# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 09:34:07 2022
#   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  74  45  .  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_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  -0.479   9.4767  26.4038   4.4809
 R45  N1   N   N      0  -0.182   6.3788  22.7733   5.5265
 R45  O1   O   O      0  -0.344   7.3389  22.8085   4.5647
 R45  C25  C   C      0   0.575   8.7923  26.6648   3.5029
 R45  C17  C   CH1    0  -0.412   8.4934  25.6466   2.4126
 R45  C16  C   CH2    0  -0.538   8.4478  24.2332   2.9828
 R45  C14  C   CR15   0  -0.546   6.4982  24.8292   4.6338
 R45  C13  C   CR5    0   0.242   5.8699  23.9739   5.5789
 R45  C12  C   CR6    0   0.064   4.8184  24.3034   6.5469
 R45  C11  C   CR16   0  -0.335   4.5986  25.6306   6.9116
 R45  C10  C   CR16   0  -0.246   3.6410  25.9499   7.8635
 R45  C7   C   CR16   0  -0.257   2.8835  24.9474   8.4527
 R45  C8   C   CR16   0  -0.238   3.0897  23.6227   8.0864
 R45  C9   C   CR16   0  -0.286   4.0517  23.3003   7.1425
 R45  C15  C   CR5    0   0.476   7.4186  24.0350   4.0357
 R45  C18  C   CH2    0  -0.708   9.5697  25.7833   1.3230
 R45  P1   P   P      0   1.179   9.1644  24.8877  -0.2403
 R45  O2   O   OP    -1  -0.784   9.3244  23.3967  -0.0424
 R45  O3   O   O      0  -0.787   7.8689  25.4533  -0.7753
 R45  C19  C   C      0  -0.196  10.5368  25.4595  -1.3213
 R45  C20  C   C1     0  -0.288  10.4305  26.6483  -2.0384
 R45  C21  C   C1     0  -0.209  11.4576  27.0897  -2.8610
 R45  C22  C   C      0  -0.124  12.6084  26.3217  -2.9659
 R45  BR1  BR  BR     0  -0.054  14.0131  26.9027  -4.0901
 R45  C23  C   C1     0  -0.209  12.7453  25.1325  -2.2657
 R45  C24  C   C1     0  -0.290  11.7047  24.7124  -1.4482
 R45  N2   N   NH1    0  -0.628   8.2797  27.8902   3.2874
 R45  C26  C   CH1    0  -0.198   8.4053  28.9555   4.2503
 R45  C30  C   C      0   0.581   7.4553  28.6984   5.4148
 R45  O7   O   O      0  -0.487   6.2924  28.3702   5.2230
 R45  C27  C   CH2    0  -0.439   8.0557  30.3038   3.6186
 R45  C28  C   CH2    0  -0.585   9.0414  30.7341   2.5452
 R45  C29  C   C      0   0.414   8.7413  32.0990   1.8865
 R45  O6   O   O      0  -0.620   9.5894  32.4969   1.0624
 R45  O5   O   OC    -1  -0.601   7.6902  32.6830   2.2161
 R45  N3   N   NH1    0  -0.657   7.9479  28.9083   6.6434
 R45  C31  C   CH1    0  -0.151   7.1245  28.7380   7.8202
 R45  C35  C   C      0   0.508   5.9346  29.6992   7.8164
 R45  O10  O   O      0  -0.480   4.8327  29.3496   8.2126
 R45  C32  C   CH2    0  -0.458   7.9822  28.9247   9.0737
 R45  C33  C   CH2    0  -0.592   7.2246  28.6699  10.3648
 R45  C34  C   C      0   0.416   8.0927  28.6501  11.6401
 R45  O8   O   O      0  -0.600   9.3195  28.8278  11.5119
 R45  O9   O   OC    -1  -0.621   7.4719  28.4533  12.7044
 R45  N4   N   NH2    0  -0.793   6.2102  30.9485   7.4172
 R45  H1   H   HCH1   0   0.266   7.5232  25.8861   1.9648
 R45  H2   H   HCH2   0   0.290   8.2699  23.5273   2.1693
 R45  H3   H   HCH2   0   0.265   9.4270  23.9739   3.3955
