# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 02:03:49 2021
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-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)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)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
 R4C  R4C  N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide  peptide  65  37  .  2022-03-23  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_R4C
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
 R4C  O4   O   O     0  -0.439   -7.7758  25.8818   -5.4071
 R4C  N1   N   N     0  -0.146   -4.9631  21.9139   -6.0700
 R4C  O1   O   O     0  -0.329   -5.8940  22.1622   -5.1093
 R4C  C25  C   C     0   0.590   -6.9650  26.2166   -4.5606
 R4C  C17  C   CH1   0  -0.431   -6.6680  25.3559   -3.3344
 R4C  C16  C   CH2   0  -0.525   -6.7843  23.8738   -3.6733
 R4C  C14  C   CR15  0  -0.532   -4.8377  24.0563   -5.4129
 R4C  C13  C   CR5   0   0.239   -4.3260  23.0364   -6.2605
 R4C  C12  C   CR6   0   0.075   -3.2557  23.1420   -7.2569
 R4C  C11  C   CR16  0  -0.267   -2.9144  24.3897   -7.7761
 R4C  C10  C   CR16  0  -0.436   -1.9306  24.5038   -8.7477
 R4C  C7   C   CR16  0  -0.448   -1.2684  23.3715   -9.2020
 R4C  C8   C   CR16  0  -0.167   -1.5962  22.1251   -8.6809
 R4C  C9   C   CR16  0  -0.268   -2.5854  22.0077   -7.7170
 R4C  C15  C   CR5   0   0.478   -5.8242  23.4396   -4.7206
 R4C  C18  C   CH2   0  -0.712   -7.6605  25.7755   -2.2369
 R4C  P1   P   P     0   1.250   -7.3419  25.0891   -0.5892
 R4C  O3   O   OH1   0  -0.735   -5.8627  25.6772   -0.3243
 R4C  O2   O   O     0  -0.637   -7.4934  23.6112   -0.4523
 R4C  C19  C   CR6   0  -0.212   -8.4294  25.9859    0.5386
 R4C  C20  C   CR16  0  -0.264   -9.4487  25.2983    1.1901
 R4C  C21  C   CR16  0  -0.180  -10.3001  25.9591    2.0635
 R4C  C22  C   CR6   0  -0.107  -10.1202  27.3171    2.2796
 R4C  BR1  BR  BR    0   0.005  -11.2691  28.2240    3.4666
 R4C  C23  C   CR16  0  -0.184   -9.1096  28.0232    1.6405
 R4C  C24  C   CR16  0  -0.251   -8.2663  27.3501    0.7715
 R4C  N2   N   NH1   0  -0.617   -6.2993  27.3852   -4.5919
 R4C  C26  C   CH1   0  -0.220   -6.3669  28.2995   -5.7026
 R4C  C30  C   C     0   0.584   -5.3433  27.8939   -6.7618
 R4C  O7   O   O     0  -0.444   -4.2776  27.3836   -6.4542
 R4C  C27  C   CH3   0  -0.645   -6.0706  29.7225   -5.2375
 R4C  N3   N   NH1   0  -0.656   -5.6562  28.1979   -8.0306
 R4C  C31  C   CH1   0  -0.179   -4.7565  27.8847   -9.1194
 R4C  C35  C   C     0   0.539   -3.4216  28.6213   -9.0081
 R4C  O10  O   O     0  -0.436   -2.3934  28.1068   -9.4217
 R4C  C32  C   CH3   0  -0.678   -5.4163  28.2296  -10.4492
 R4C  N4   N   NH2   0  -0.787   -3.4820  29.8629   -8.5134
 R4C  H1   H   HCH1  0   0.270   -5.6510  25.5674   -2.9903
 R4C  H2   H   HCH2  0   0.277   -7.8027  23.6511   -4.0023
 R4C  H3   H   HCH2  0   0.317   -6.6186  23.2787   -2.7732
 R4C  H4   H   HCR5  0   0.275   -4.5076  25.0789   -5.3407
 R4C  H5   H   HCR6  0   0.299   -3.4224  25.2808   -7.4303
