# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 20:55:05 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O
#
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
 R4B  R4B  N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide  peptide  74  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R4B
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
 R4B  O4   O   O      0  -0.493   -1.6837   0.9534  -2.5386
 R4B  N1   N   N      0  -0.183    2.2487  -1.6962  -2.5974
 R4B  O1   O   O      0  -0.339    0.9403  -1.9718  -2.8424
 R4B  C25  C   C      0   0.582   -1.7041   0.5831  -1.3728
 R4B  C17  C   CH1    0  -0.415   -2.0540  -0.8483  -0.9920
 R4B  C16  C   CH2    0  -0.531   -1.2789  -1.8095  -1.8942
 R4B  C14  C   CR15   0  -0.538    0.9901  -1.0545  -0.8553
 R4B  C13  C   CR5    0   0.263    2.2920  -1.1467  -1.4139
 R4B  C12  C   CR6    0   0.056    3.5593  -0.7042  -0.8287
 R4B  C11  C   CR16   0  -0.305    3.5656   0.0738   0.3264
 R4B  C10  C   CR16   0  -0.289    4.7572   0.5075   0.8819
 R4B  C7   C   CR6    0   0.085    5.9800   0.1785   0.2985
 R4B  C8   C   CR16   0  -0.290    5.9692  -0.6022  -0.8593
 R4B  C9   C   CR16   0  -0.269    4.7808  -1.0380  -1.4147
 R4B  C15  C   CR5    0   0.464    0.1870  -1.5879  -1.8074
 R4B  C1   C   C      0  -0.022    9.5008   1.4472   0.6275
 R4B  C2   C   C1     0  -0.270    8.3113   1.0180   0.0642
 R4B  C3   C   C1     0  -0.225    9.6713   1.5170   2.0011
 R4B  C4   C   C1     0  -0.245    8.6141   1.1424   2.8182
 R4B  C5   C   C1     0  -0.301    7.4158   0.7098   2.2724
 R4B  C6   C   C      0   0.087    7.2505   0.6417   0.8887
 R4B  C18  C   CH2    0  -0.708   -3.5701  -1.0476  -1.0967
 R4B  P1   P   P      0   1.180   -4.1368  -2.6309  -0.3374
 R4B  O2   O   OP    -1  -0.797   -3.6915  -2.6322   1.1079
 R4B  O3   O   O      0  -0.793   -3.7849  -3.7930  -1.2407
 R4B  C19  C   CR6    0  -0.196   -5.9582  -2.4127  -0.3872
 R4B  C20  C   CR16   0  -0.288   -6.6932  -2.8353  -1.4915
 R4B  C21  C   CR16   0  -0.211   -8.0703  -2.6684  -1.5475
 R4B  C22  C   CR6    0  -0.123   -8.7165  -2.0720  -0.4748
 R4B  BR1  BR  BR     0  -0.053  -10.5918  -1.8410  -0.5338
 R4B  C23  C   CR16   0  -0.211   -8.0132  -1.6445   0.6419
 R4B  C24  C   CR16   0  -0.290   -6.6365  -1.8206   0.6747
 R4B  N2   N   NH1    0  -0.634   -1.4247   1.3904  -0.3393
 R4B  C26  C   CH1    0  -0.202   -1.0021   2.7601  -0.4847
 R4B  C30  C   C      0   0.562   -0.0676   3.0875   0.6771
 R4B  O7   O   O      0  -0.492   -0.1461   2.4979   1.7461
 R4B  C27  C   CH3    0  -0.647   -2.1775   3.7382  -0.4991
 R4B  N3   N   NH1    0  -0.640    0.7884   4.0865   0.4423
