  H   HCH2   0   0.243   4.8860  28.1966   8.6874
 R47  H30  H   HCH2   0   0.231   6.0631  26.1163   7.8341
 R47  H29  H   HCH2   0   0.227   7.5663  26.9910   7.8316
 R47  H34  H   HNH2   0   0.401   4.3551  31.6000   6.0750
 R47  H35  H   HNH2   0   0.409   5.9313  30.9238   5.9244
 R47  H1   H   HCR6   0   0.283   2.3646  27.1813   7.7651
 R47  CL1  CL  CL     0  -0.130   0.3311  28.4539   9.2549
 R47  H2   H   HCR6   0   0.279  -0.6191  26.1674  10.6672

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
 R47  BR1  C22  single    1.891  0.020  1.891
 R47  C22  C21  aromatic  1.387  0.020  1.387
 R47  C22  C23  aromatic  1.387  0.020  1.387
 R47  C21  C20  aromatic  1.388  0.020  1.388
 R47  C23  C24  aromatic  1.389  0.020  1.389
 R47  C20  C19  aromatic  1.393  0.020  1.393
 R47  C24  C19  aromatic  1.392  0.020  1.392
 R47  C19  P1   single    1.839  0.020  1.839
 R47  O3   P1   deloc     1.512  0.020  1.512
 R47  P1   O2   deloc     1.513  0.020  1.513
 R47  P1   C18  single    1.847  0.020  1.847
 R47  O5   C29  deloc     1.247  0.020  1.247
 R47  C18  C17  single    1.533  0.020  1.533
 R47  C29  O6   deloc     1.248  0.020  1.248
 R47  C29  C28  single    1.544  0.020  1.544
 R47  C28  C27  single    1.519  0.020  1.519
 R47  C17  C16  single    1.530  0.020  1.530
 R47  C17  C25  single    1.522  0.020  1.522
 R47  C16  C15  single    1.485  0.020  1.485
 R47  N2   C25  single    1.345  0.020  1.345
 R47  N2   C26  single    1.442  0.020  1.442
 R47  C27  C26  single    1.532  0.020  1.532
 R47  C25  O4   double    1.222  0.020  1.222
 R47  C15  C14  aromatic  1.354  0.020  1.354
 R47  C15  O1   aromatic  1.336  0.020  1.336
 R47  C14  C13  aromatic  1.419  0.020  1.419
 R47  C26  C30  single    1.526  0.020  1.526
 R47  C11  C10  aromatic  1.383  0.020  1.383
 R47  C11  C12  aromatic  1.393  0.020  1.393
 R47  O1   N1   aromatic  1.361  0.020  1.361
 R47  C13  N1   aromatic  1.306  0.020  1.306
 R47  C13  C12  single    1.464  0.020  1.464
 R47  C10  C7   aromatic  1.394  0.020  1.394
 R47  C12  C9   aromatic  1.395  0.020  1.395
 R47  C30  O7   double    1.222  0.020  1.222
 R47  C30  N3   single    1.344  0.020  1.344
 R47  CL1  C1   single    1.735  0.020  1.735
 R47  C2   C1   aromatic  1.384  0.020  1.384
 R47  C2   C6   aromatic  1.395  0.020  1.395
 R47  C7   C6   single    1.475  0.020  1.475
 R47  C7   C8   aromatic  1.396  0.020  1.396
 R47  C9   C8   aromatic  1.383  0.020  1.383
 R47  N3   C31  single    1.445  0.020  1.445
 R47  C1   C3   aromatic  1.386  0.020  1.386
 R47  C6   C5   aromatic  1.394  0.020  1.394
 R47  N4   C35  single    1.337  0.020  1.337
 R47  C3   C4   aromatic  1.388  0.020  1.388
 R47  C5   C4   aromatic  1.386  0.020  1.386
 R47  C35  C31  single    1.527  0.020  1.527
 R47  C35  O10  double    1.224  0.020  1.224
 R47  C31  C32  single    1.530  0.020  1.530
 R47  C32  C33  single    1.522  0.020  1.522
 R47  C33  C34  single    1.542  0.020  1.542
 R47  C34  O8   deloc     1.247  0.020  1.247
 R47  C34  O9   deloc     1.248  0.020  1.248
 R47  C17  H10  single    0.970  0.020  1.090