 R4C  H6   H   HCR6  0   0.316   -1.6954  25.4805   -9.1502
 R4C  H7   H   HCR6  0   0.285   -0.4992  23.4569   -9.9583
 R4C  H8   H   HCR6  0   0.267   -1.0767  21.2402   -9.0246
 R4C  H9   H   HCR6  0   0.275   -2.8308  21.0333   -7.3150
 R4C  H10  H   HCH2  0   0.273   -7.6661  26.8644   -2.1396
 R4C  H11  H   HCH2  0   0.300   -8.6779  25.4836   -2.5121
 R4C  H12  H   HOH1  0   0.463   -5.4727  25.3946    0.5146
 R4C  H13  H   HCR6  0   0.274   -9.5877  24.2383    1.0240
 R4C  H14  H   HCR6  0   0.265  -11.0871  25.4116    2.5638
 R4C  H15  H   HCR6  0   0.259   -8.9696  29.0812    1.8145
 R4C  H16  H   HCR6  0   0.237   -7.4760  27.9076    0.2844
 R4C  H17  H   HNH1  0   0.375   -5.5616  27.5328   -3.9206
 R4C  H18  H   HCH1  0   0.271   -7.3745  28.2621   -6.1204
 R4C  H19  H   HCH3  0   0.258   -6.7916  30.0279   -4.4807
 R4C  H20  H   HCH3  0   0.240   -5.0692  29.7977   -4.8114
 R4C  H21  H   HCH3  0   0.224   -6.1382  30.4227   -6.0694
 R4C  H22  H   HNH1  0   0.378   -6.5799  28.5388   -8.2488
 R4C  H23  H   HCH1  0   0.275   -4.5200  26.8179   -9.1088
 R4C  H24  H   HCH3  0   0.245   -6.3205  27.6377  -10.5907
 R4C  H25  H   HCH3  0   0.225   -5.6816  29.2862  -10.5007
 R4C  H26  H   HCH3  0   0.272   -4.7403  28.0066  -11.2727
 R4C  H27  H   HNH2  0   0.389   -2.6515  30.4290   -8.4545
 R4C  H28  H   HNH2  0   0.369   -4.3455  30.2746   -8.2038

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
 R4C  O10  C35  double    1.222  0.020  1.222
 R4C  C32  C31  single    1.524  0.020  1.524
 R4C  C35  C31  single    1.529  0.020  1.529
 R4C  C35  N4   single    1.338  0.020  1.338
 R4C  C31  N3   single    1.447  0.020  1.447
 R4C  N3   C30  single    1.342  0.020  1.342
 R4C  O7   C30  double    1.221  0.020  1.221
 R4C  C8   C9   aromatic  1.386  0.020  1.386
 R4C  C8   C7   aromatic  1.390  0.020  1.390
 R4C  C30  C26  single    1.528  0.020  1.528
 R4C  C9   C12  aromatic  1.396  0.020  1.396
 R4C  C7   C10  aromatic  1.388  0.020  1.388
 R4C  N1   C13  aromatic  1.305  0.020  1.305
 R4C  N1   O1   aromatic  1.361  0.020  1.361
 R4C  C12  C13  single    1.466  0.020  1.466
 R4C  C12  C11  aromatic  1.394  0.020  1.394
 R4C  C26  C27  single    1.526  0.020  1.526
 R4C  C26  N2   single    1.440  0.020  1.440
 R4C  C10  C11  aromatic  1.387  0.020  1.387
 R4C  C13  C14  aromatic  1.421  0.020  1.421
 R4C  O1   C15  aromatic  1.337  0.020  1.337
 R4C  O4   C25  double    1.219  0.020  1.219
 R4C  N2   C25  single    1.345  0.020  1.345
 R4C  C14  C15  aromatic  1.354  0.020  1.354
 R4C  C15  C16  single    1.486  0.020  1.486
 R4C  C25  C17  single    1.527  0.020  1.527
 R4C  C16  C17  single    1.525  0.020  1.525
 R4C  C17  C18  single    1.538  0.020  1.538
 R4C  C18  P1   single    1.813  0.020  1.813
 R4C  P1   O2   double    1.492  0.020  1.492
 R4C  P1   O3   single    1.614  0.020  1.614
 R4C  P1   C19  single    1.805  0.020  1.805
 R4C  C20  C19  aromatic  1.391  0.020  1.391
 R4C  C20  C21  aromatic  1.387  0.020  1.387
 R4C  C19  C24  aromatic  1.394  0.020  1.394