 R4B  C31  C   CH1    0  -0.193    1.6990   4.5966   1.4388
 R4B  C35  C   C      0   0.519    2.1034   6.0099   1.0284
 R4B  O10  O   O      0  -0.483    2.0400   6.3788  -0.1353
 R4B  C32  C   CH3    0  -0.656    2.9491   3.7246   1.5831
 R4B  N4   N   NH2    0  -0.796    2.5627   6.7688   2.0263
 R4B  H1   H   HCH1   0   0.263   -1.7613  -1.0272   0.0477
 R4B  H2   H   HCH2   0   0.295   -1.5146  -2.8387  -1.6159
 R4B  H3   H   HCH2   0   0.266   -1.6037  -1.6888  -2.9298
 R4B  H4   H   HCR5   0   0.274    0.7023  -0.6610   0.1044
 R4B  H5   H   HCR6   0   0.247    2.6333   0.3590   0.7972
 R4B  H6   H   HCR6   0   0.260    4.7278   1.1287   1.7683
 R4B  H7   H   HCR6   0   0.263    6.9025  -0.8946  -1.3231
 R4B  H8   H   HCR6   0   0.261    4.8061  -1.6528  -2.3046
 R4B  H11  H   H      0   0.272    8.7331   1.1833   3.8927
 R4B  H12  H   H      0   0.264    6.6127   0.4028   2.9297
 R4B  H13  H   HCH2   0   0.262   -4.0746  -0.2333  -0.5678
 R4B  H14  H   HCH2   0   0.253   -3.8891  -0.9896  -2.1413
 R4B  H16  H   HCR6   0   0.261   -6.1908  -3.3074  -2.3263
 R4B  H17  H   HCR6   0   0.276   -8.6217  -3.0060  -2.4151
 R4B  H18  H   HCR6   0   0.276   -8.5203  -1.1843   1.4794
 R4B  H19  H   HCR6   0   0.261   -6.0899  -1.4914   1.5494
 R4B  H20  H   HNH1   0   0.398   -1.4727   1.0279   0.6013
 R4B  H21  H   HCH1   0   0.277   -0.4545   2.8507  -1.4252
 R4B  H22  H   HCH3   0   0.238   -1.8303   4.7648  -0.6156
 R4B  H23  H   HCH3   0   0.251   -2.8406   3.5122  -1.3329
 R4B  H24  H   HCH3   0   0.237   -2.7521   3.6713   0.4250
 R4B  H25  H   HNH1   0   0.403    0.8423   4.4994  -0.4779
 R4B  H26  H   HCH1   0   0.281    1.1819   4.6372   2.4004
 R4B  H27  H   HCH3   0   0.239    3.4999   3.6767   0.6435
 R4B  H28  H   HCH3   0   0.244    3.6131   4.1175   2.3521
 R4B  H29  H   HCH3   0   0.250    2.6660   2.7135   1.8712
 R4B  H30  H   HNH2   0   0.414    2.5785   6.4466   2.9790
 R4B  H31  H   HNH2   0   0.408    2.9217   7.6920   1.8434
 R4B  H9   H   H      0   0.280    8.2023   0.9954  -1.0123
 R4B  CL1  CL  CL     0  -0.127   10.8034   1.9186  -0.4156
 R4B  H10  H   H      0   0.282   10.6060   1.8553   2.4263

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
 R4B  C32  C31  single    1.531  0.020  1.531
 R4B  O10  C35  double    1.222  0.020  1.222
 R4B  C31  C35  single    1.526  0.020  1.526
 R4B  C31  N3   single    1.443  0.020  1.443
 R4B  C35  N4   single    1.335  0.020  1.335
 R4B  CL1  C1   single    1.734  0.020  1.734
 R4B  C1   C3   aromatic  1.386  0.020  1.386
 R4B  C1   C2   aromatic  1.384  0.020  1.384
 R4B  C3   C4   aromatic  1.388  0.020  1.388