 R47  C16  H8   single    0.970  0.020  1.090
 R47  C16  H9   single    0.970  0.020  1.090
 R47  C14  H7   single    0.930  0.020  1.080
 R47  C11  H17  single    0.930  0.020  1.080
 R47  C10  H18  single    0.930  0.020  1.080
 R47  C8   H5   single    0.930  0.020  1.080
 R47  C9   H6   single    0.930  0.020  1.080
 R47  C2   H1   single    0.930  0.020  1.080
 R47  C3   H2   single    0.930  0.020  1.080
 R47  C4   H3   single    0.930  0.020  1.080
 R47  C5   H4   single    0.930  0.020  1.080
 R47  C18  H12  single    0.970  0.020  1.090
 R47  C18  H11  single    0.970  0.020  1.090
 R47  C20  H13  single    0.930  0.020  1.080
 R47  C21  H14  single    0.930  0.020  1.080
 R47  C23  H15  single    0.930  0.020  1.080
 R47  C24  H16  single    0.930  0.020  1.080
 R47  N2   H24  single    0.860  0.020  1.020
 R47  C26  H19  single    0.970  0.020  1.090
 R47  C27  H20  single    0.970  0.020  1.090
 R47  C27  H21  single    0.970  0.020  1.090
 R47  C28  H23  single    0.970  0.020  1.090
 R47  C28  H22  single    0.970  0.020  1.090
 R47  N3   H25  single    0.860  0.020  1.020
 R47  C31  H26  single    0.970  0.020  1.090
 R47  C32  H27  single    0.970  0.020  1.090
 R47  C32  H28  single    0.970  0.020  1.090
 R47  C33  H30  single    0.970  0.020  1.090
 R47  C33  H29  single    0.970  0.020  1.090
 R47  N4   H34  single    0.860  0.020  1.020
 R47  N4   H35  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
 R47  C13  N1   O1   106.25  3.000
 R47  C15  O1   N1   110.11  3.000
 R47  N2   C25  C17  114.68  3.000
 R47  N2   C25  O4   123.69  3.000
 R47  C17  C25  O4   121.63  3.000
 R47  H10  C17  C18  107.86  3.000
 R47  H10  C17  C16  108.74  3.000
 R47  C18  C17  C16  112.13  3.000
 R47  H10  C17  C25  109.22  3.000
 R47  C16  C17  C25  109.55  3.000
 R47  C18  C17  C25  109.29  3.000
 R47  H9   C16  H8   106.28  3.000
 R47  H9   C16  C15  109.47  3.000
 R47  H8   C16  C15  110.04  3.000
 R47  H9   C16  C17  109.99  3.000
 R47  H8   C16  C17  109.27  3.000
 R47  C15  C16  C17  111.65  3.000
 R47  H7   C14  C15  127.65  3.000
 R47  H7   C14  C13  128.34  3.000
 R47  C15  C14  C13  103.99  3.000
 R47  C12  C13  C14  127.41  3.000
 R47  C12  C13  N1   121.77  3.000
 R47  C14  C13  N1   110.74  3.000
 R47  C9   C12  C11  118.61  3.000
 R47  C9   C12  C13  121.47  3.000
 R47  C11  C12  C13  119.84  3.000
 R47  H17  C11  C10  118.58  3.000
 R47  H17  C11  C12  120.69  3.000
 R47  C10  C11  C12  120.73  3.000
 R47  H18  C10  C7   120.11  3.000
 R47  H18  C10  C11  119.04  3.000
 R47  C7   C10  C11  120.86  3.000
 R47  C6   C7   C8   121.08  3.000
 R47  C8   C7   C10  118.29  3.000
 R47  C6   C7   C10  120.62  3.000
 R47  H5   C8   C9   119.01  3.000
 R47  H5   C8   C7   120.01  3.000
 R47  C9   C8   C7   120.93  3.000
 R47  H6   C9   C8   119.33  3.000
 R47  H6   C9   C12  120.10  3.000
 R47  C8   C9   C12  120.54  3.000
 R47  C14  C15  C16  132.73  3.000
 R47  C14  C15  O1   108.90  3.000
 R47  C16  C15  O1   118.35  3.000
 R47  C3   C1   C2   121.65  3.000
 R47  C3   C1   CL1  119.38  3.000
 R47  C2   C1   CL1  118.97  3.000
 R47  H1   C2   C6   120.50  3.000