 R45  H4   H   HCR5   0   0.278   6.2874  25.8675   4.4411
 R45  H5   H   HCR6   0   0.267   5.1835  26.4246   6.4649
 R45  H6   H   HCR6   0   0.262   3.5012  26.9841   8.1483
 R45  H7   H   HCR6   0   0.258   2.1357  25.1954   9.1948
 R45  H8   H   HCR6   0   0.258   2.4987  22.8366   8.5380
 R45  H9   H   HCR6   0   0.254   4.2031  22.2657   6.8632
 R45  H10  H   HCH2   0   0.252  10.5355  25.4466   1.7111
 R45  H11  H   HCH2   0   0.261   9.6860  26.8405   1.0674
 R45  H13  H   H      0   0.258   9.5304  27.2460  -1.9648
 R45  H14  H   H      0   0.274  11.3526  28.0152  -3.4117
 R45  H15  H   H      0   0.273  13.6422  24.5332  -2.3523
 R45  H16  H   H      0   0.258  11.8105  23.7798  -0.9084
 R45  H17  H   HNH1   0   0.403   7.6464  28.0261   2.5146
 R45  H18  H   HCH1   0   0.265   9.4381  28.9878   4.6076
 R45  H19  H   HCH2   0   0.241   8.0287  31.0503   4.4161
 R45  H20  H   HCH2   0   0.229   7.0416  30.2530   3.2142
 R45  H21  H   HCH2   0   0.227   9.0890  29.9822   1.7497
 R45  H22  H   HCH2   0   0.222  10.0519  30.7661   2.9669
 R45  H24  H   HNH1   0   0.409   8.9290  29.1127   6.7599
 R45  H25  H   HCH1   0   0.272   6.7042  27.7282   7.8313
 R45  H26  H   HCH2   0   0.241   8.8231  28.2304   9.0042
 R45  H27  H   HCH2   0   0.229   8.4114  29.9306   9.0732
 R45  H28  H   HCH2   0   0.229   6.4431  29.4214  10.5085
 R45  H29  H   HCH2   0   0.223   6.6949  27.7130  10.2994
 R45  H31  H   HNH2   0   0.399   5.4852  31.6468   7.3961
 R45  H32  H   HNH2   0   0.406   7.1133  31.2074   7.0576

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    1.891  0.020  1.891
 R45  C21  C22  aromatic  1.387  0.020  1.387
 R45  C21  C20  aromatic  1.388  0.020  1.388
 R45  C22  C23  aromatic  1.387  0.020  1.387
 R45  C20  C19  aromatic  1.392  0.020  1.392
 R45  C23  C24  aromatic  1.388  0.020  1.388
 R45  C19  C24  aromatic  1.392  0.020  1.392
 R45  C19  P1   single    1.838  0.020  1.838
 R45  O3   P1   deloc     1.511  0.020  1.511
 R45  P1   O2   deloc     1.513  0.020  1.513
 R45  P1   C18  single    1.847  0.020  1.847
 R45  O6   C29  deloc     1.248  0.020  1.248
 R45  C18  C17  single    1.538  0.020  1.538
 R45  C29  O5   deloc     1.247  0.020  1.247
 R45  C29  C28  single    1.545  0.020  1.545
 R45  C28  C27  single    1.519  0.020  1.519
 R45  C17  C16  single    1.525  0.020  1.525
 R45  C17  C25  single    1.521  0.020  1.521
 R45  C16  C15  single    1.486  0.020  1.486
 R45  N2   C25  single    1.346  0.020  1.346
 R45  N2   C26  single    1.441  0.020  1.441
 R45  C25  O4   double    1.222  0.020  1.222
 R45  C27  C26  single    1.529  0.020  1.529
 R45  C15  C14  aromatic  1.355  0.020  1.355
 R45  C15  O1   aromatic  1.338  0.020  1.338
 R45  C14  C13  aromatic  1.421  0.020  1.421
 R45  C26  C30  single    1.525  0.020  1.525
 R45  C11  C10  aromatic  1.387  0.020  1.387
 R45  C11  C12  aromatic  1.394  0.020  1.394
 R45  O1   N1   aromatic  1.359  0.020  1.359
 R45  C13  C12  single    1.467  0.020  1.467