 R4B  N3   C30  single    1.336  0.020  1.336
 R4B  C2   C6   aromatic  1.395  0.020  1.395
 R4B  C10  C11  aromatic  1.384  0.020  1.384
 R4B  C10  C7   aromatic  1.394  0.020  1.394
 R4B  C4   C5   aromatic  1.386  0.020  1.386
 R4B  C6   C5   aromatic  1.395  0.020  1.395
 R4B  C6   C7   single    1.475  0.020  1.475
 R4B  C11  C12  aromatic  1.393  0.020  1.393
 R4B  C7   C8   aromatic  1.396  0.020  1.396
 R4B  O7   C30  double    1.223  0.020  1.223
 R4B  C30  C26  single    1.526  0.020  1.526
 R4B  C12  C13  single    1.464  0.020  1.464
 R4B  C12  C9   aromatic  1.395  0.020  1.395
 R4B  N1   C13  aromatic  1.306  0.020  1.306
 R4B  N1   O1   aromatic  1.359  0.020  1.359
 R4B  C8   C9   aromatic  1.382  0.020  1.382
 R4B  C13  C14  aromatic  1.420  0.020  1.420
 R4B  O1   C15  aromatic  1.336  0.020  1.336
 R4B  C26  C27  single    1.529  0.020  1.529
 R4B  C26  N2   single    1.441  0.020  1.441
 R4B  O4   C25  double    1.223  0.020  1.223
 R4B  C14  C15  aromatic  1.355  0.020  1.355
 R4B  C15  C16  single    1.485  0.020  1.485
 R4B  N2   C25  single    1.341  0.020  1.341
 R4B  C25  C17  single    1.522  0.020  1.522
 R4B  C16  C17  single    1.529  0.020  1.529
 R4B  C17  C18  single    1.533  0.020  1.533
 R4B  C18  P1   single    1.845  0.020  1.845
 R4B  P1   O3   deloc     1.513  0.020  1.513
 R4B  P1   O2   deloc     1.512  0.020  1.512
 R4B  P1   C19  single    1.835  0.020  1.835
 R4B  C24  C19  aromatic  1.392  0.020  1.392
 R4B  C24  C23  aromatic  1.388  0.020  1.388
 R4B  C19  C20  aromatic  1.392  0.020  1.392
 R4B  C23  C22  aromatic  1.387  0.020  1.387
 R4B  C20  C21  aromatic  1.388  0.020  1.388
 R4B  C22  C21  aromatic  1.387  0.020  1.387
 R4B  C22  BR1  single    1.890  0.020  1.890
 R4B  C17  H1   single    0.970  0.020  1.090
 R4B  C16  H2   single    0.970  0.020  1.090
 R4B  C16  H3   single    0.970  0.020  1.090
 R4B  C14  H4   single    0.930  0.020  1.080
 R4B  C11  H5   single    0.930  0.020  1.080
 R4B  C10  H6   single    0.930  0.020  1.080
 R4B  C8   H7   single    0.930  0.020  1.080
 R4B  C9   H8   single    0.930  0.020  1.080
 R4B  C2   H9   single    0.930  0.020  1.080
 R4B  C3   H10  single    0.930  0.020  1.080
 R4B  C4   H11  single    0.930  0.020  1.080
 R4B  C5   H12  single    0.930  0.020  1.080
 R4B  C18  H13  single    0.970  0.020  1.090
 R4B  C18  H14  single    0.970  0.020  1.090
 R4B  C20  H16  single    0.930  0.020  1.080
 R4B  C21  H17  single    0.930  0.020  1.080
 R4B  C23  H18  single    0.930  0.020  1.080
 R4B  C24  H19  single    0.930  0.020  1.080
 R4B  N2   H20  single    0.860  0.020  1.020