 R47  H1   C2   C1   119.86  3.000
 R47  C6   C2   C1   119.62  3.000
 R47  H2   C3   C4   120.74  3.000
 R47  H2   C3   C1   120.77  3.000
 R47  C4   C3   C1   118.49  3.000
 R47  H3   C4   C5   119.88  3.000
 R47  H3   C4   C3   119.39  3.000
 R47  C5   C4   C3   120.73  3.000
 R47  H4   C5   C6   119.97  3.000
 R47  H4   C5   C4   119.57  3.000
 R47  C6   C5   C4   120.44  3.000
 R47  C5   C6   C2   119.07  3.000
 R47  C5   C6   C7   121.16  3.000
 R47  C2   C6   C7   119.77  3.000
 R47  H11  C18  H12  106.77  3.000
 R47  H11  C18  P1   107.26  3.000
 R47  H12  C18  P1   110.16  3.000
 R47  H11  C18  C17  109.06  3.000
 R47  H12  C18  C17  110.24  3.000
 R47  P1   C18  C17  113.10  3.000
 R47  C19  P1   O3   108.44  3.000
 R47  O3   P1   O2   120.43  3.000
 R47  C19  P1   O2   108.15  3.000
 R47  O2   P1   C18  110.05  3.000
 R47  O3   P1   C18  107.73  3.000
 R47  C19  P1   C18  100.14  3.000
 R47  C24  C19  C20  118.36  3.000
 R47  C24  C19  P1   120.91  3.000
 R47  C20  C19  P1   120.73  3.000
 R47  H13  C20  C21  118.72  3.000
 R47  H13  C20  C19  119.93  3.000
 R47  C21  C20  C19  121.34  3.000
 R47  H14  C21  C22  121.03  3.000
 R47  H14  C21  C20  120.09  3.000
 R47  C22  C21  C20  118.88  3.000
 R47  C23  C22  BR1  119.47  3.000
 R47  C23  C22  C21  121.20  3.000
 R47  BR1  C22  C21  119.32  3.000
 R47  H15  C23  C24  120.09  3.000
 R47  H15  C23  C22  121.04  3.000
 R47  C24  C23  C22  118.87  3.000
 R47  H16  C24  C23  118.69  3.000
 R47  H16  C24  C19  119.96  3.000
 R47  C23  C24  C19  121.35  3.000
 R47  H24  N2   C26  116.85  3.000
 R47  H24  N2   C25  118.33  3.000
 R47  C26  N2   C25  124.51  3.000
 R47  H19  C26  C27  109.29  3.000
 R47  H19  C26  C30  110.17  3.000
 R47  C27  C26  C30  109.58  3.000
 R47  H19  C26  N2   107.24  3.000
 R47  C30  C26  N2   108.47  3.000
 R47  C27  C26  N2   112.07  3.000
 R47  N3   C30  O7   122.81  3.000
 R47  N3   C30  C26  115.71  3.000
 R47  O7   C30  C26  121.45  3.000
 R47  H21  C27  H20  106.36  3.000
 R47  H21  C27  C28  110.42  3.000
 R47  H20  C27  C28  109.98  3.000
 R47  H21  C27  C26  109.22  3.000
 R47  H20  C27  C26  108.17  3.000
 R47  C28  C27  C26  112.48  3.000
 R47  H22  C28  H23  105.18  3.000
 R47  H22  C28  C29  108.91  3.000
 R47  H23  C28  C29  107.62  3.000
 R47  H22  C28  C27  109.77  3.000
 R47  H23  C28  C27  109.47  3.000
 R47  C29  C28  C27  115.38  3.000
 R47  O6   C29  O5   126.75  3.000
 R47  O6   C29  C28  115.59  3.000
 R47  O5   C29  C28  117.65  3.000
 R47  H25  N3   C31  118.39  3.000
 R47  H25  N3   C30  119.05  3.000
 R47  C31  N3   C30  122.30  3.000
 R47  H26  C31  C32  108.09  3.000
 R47  H26  C31  C35  105.62  3.000
 R47  C32  C31  C35  110.23  3.000
 R47  H26  C31  N3   108.64  3.000
 R47  C32  C31  N3   110.34  3.000
 R47  C35  C31  N3   113.67  3.000
 R47  N4   C35  O10  123.44  3.000
 R47  O10  C35  C31  119.93  3.000
 R47  N4   C35  C31  116.60  3.000
 R47  H28  C32  H27  106.39  3.000
 R47  H28  C32  C33  109.61  3.000
 R47  H27  C32  C33  111.04  3.000
 R47  H28  C32  C31  107.78  3.000
 R47  H27  C32  C31  109.53  3.000
 R47  C33  C32  C31  112.26  3.000