 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    1.223  0.020  1.223
 R45  C30  N3   single    1.340  0.020  1.340
 R45  C7   C8   aromatic  1.390  0.020  1.390
 R45  C9   C8   aromatic  1.386  0.020  1.386
 R45  N3   C31  single    1.446  0.020  1.446
 R45  N4   C35  single    1.340  0.020  1.340
 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    1.518  0.020  1.518
 R45  C33  C34  single    1.543  0.020  1.543
 R45  C34  O8   deloc     1.246  0.020  1.246
 R45  C34  O9   deloc     1.248  0.020  1.248
 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  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  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  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   106.26  3.000
 R45  C15  O1   N1   110.22  3.000
 R45  N2   C25  C17  114.82  3.000
 R45  N2   C25  O4   122.42  3.000
 R45  C17  C25  O4   122.72  3.000
 R45  H1   C17  C18  108.11  3.000
 R45  H1   C17  C16  109.22  3.000
 R45  C18  C17  C16  111.61  3.000
 R45  H1   C17  C25  108.71  3.000
 R45  C16  C17  C25  110.99  3.000
 R45  C18  C17  C25  108.11  3.000
 R45  H3   C16  H2   105.89  3.000
 R45  H3   C16  C15  108.74  3.000
 R45  H2   C16  C15  109.21  3.000
 R45  H3   C16  C17  109.51  3.000
 R45  H2   C16  C17  109.00  3.000
 R45  C15  C16  C17  114.17  3.000
 R45  H4   C14  C15  128.25  3.000
 R45  H4   C14  C13  127.79  3.000
 R45  C15  C14  C13  103.95  3.000
 R45  C12  C13  C14  128.37  3.000
 R45  C12  C13  N1   120.85  3.000
 R45  C14  C13  N1   110.77  3.000
 R45  C9   C12  C11  119.08  3.000
 R45  C9   C12  C13  120.92  3.000
 R45  C11  C12  C13  119.98  3.000
 R45  H5   C11  C10  119.15  3.000
 R45  H5   C11  C12  120.34  3.000
 R45  C10  C11  C12  120.49  3.000
 R45  H6   C10  C7   120.55  3.000
 R45  H6   C10  C11  119.33  3.000
 R45  C7   C10  C11  120.12  3.000
 R45  H7   C7   C8   120.10  3.000
 R45  H7   C7   C10  120.18  3.000
 R45  C8   C7   C10  119.71  3.000
 R45  H8   C8   C9   119.63  3.000
 R45  H8   C8   C7   120.09  3.000
 R45  C9   C8   C7   120.28  3.000
 R45  H9   C9   C8   119.69  3.000
 R45  H9   C9   C12  120.00  3.000
 R45  C8   C9   C12  120.31  3.000
 R45  C14  C15  C16  134.85  3.000
 R45  C14  C15  O1   108.80  3.000
 R45  C16  C15  O1   116.34  3.000
 R45  H11  C18  H10  106.64  3.000
 R45  H11  C18  P1   107.11  3.000
 R45  H10  C18  P1   110.17  3.000
 R45  H11  C18  C17  109.03  3.000
 R45  H10  C18  C17  109.83  3.000
 R45  P1   C18  C17  113.78  3.000
 R45  C19  P1   O3   108.38  3.000
 R45  O3   P1   O2   120.39  3.000
 R45  C19  P1   O2   107.73  3.000
 R45  O2   P1   C18  110.12  3.000
 R45  O3   P1   C18  107.84  3.000
 R45  C19  P1   C18  100.55  3.000
 R45  C24  C19  C20  118.37  3.000
 R45  C24  C19  P1   120.87  3.000
 R45  C20  C19  P1   120.76  3.000
 R45  H13  C20  C21  118.68  3.000
 R45  H13  C20  C19  119.97  3.000
 R45  C21  C20  C19  121.35  3.000
 R45  H14  C21  C22  121.03  3.000
 R45  H14  C21  C20  120.12  3.000
 R45  C22  C21  C20  118.85  3.000
 R45  C23  C22  BR1  119.37  3.000