 R4B  C26  H21  single    0.970  0.020  1.090
 R4B  C27  H22  single    0.970  0.020  1.090
 R4B  C27  H23  single    0.970  0.020  1.090
 R4B  C27  H24  single    0.970  0.020  1.090
 R4B  N3   H25  single    0.860  0.020  1.020
 R4B  C31  H26  single    0.970  0.020  1.090
 R4B  C32  H27  single    0.970  0.020  1.090
 R4B  C32  H28  single    0.970  0.020  1.090
 R4B  C32  H29  single    0.970  0.020  1.090
 R4B  N4   H30  single    0.860  0.020  1.020
 R4B  N4   H31  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
 R4B  C13  N1   O1   106.29  3.000
 R4B  C15  O1   N1   110.17  3.000
 R4B  N2   C25  C17  114.92  3.000
 R4B  C17  C25  O4   121.80  3.000
 R4B  N2   C25  O4   123.28  3.000
 R4B  H1   C17  C18  107.94  3.000
 R4B  H1   C17  C16  108.79  3.000
 R4B  C18  C17  C16  112.29  3.000
 R4B  H1   C17  C25  109.26  3.000
 R4B  C18  C17  C25  109.42  3.000
 R4B  C16  C17  C25  109.09  3.000
 R4B  H3   C16  H2   106.35  3.000
 R4B  H3   C16  C15  109.42  3.000
 R4B  H2   C16  C15  109.80  3.000
 R4B  H3   C16  C17  109.83  3.000
 R4B  H2   C16  C17  109.43  3.000
 R4B  C15  C16  C17  111.85  3.000
 R4B  H4   C14  C15  127.73  3.000
 R4B  H4   C14  C13  128.29  3.000
 R4B  C15  C14  C13  103.97  3.000
 R4B  C12  C13  C14  128.09  3.000
 R4B  C14  C13  N1   110.71  3.000
 R4B  C12  C13  N1   121.20  3.000
 R4B  C9   C12  C11  118.56  3.000
 R4B  C9   C12  C13  121.17  3.000
 R4B  C11  C12  C13  120.27  3.000
 R4B  H5   C11  C10  118.96  3.000
 R4B  H5   C11  C12  120.26  3.000
 R4B  C10  C11  C12  120.77  3.000
 R4B  H6   C10  C7   120.12  3.000
 R4B  H6   C10  C11  119.00  3.000
 R4B  C7   C10  C11  120.87  3.000
 R4B  C6   C7   C8   120.92  3.000
 R4B  C8   C7   C10  118.17  3.000
 R4B  C6   C7   C10  120.92  3.000
 R4B  H7   C8   C9   118.94  3.000
 R4B  H7   C8   C7   119.97  3.000
 R4B  C9   C8   C7   121.07  3.000
 R4B  H8   C9   C8   119.31  3.000
 R4B  H8   C9   C12  120.12  3.000
 R4B  C8   C9   C12  120.56  3.000
 R4B  C14  C15  C16  133.22  3.000
 R4B  C16  C15  O1   117.93  3.000
 R4B  C14  C15  O1   108.86  3.000
 R4B  C3   C1   C2   121.64  3.000
 R4B  C2   C1   CL1  119.01  3.000
 R4B  C3   C1   CL1  119.35  3.000
 R4B  H9   C2   C6   120.37  3.000
 R4B  H9   C2   C1   119.85  3.000
 R4B  C6   C2   C1   119.77  3.000
 R4B  H10  C3   C4   120.76  3.000
 R4B  H10  C3   C1   120.79  3.000
 R4B  C4   C3   C1   118.45  3.000
 R4B  H11  C4   C5   119.87  3.000
 R4B  H11  C4   C3   119.40  3.000
 R4B  C5   C4   C3   120.73  3.000
 R4B  H12  C5   C6   120.03  3.000
 R4B  H12  C5   C4   119.40  3.000
 R4B  C6   C5   C4   120.55  3.000