 R47  H29  C33  H30  105.15  3.000
 R47  H29  C33  C34  107.52  3.000
 R47  H30  C33  C34  108.87  3.000
 R47  H29  C33  C32  110.35  3.000
 R47  H30  C33  C32  109.38  3.000
 R47  C34  C33  C32  115.09  3.000
 R47  O9   C34  O8   126.75  3.000
 R47  O9   C34  C33  115.83  3.000
 R47  O8   C34  C33  117.41  3.000
 R47  H35  N4   H34  117.61  3.000
 R47  H35  N4   C35  122.09  3.000
 R47  H34  N4   C35  120.30  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
 R47  CONST_01  C14  C15  O1   N1      0.00   0.0  0
 R47  CONST_02  C15  C14  C13  N1      0.00   0.0  0
 R47  CONST_03  C11  C12  C13  N1    180.00   0.0  0
 R47  CONST_04  C9   C12  C13  N1      0.00   0.0  0
 R47  CONST_05  C13  C14  C15  O1      0.00   0.0  0
 R47  CONST_06  C14  C13  N1   O1      0.00   0.0  0
 R47  CONST_07  C12  C13  N1   O1    180.00   0.0  0
 R47  CONST_08  C11  C12  C13  C14     0.00   0.0  0
 R47  CONST_09  C9   C12  C13  C14   180.00   0.0  0
 R47  CONST_10  C15  O1   N1   C13     0.00   0.0  0
 R47  CONST_11  C10  C11  C12  C13   180.00   0.0  0
 R47  CONST_12  C8   C9   C12  C13   180.00   0.0  0
 R47  CONST_13  C7   C10  C11  C12     0.00   0.0  0
 R47  CONST_14  C15  C14  C13  C12   180.00   0.0  0
 R47  CONST_15  C7   C8   C9   C12     0.00   0.0  0
 R47  CONST_16  C6   C7   C10  C11   180.00   0.0  0
 R47  CONST_17  C8   C7   C10  C11     0.00   0.0  0
 R47  CONST_18  C8   C9   C12  C11     0.00   0.0  0
 R47  CONST_19  C9   C12  C11  C10     0.00   0.0  0
 R47  CONST_22  C9   C8   C7   C10     0.00   0.0  0
 R47  CONST_23  C1   C2   C6   C7    180.00   0.0  0
 R47  CONST_24  C4   C5   C6   C7    180.00   0.0  0
 R47  CONST_27  C6   C7   C8   C9    180.00   0.0  0
 R47  CONST_28  C5   C6   C2   C1      0.00   0.0  0
 R47  CONST_29  C5   C4   C3   C1      0.00   0.0  0
 R47  CONST_30  C4   C3   C1   C2      0.00   0.0  0
 R47  CONST_31  C4   C5   C6   C2      0.00   0.0  0
 R47  CONST_32  C6   C2   C1   C3      0.00   0.0  0
 R47  CONST_33  C6   C5   C4   C3      0.00   0.0  0
 R47  CONST_34  C22  C21  C20  C19     0.00   0.0  0
 R47  CONST_35  C22  C23  C24  C19     0.00   0.0  0
 R47  CONST_36  C23  C22  C21  C20     0.00   0.0  0
 R47  CONST_37  C23  C24  C19  C20     0.00   0.0  0
 R47  CONST_38  C24  C23  C22  C21     0.00   0.0  0
 R47  CONST_39  C24  C19  C20  C21     0.00   0.0  0
 R47  CONST_40  C16  C15  O1   N1    180.00   0.0  0
 R47  CONST_41  C13  C14  C15  C16   180.00   0.0  0
 R47  CONST_42  C6   C2   C1   CL1   180.00   0.0  0
 R47  CONST_43  C4   C3   C1   CL1   180.00   0.0  0
 R47  CONST_44  C21  C20  C19  P1    180.00   0.0  0
 R47  CONST_45  C23  C24  C19  P1    180.00   0.0  0
 R47  CONST_46  BR1  C22  C21  C20   180.00   0.0  0
 R47  CONST_47  C24  C23  C22  BR1   180.00   0.0  0
 R47  CONST_48  H7   C14  C13  N1    180.00   0.0  0
 R47  CONST_49  H17  C11  C12  C13     0.00   0.0  0
 R47  CONST_50  H6   C9   C12  C13     0.00   0.0  0
 R47  CONST_51  H18  C10  C11  C12   180.00   0.0  0
 R47  CONST_52  H5   C8   C9   C12   180.00   0.0  0
 R47  CONST_53  H1   C2   C6   C7      0.00   0.0  0
 R47  CONST_54  H4   C5   C6   C7      0.00   0.0  0