 R45  C23  C22  C21  121.22  3.000
 R45  BR1  C22  C21  119.41  3.000
 R45  H15  C23  C24  120.05  3.000
 R45  H15  C23  C22  121.09  3.000
 R45  C24  C23  C22  118.86  3.000
 R45  H16  C24  C23  118.74  3.000
 R45  H16  C24  C19  119.92  3.000
 R45  C23  C24  C19  121.34  3.000
 R45  H17  N2   C26  117.85  3.000
 R45  H17  N2   C25  118.99  3.000
 R45  C26  N2   C25  122.20  3.000
 R45  H18  C26  C27  108.96  3.000
 R45  H18  C26  C30  110.12  3.000
 R45  C27  C26  C30  108.76  3.000
 R45  H18  C26  N2   108.81  3.000
 R45  C30  C26  N2   109.35  3.000
 R45  C27  C26  N2   110.84  3.000
 R45  N3   C30  O7   122.35  3.000
 R45  N3   C30  C26  116.41  3.000
 R45  O7   C30  C26  121.18  3.000
 R45  H20  C27  H19  106.19  3.000
 R45  H20  C27  C28  110.71  3.000
 R45  H19  C27  C28  109.76  3.000
 R45  H20  C27  C26  108.90  3.000
 R45  H19  C27  C26  107.85  3.000
 R45  C28  C27  C26  113.15  3.000
 R45  H22  C28  H21  105.04  3.000
 R45  H22  C28  C29  108.51  3.000
 R45  H21  C28  C29  107.77  3.000
 R45  H22  C28  C27  109.56  3.000
 R45  H21  C28  C27  110.29  3.000
 R45  C29  C28  C27  115.17  3.000
 R45  O5   C29  O6   126.75  3.000
 R45  O5   C29  C28  117.70  3.000
 R45  O6   C29  C28  115.55  3.000
 R45  H24  N3   C31  118.92  3.000
 R45  H24  N3   C30  119.67  3.000
 R45  C31  N3   C30  121.21  3.000
 R45  H25  C31  C32  108.64  3.000
 R45  H25  C31  C35  106.33  3.000
 R45  C32  C31  C35  111.19  3.000
 R45  H25  C31  N3   109.62  3.000
 R45  C32  C31  N3   109.45  3.000
 R45  C35  C31  N3   111.52  3.000
 R45  N4   C35  O10  123.27  3.000
 R45  O10  C35  C31  121.39  3.000
 R45  N4   C35  C31  115.25  3.000
 R45  H27  C32  H26  106.40  3.000
 R45  H27  C32  C33  110.52  3.000
 R45  H26  C32  C33  109.36  3.000
 R45  H27  C32  C31  109.37  3.000
 R45  H26  C32  C31  107.56  3.000
 R45  C33  C32  C31  113.36  3.000
 R45  H29  C33  H28  105.21  3.000
 R45  H29  C33  C34  108.07  3.000
 R45  H28  C33  C34  107.60  3.000
 R45  H29  C33  C32  109.69  3.000
 R45  H28  C33  C32  110.67  3.000
 R45  C34  C33  C32  115.11  3.000
 R45  O9   C34  O8   126.87  3.000
 R45  O9   C34  C33  115.29  3.000
 R45  O8   C34  C33  117.84  3.000
 R45  H32  N4   H31  117.41  3.000
 R45  H32  N4   C35  122.08  3.000
 R45  H31  N4   C35  120.31  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_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_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  Var_01    C17  C16  C15  O1    179.87  30.0  1
 R45  Var_02    C20  C19  P1   C18   -86.27  30.0  3
 R45  Var_03    C19  P1   C18  C17   173.10  30.0  1
 R45  Var_04    C29  C28  C27  C26  -179.33  30.0  1
 R45  Var_05    O6   C29  C28  C27   175.84  30.0  2
 R45  Var_06    C34  C33  C32  C31   171.73  30.0  3
 R45  Var_07    O8   C34  C33  C32    -0.66  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

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-3  C33  0.020
 R45  plan-3  C34  0.020
 R45  plan-3  O8   0.020
 R45  plan-3  O9   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