 R4B  C5   C6   C2   118.87  3.000
 R4B  C5   C6   C7   120.93  3.000
 R4B  C2   C6   C7   120.20  3.000
 R4B  H14  C18  H13  106.72  3.000
 R4B  H14  C18  P1   110.42  3.000
 R4B  H13  C18  P1   107.34  3.000
 R4B  H14  C18  C17  110.30  3.000
 R4B  H13  C18  C17  109.05  3.000
 R4B  P1   C18  C17  112.78  3.000
 R4B  C19  P1   O3   107.81  3.000
 R4B  C19  P1   O2   108.56  3.000
 R4B  O3   P1   O2   120.08  3.000
 R4B  C19  P1   C18  101.05  3.000
 R4B  O2   P1   C18  107.68  3.000
 R4B  O3   P1   C18  109.99  3.000
 R4B  C24  C19  C20  118.49  3.000
 R4B  C20  C19  P1   120.62  3.000
 R4B  C24  C19  P1   120.89  3.000
 R4B  H16  C20  C21  118.79  3.000
 R4B  H16  C20  C19  119.94  3.000
 R4B  C21  C20  C19  121.27  3.000
 R4B  H17  C21  C22  121.12  3.000
 R4B  H17  C21  C20  120.03  3.000
 R4B  C22  C21  C20  118.86  3.000
 R4B  C23  C22  BR1  119.37  3.000
 R4B  BR1  C22  C21  119.38  3.000
 R4B  C23  C22  C21  121.25  3.000
 R4B  H18  C23  C24  120.04  3.000
 R4B  H18  C23  C22  121.10  3.000
 R4B  C24  C23  C22  118.86  3.000
 R4B  H19  C24  C23  118.76  3.000
 R4B  H19  C24  C19  119.97  3.000
 R4B  C23  C24  C19  121.27  3.000
 R4B  H20  N2   C26  116.72  3.000
 R4B  H20  N2   C25  119.48  3.000
 R4B  C26  N2   C25  123.76  3.000
 R4B  H21  C26  C27  108.92  3.000
 R4B  H21  C26  C30  109.31  3.000
 R4B  C27  C26  C30  109.91  3.000
 R4B  H21  C26  N2   108.23  3.000
 R4B  C27  C26  N2   112.56  3.000
 R4B  C30  C26  N2   107.86  3.000
 R4B  N3   C30  O7   123.70  3.000
 R4B  O7   C30  C26  121.49  3.000
 R4B  N3   C30  C26  114.76  3.000
 R4B  H24  C27  H23  108.37  3.000
 R4B  H24  C27  H22  108.44  3.000
 R4B  H23  C27  H22  107.91  3.000
 R4B  H24  C27  C26  110.97  3.000
 R4B  H23  C27  C26  110.03  3.000
 R4B  H22  C27  C26  111.02  3.000
 R4B  H25  N3   C31  116.80  3.000
 R4B  H25  N3   C30  119.99  3.000
 R4B  C31  N3   C30  123.18  3.000
 R4B  H26  C31  C32  108.95  3.000
 R4B  H26  C31  C35  109.12  3.000
 R4B  C32  C31  C35  109.66  3.000
 R4B  H26  C31  N3   108.79  3.000
 R4B  C35  C31  N3   107.99  3.000
 R4B  C32  C31  N3   112.27  3.000
 R4B  N4   C35  O10  123.91  3.000
 R4B  N4   C35  C31  114.62  3.000
 R4B  O10  C35  C31  121.44  3.000
 R4B  H29  C32  H28  107.85  3.000
 R4B  H29  C32  H27  108.58  3.000
 R4B  H28  C32  H27  108.44  3.000
 R4B  H29  C32  C31  109.98  3.000
 R4B  H28  C32  C31  111.03  3.000
 R4B  H27  C32  C31  110.87  3.000
 R4B  H31  N4   H30  117.39  3.000
 R4B  H31  N4   C35  120.52  3.000
 R4B  H30  N4   C35  122.09  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
 R4B  CONST_01  C11  C12  C13  N1    180.00   0.0  0