 R47  CONST_55  H3   C4   C3   C1    180.00   0.0  0
 R47  CONST_56  H2   C3   C1   C2    180.00   0.0  0
 R47  CONST_57  H14  C21  C20  C19   180.00   0.0  0
 R47  CONST_58  H15  C23  C24  C19   180.00   0.0  0
 R47  CONST_59  H16  C24  C19  C20   180.00   0.0  0
 R47  CONST_60  H13  C20  C21  C22   180.00   0.0  0
 R47  CONST_61  C26  N2   C25  O4      0.00   0.0  0
 R47  CONST_62  C26  N2   C25  C17   180.00   0.0  0
 R47  CONST_63  C31  N3   C30  C26   180.00   0.0  0
 R47  CONST_64  C31  N3   C30  O7      0.00   0.0  0
 R47  CONST_65  H24  N2   C25  O4    180.00   0.0  0
 R47  CONST_66  H25  N3   C30  C26     0.00   0.0  0
 R47  CONST_67  H34  N4   C35  C31   180.00   0.0  0
 R47  CONST_68  H35  N4   C35  C31     0.00   0.0  0
 R47  Var_01    C17  C16  C15  O1   -154.64  30.0  1
 R47  Var_02    C20  C19  P1   C18   -88.13  30.0  2
 R47  Var_03    C19  P1   C18  C17   172.39  30.0  2
 R47  Var_04    C29  C28  C27  C26   179.64  30.0  2
 R47  Var_05    O5   C29  C28  C27   -12.71  30.0  2
 R47  Var_06    C34  C33  C32  C31  -173.25  30.0  3
 R47  Var_07    O8   C34  C33  C32   -18.68  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
 R47  chir_01  C17  C18  C16  C25  negativ
 R47  chir_03  C26  N2   C27  C30  negativ
 R47  chir_04  C31  N3   C35  C32  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
 R47  plan-1  N1   0.020
 R47  plan-1  O1   0.020
 R47  plan-1  C16  0.020
 R47  plan-1  C14  0.020
 R47  plan-1  C13  0.020
 R47  plan-1  C12  0.020
 R47  plan-1  C15  0.020
 R47  plan-1  H7   0.020
 R47  plan-2  C28  0.020
 R47  plan-2  C29  0.020
 R47  plan-2  O5   0.020
 R47  plan-2  O6   0.020
 R47  plan-3  C33  0.020
 R47  plan-3  C34  0.020
 R47  plan-3  O8   0.020
 R47  plan-3  O9   0.020
 R47  plan-4  C13  0.020
 R47  plan-4  C12  0.020
 R47  plan-4  C11  0.020
 R47  plan-4  C10  0.020
 R47  plan-4  C7   0.020
 R47  plan-4  C8   0.020
 R47  plan-4  C9   0.020
 R47  plan-4  C6   0.020
 R47  plan-4  H17  0.020
 R47  plan-4  H18  0.020
 R47  plan-4  H5   0.020
 R47  plan-4  H6   0.020
 R47  plan-5  C7   0.020
 R47  plan-5  C1   0.020
 R47  plan-5  C2   0.020
 R47  plan-5  C3   0.020
 R47  plan-5  C4   0.020
 R47  plan-5  C5   0.020
 R47  plan-5  C6   0.020
 R47  plan-5  H3   0.020
 R47  plan-5  H4   0.020
 R47  plan-5  H1   0.020
 R47  plan-5  CL1  0.020
 R47  plan-5  H2   0.020
 R47  plan-6  P1   0.020
 R47  plan-6  C19  0.020
 R47  plan-6  C20  0.020
 R47  plan-6  C21  0.020
 R47  plan-6  C22  0.020
 R47  plan-6  BR1  0.020
 R47  plan-6  C23  0.020
 R47  plan-6  C24  0.020
 R47  plan-6  H13  0.020
 R47  plan-6  H14  0.020
 R47  plan-6  H15  0.020
 R47  plan-6  H16  0.020
 R47  plan-7  O4   0.020
 R47  plan-7  C25  0.020
 R47  plan-7  C17  0.020
 R47  plan-7  N2   0.020
 R47  plan-7  C26  0.020
 R47  plan-7  H24  0.020
 R47  plan-8  C26  0.020
 R47  plan-8  C30  0.020
 R47  plan-8  O7   0.020
 R47  plan-8  N3   0.020
 R47  plan-8  C31  0.020
 R47  plan-8  H25  0.020
 R47  plan-9  C31  0.020
 R47  plan-9  C35  0.020
 R47  plan-9  O10  0.020
 R47  plan-9  N4   0.020
 R47  plan-9  H34  0.020
 R47  plan-9  H35  0.020