 R4C  C21  C22  aromatic  1.387  0.020  1.387
 R4C  C24  C23  aromatic  1.385  0.020  1.385
 R4C  C22  C23  aromatic  1.389  0.020  1.389
 R4C  C22  BR1  single    1.884  0.020  1.884
 R4C  C17  H1   single    0.970  0.020  1.090
 R4C  C16  H2   single    0.970  0.020  1.090
 R4C  C16  H3   single    0.970  0.020  1.090
 R4C  C14  H4   single    0.930  0.020  1.080
 R4C  C11  H5   single    0.930  0.020  1.080
 R4C  C10  H6   single    0.930  0.020  1.080
 R4C  C7   H7   single    0.930  0.020  1.080
 R4C  C8   H8   single    0.930  0.020  1.080
 R4C  C9   H9   single    0.930  0.020  1.080
 R4C  C18  H10  single    0.970  0.020  1.090
 R4C  C18  H11  single    0.970  0.020  1.090
 R4C  O3   H12  single    0.850  0.020  0.980
 R4C  C20  H13  single    0.930  0.020  1.080
 R4C  C21  H14  single    0.930  0.020  1.080
 R4C  C23  H15  single    0.930  0.020  1.080
 R4C  C24  H16  single    0.930  0.020  1.080
 R4C  N2   H17  single    0.860  0.020  1.020
 R4C  C26  H18  single    0.970  0.020  1.090
 R4C  C27  H19  single    0.970  0.020  1.090
 R4C  C27  H20  single    0.970  0.020  1.090
 R4C  C27  H21  single    0.970  0.020  1.090
 R4C  N3   H22  single    0.860  0.020  1.020
 R4C  C31  H23  single    0.970  0.020  1.090
 R4C  C32  H24  single    0.970  0.020  1.090
 R4C  C32  H25  single    0.970  0.020  1.090
 R4C  C32  H26  single    0.970  0.020  1.090
 R4C  N4   H27  single    0.860  0.020  1.020
 R4C  N4   H28  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
 R4C  C13  N1   O1   106.27  3.000
 R4C  C15  O1   N1   110.11  3.000
 R4C  N2   C25  C17  114.33  3.000
 R4C  C17  C25  O4   122.14  3.000
 R4C  N2   C25  O4   123.47  3.000
 R4C  H1   C17  C18  108.82  3.000
 R4C  H1   C17  C16  109.18  3.000
 R4C  C18  C17  C16  112.00  3.000
 R4C  H1   C17  C25  108.92  3.000
 R4C  C18  C17  C25  107.08  3.000
 R4C  C16  C17  C25  110.76  3.000
 R4C  H3   C16  H2   106.17  3.000
 R4C  H3   C16  C15  108.90  3.000
 R4C  H2   C16  C15  109.29  3.000
 R4C  H3   C16  C17  109.57  3.000
 R4C  H2   C16  C17  109.63  3.000
 R4C  C15  C16  C17  113.05  3.000
 R4C  H4   C14  C15  128.43  3.000
 R4C  H4   C14  C13  127.66  3.000
 R4C  C15  C14  C13  103.91  3.000
 R4C  C12  C13  C14  128.05  3.000
 R4C  C14  C13  N1   110.76  3.000
 R4C  C12  C13  N1   121.18  3.000
 R4C  C9   C12  C11  119.15  3.000
 R4C  C11  C12  C13  119.76  3.000
 R4C  C9   C12  C13  121.08  3.000
 R4C  H5   C11  C10  119.26  3.000
 R4C  H5   C11  C12  120.20  3.000
 R4C  C10  C11  C12  120.54  3.000
 R4C  H6   C10  C7   120.71  3.000
 R4C  H6   C10  C11  119.26  3.000
 R4C  C7   C10  C11  120.02  3.000
 R4C  H7   C7   C8   120.03  3.000
 R4C  H7   C7   C10  120.23  3.000
 R4C  C8   C7   C10  119.75  3.000
 R4C  H8   C8   C9   119.62  3.000
 R4C  H8   C8   C7   120.06  3.000
 R4C  C9   C8   C7   120.32  3.000
 R4C  H9   C9   C8   119.76  3.000
 R4C  H9   C9   C12  120.02  3.000
 R4C  C8   C9   C12  120.21  3.000
 R4C  C14  C15  C16  134.29  3.000
 R4C  C16  C15  O1   116.77  3.000