 R4B  CONST_02  C9   C12  C13  N1      0.00   0.0  0
 R4B  CONST_03  C15  C14  C13  N1      0.00   0.0  0
 R4B  CONST_04  C14  C15  O1   N1      0.00   0.0  0
 R4B  CONST_05  C12  C13  N1   O1    180.00   0.0  0
 R4B  CONST_06  C14  C13  N1   O1      0.00   0.0  0
 R4B  CONST_07  C13  C14  C15  O1      0.00   0.0  0
 R4B  CONST_08  C11  C12  C13  C14     0.00   0.0  0
 R4B  CONST_09  C9   C12  C13  C14   180.00   0.0  0
 R4B  CONST_10  C10  C11  C12  C13   180.00   0.0  0
 R4B  CONST_11  C8   C9   C12  C13   180.00   0.0  0
 R4B  CONST_12  C15  O1   N1   C13     0.00   0.0  0
 R4B  CONST_13  C7   C10  C11  C12     0.00   0.0  0
 R4B  CONST_14  C15  C14  C13  C12   180.00   0.0  0
 R4B  CONST_15  C7   C8   C9   C12     0.00   0.0  0
 R4B  CONST_16  C6   C7   C10  C11   180.00   0.0  0
 R4B  CONST_17  C8   C7   C10  C11     0.00   0.0  0
 R4B  CONST_18  C8   C9   C12  C11     0.00   0.0  0
 R4B  CONST_19  C9   C12  C11  C10     0.00   0.0  0
 R4B  CONST_22  C9   C8   C7   C10     0.00   0.0  0
 R4B  CONST_23  C1   C2   C6   C7    180.00   0.0  0
 R4B  CONST_24  C4   C5   C6   C7    180.00   0.0  0
 R4B  CONST_27  C6   C7   C8   C9    180.00   0.0  0
 R4B  CONST_28  C5   C4   C3   C1      0.00   0.0  0
 R4B  CONST_29  C5   C6   C2   C1      0.00   0.0  0
 R4B  CONST_30  C4   C3   C1   C2      0.00   0.0  0
 R4B  CONST_31  C4   C5   C6   C2      0.00   0.0  0
 R4B  CONST_32  C6   C2   C1   C3      0.00   0.0  0
 R4B  CONST_33  C6   C5   C4   C3      0.00   0.0  0
 R4B  CONST_34  C22  C23  C24  C19     0.00   0.0  0
 R4B  CONST_35  C22  C21  C20  C19     0.00   0.0  0
 R4B  CONST_36  C23  C24  C19  C20     0.00   0.0  0
 R4B  CONST_37  C23  C22  C21  C20     0.00   0.0  0
 R4B  CONST_38  C24  C19  C20  C21     0.00   0.0  0
 R4B  CONST_39  C24  C23  C22  C21     0.00   0.0  0
 R4B  CONST_40  C16  C15  O1   N1    180.00   0.0  0
 R4B  CONST_41  C13  C14  C15  C16   180.00   0.0  0
 R4B  CONST_42  C4   C3   C1   CL1   180.00   0.0  0
 R4B  CONST_43  C6   C2   C1   CL1   180.00   0.0  0
 R4B  CONST_44  C23  C24  C19  P1    180.00   0.0  0
 R4B  CONST_45  C21  C20  C19  P1    180.00   0.0  0
 R4B  CONST_46  BR1  C22  C21  C20   180.00   0.0  0
 R4B  CONST_47  C24  C23  C22  BR1   180.00   0.0  0
 R4B  CONST_48  H4   C14  C13  N1    180.00   0.0  0
 R4B  CONST_49  H5   C11  C12  C13     0.00   0.0  0
 R4B  CONST_50  H8   C9   C12  C13     0.00   0.0  0
 R4B  CONST_51  H6   C10  C11  C12   180.00   0.0  0
 R4B  CONST_52  H7   C8   C9   C12   180.00   0.0  0
 R4B  CONST_53  H9   C2   C6   C7      0.00   0.0  0
 R4B  CONST_54  H12  C5   C6   C7      0.00   0.0  0
 R4B  CONST_55  H11  C4   C3   C1    180.00   0.0  0