 R4C  C14  C15  O1   108.94  3.000
 R4C  H11  C18  H10  106.47  3.000
 R4C  H11  C18  P1   106.93  3.000
 R4C  H10  C18  P1   107.28  3.000
 R4C  H11  C18  C17  110.36  3.000
 R4C  H10  C18  C17  109.79  3.000
 R4C  P1   C18  C17  115.58  3.000
 R4C  C19  P1   O2   111.94  3.000
 R4C  C19  P1   O3   105.58  3.000
 R4C  O2   P1   O3   116.04  3.000
 R4C  C19  P1   C18  105.89  3.000
 R4C  O3   P1   C18   99.92  3.000
 R4C  O2   P1   C18  116.14  3.000
 R4C  H12  O3   P1   113.92  3.000
 R4C  C24  C19  C20  119.42  3.000
 R4C  C24  C19  P1   121.35  3.000
 R4C  C20  C19  P1   119.23  3.000
 R4C  H13  C20  C21  118.98  3.000
 R4C  H13  C20  C19  120.43  3.000
 R4C  C21  C20  C19  120.60  3.000
 R4C  H14  C21  C22  121.20  3.000
 R4C  H14  C21  C20  119.79  3.000
 R4C  C22  C21  C20  119.01  3.000
 R4C  C23  C22  BR1  119.27  3.000
 R4C  BR1  C22  C21  119.36  3.000
 R4C  C23  C22  C21  121.37  3.000
 R4C  H15  C23  C24  119.84  3.000
 R4C  H15  C23  C22  121.17  3.000
 R4C  C24  C23  C22  118.99  3.000
 R4C  H16  C24  C23  118.44  3.000
 R4C  H16  C24  C19  120.95  3.000
 R4C  C23  C24  C19  120.61  3.000
 R4C  H17  N2   C26  117.06  3.000
 R4C  H17  N2   C25  118.27  3.000
 R4C  C26  N2   C25  123.11  3.000
 R4C  H18  C26  C27  109.14  3.000
 R4C  H18  C26  C30  110.12  3.000
 R4C  C27  C26  C30  109.19  3.000
 R4C  H18  C26  N2   108.48  3.000
 R4C  C27  C26  N2   110.36  3.000
 R4C  C30  C26  N2   109.55  3.000
 R4C  N3   C30  O7   122.45  3.000
 R4C  O7   C30  C26  121.40  3.000
 R4C  N3   C30  C26  116.06  3.000
 R4C  H21  C27  H20  108.12  3.000
 R4C  H21  C27  H19  108.02  3.000
 R4C  H20  C27  H19  108.48  3.000
 R4C  H21  C27  C26  110.77  3.000
 R4C  H20  C27  C26  111.19  3.000
 R4C  H19  C27  C26  110.16  3.000
 R4C  H22  N3   C31  118.68  3.000
 R4C  H22  N3   C30  119.65  3.000
 R4C  C31  N3   C30  121.18  3.000
 R4C  H23  C31  C32  108.85  3.000
 R4C  H23  C31  C35  106.30  3.000
 R4C  C32  C31  C35  109.42  3.000
 R4C  H23  C31  N3   109.79  3.000
 R4C  C35  C31  N3   112.58  3.000
 R4C  C32  C31  N3   109.78  3.000
 R4C  N4   C35  O10  123.64  3.000
 R4C  N4   C35  C31  115.76  3.000
 R4C  O10  C35  C31  120.48  3.000
 R4C  H26  C32  H25  108.29  3.000
 R4C  H26  C32  H24  107.80  3.000
 R4C  H25  C32  H24  108.55  3.000
 R4C  H26  C32  C31  110.18  3.000
 R4C  H25  C32  C31  111.46  3.000
 R4C  H24  C32  C31  110.46  3.000
 R4C  H28  N4   H27  117.40  3.000
 R4C  H28  N4   C35  122.18  3.000
 R4C  H27  N4   C35  120.41  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
 R4C  CONST_03  C15  C14  C13  N1      0.00   0.0  0
 R4C  CONST_04  C14  C15  O1   N1      0.00   0.0  0
 R4C  CONST_05  C12  C13  N1   O1    180.00   0.0  0
 R4C  CONST_06  C14  C13  N1   O1      0.00   0.0  0
 R4C  CONST_07  C13  C14  C15  O1      0.00   0.0  0
 R4C  CONST_10  C15  O1   N1   C13     0.00   0.0  0
 R4C  CONST_11  C8   C9   C12  C13   180.00   0.0  0
 R4C  CONST_12  C10  C11  C12  C13   180.00   0.0  0
 R4C  CONST_13  C7   C8   C9   C12     0.00   0.0  0
 R4C  CONST_14  C15  C14  C13  C12   180.00   0.0  0