 R4B  CONST_56  H10  C3   C1   C2    180.00   0.0  0
 R4B  CONST_57  H18  C23  C24  C19   180.00   0.0  0
 R4B  CONST_58  H17  C21  C20  C19   180.00   0.0  0
 R4B  CONST_59  H19  C24  C19  C20   180.00   0.0  0
 R4B  CONST_60  H16  C20  C21  C22   180.00   0.0  0
 R4B  CONST_61  C26  N2   C25  O4      0.00   0.0  0
 R4B  CONST_62  C26  N2   C25  C17   180.00   0.0  0
 R4B  CONST_63  C31  N3   C30  C26   180.00   0.0  0
 R4B  CONST_64  C31  N3   C30  O7      0.00   0.0  0
 R4B  CONST_65  H20  N2   C25  O4    180.00   0.0  0
 R4B  CONST_66  H25  N3   C30  C26     0.00   0.0  0
 R4B  CONST_67  H30  N4   C35  C31     0.00   0.0  0
 R4B  CONST_68  H31  N4   C35  C31   180.00   0.0  0
 R4B  Var_01    C17  C16  C15  O1   -155.94  30.0  2
 R4B  Var_02    C24  C19  P1   C18   -90.01  30.0  2
 R4B  Var_03    C19  P1   C18  C17   171.09  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
 R4B  chir_01  C17  C25  C16  C18  positiv
 R4B  chir_03  C26  N2   C30  C27  positiv
 R4B  chir_04  C31  N3   C32  C35  negativ

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
 R4B  plan-1  N1   0.020
 R4B  plan-1  O1   0.020
 R4B  plan-1  C16  0.020
 R4B  plan-1  C14  0.020
 R4B  plan-1  C13  0.020
 R4B  plan-1  C12  0.020
 R4B  plan-1  C15  0.020
 R4B  plan-1  H4   0.020
 R4B  plan-2  C13  0.020
 R4B  plan-2  C12  0.020
 R4B  plan-2  C11  0.020
 R4B  plan-2  C10  0.020
 R4B  plan-2  C7   0.020
 R4B  plan-2  C8   0.020
 R4B  plan-2  C9   0.020
 R4B  plan-2  C6   0.020
 R4B  plan-2  H5   0.020
 R4B  plan-2  H6   0.020
 R4B  plan-2  H7   0.020
 R4B  plan-2  H8   0.020
 R4B  plan-3  C7   0.020
 R4B  plan-3  C1   0.020
 R4B  plan-3  C2   0.020
 R4B  plan-3  C3   0.020
 R4B  plan-3  C4   0.020
 R4B  plan-3  C5   0.020
 R4B  plan-3  C6   0.020
 R4B  plan-3  H11  0.020
 R4B  plan-3  H12  0.020
 R4B  plan-3  H9   0.020
 R4B  plan-3  CL1  0.020
 R4B  plan-3  H10  0.020
 R4B  plan-4  P1   0.020
 R4B  plan-4  C19  0.020
 R4B  plan-4  C20  0.020
 R4B  plan-4  C21  0.020
 R4B  plan-4  C22  0.020
 R4B  plan-4  BR1  0.020
 R4B  plan-4  C23  0.020
 R4B  plan-4  C24  0.020
 R4B  plan-4  H16  0.020
 R4B  plan-4  H17  0.020
 R4B  plan-4  H18  0.020
 R4B  plan-4  H19  0.020
 R4B  plan-5  O4   0.020
 R4B  plan-5  C25  0.020
 R4B  plan-5  C17  0.020
 R4B  plan-5  N2   0.020
 R4B  plan-5  C26  0.020
 R4B  plan-5  H20  0.020
 R4B  plan-6  C26  0.020
 R4B  plan-6  C30  0.020
 R4B  plan-6  O7   0.020
 R4B  plan-6  N3   0.020
 R4B  plan-6  C31  0.020
 R4B  plan-6  H25  0.020
 R4B  plan-7  C31  0.020
 R4B  plan-7  C35  0.020
 R4B  plan-7  O10  0.020
 R4B  plan-7  N4   0.020
 R4B  plan-7  H30  0.020
 R4B  plan-7  H31  0.020