 R4C  CONST_15  C7   C10  C11  C12     0.00   0.0  0
 R4C  CONST_16  C8   C9   C12  C11     0.00   0.0  0
 R4C  CONST_17  C8   C7   C10  C11     0.00   0.0  0
 R4C  CONST_18  C9   C8   C7   C10     0.00   0.0  0
 R4C  CONST_19  C9   C12  C11  C10     0.00   0.0  0
 R4C  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 R4C  CONST_21  C22  C23  C24  C19     0.00   0.0  0
 R4C  CONST_22  C23  C24  C19  C20     0.00   0.0  0
 R4C  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 R4C  CONST_24  C24  C19  C20  C21     0.00   0.0  0
 R4C  CONST_25  C24  C23  C22  C21     0.00   0.0  0
 R4C  CONST_26  C16  C15  O1   N1    180.00   0.0  0
 R4C  CONST_27  C13  C14  C15  C16   180.00   0.0  0
 R4C  CONST_28  C21  C20  C19  P1    180.00   0.0  0
 R4C  CONST_29  C23  C24  C19  P1    180.00   0.0  0
 R4C  CONST_30  BR1  C22  C21  C20   180.00   0.0  0
 R4C  CONST_31  C24  C23  C22  BR1   180.00   0.0  0
 R4C  CONST_32  H4   C14  C13  N1    180.00   0.0  0
 R4C  CONST_33  H9   C9   C12  C13     0.00   0.0  0
 R4C  CONST_34  H5   C11  C12  C13     0.00   0.0  0
 R4C  CONST_35  H8   C8   C9   C12   180.00   0.0  0
 R4C  CONST_36  H6   C10  C11  C12   180.00   0.0  0
 R4C  CONST_37  H7   C7   C10  C11   180.00   0.0  0
 R4C  CONST_38  H14  C21  C20  C19   180.00   0.0  0
 R4C  CONST_39  H15  C23  C24  C19   180.00   0.0  0
 R4C  CONST_40  H16  C24  C19  C20   180.00   0.0  0
 R4C  CONST_41  H13  C20  C21  C22   180.00   0.0  0
 R4C  CONST_42  C26  N2   C25  O4      0.00   0.0  0
 R4C  CONST_43  C26  N2   C25  C17   180.00   0.0  0
 R4C  CONST_44  C31  N3   C30  C26   180.00   0.0  0
 R4C  CONST_45  C31  N3   C30  O7      0.00   0.0  0
 R4C  CONST_46  H17  N2   C25  O4    180.00   0.0  0
 R4C  CONST_47  H22  N3   C30  C26     0.00   0.0  0
 R4C  CONST_48  H27  N4   C35  C31   180.00   0.0  0
 R4C  CONST_49  H28  N4   C35  C31     0.00   0.0  0
 R4C  Var_01    C17  C16  C15  O1   -177.71  30.0  2
 R4C  Var_02    C20  C19  P1   C18   114.66  30.0  2
 R4C  Var_03    C19  P1   C18  C17   169.09  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
 R4C  chir_01  C17  C25  C16  C18  positiv
 R4C  chir_03  C26  N2   C30  C27  positiv
 R4C  chir_04  C31  N3   C32  C35  negativ
 R4C  chir_05  P1   O2   O3   C19  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
 R4C  plan-1  N1   0.020
 R4C  plan-1  O1   0.020
 R4C  plan-1  C16  0.020
 R4C  plan-1  C14  0.020
 R4C  plan-1  C13  0.020
 R4C  plan-1  C12  0.020
 R4C  plan-1  C15  0.020
 R4C  plan-1  H4   0.020
 R4C  plan-2  C13  0.020
 R4C  plan-2  C12  0.020
 R4C  plan-2  C11  0.020
 R4C  plan-2  C10  0.020
 R4C  plan-2  C7   0.020
 R4C  plan-2  C8   0.020
 R4C  plan-2  C9   0.020
 R4C  plan-2  H5   0.020
 R4C  plan-2  H6   0.020
 R4C  plan-2  H7   0.020
 R4C  plan-2  H8   0.020
 R4C  plan-2  H9   0.020
 R4C  plan-3  P1   0.020
 R4C  plan-3  C19  0.020
 R4C  plan-3  C20  0.020
 R4C  plan-3  C21  0.020
 R4C  plan-3  C22  0.020
 R4C  plan-3  BR1  0.020
 R4C  plan-3  C23  0.020
 R4C  plan-3  C24  0.020
 R4C  plan-3  H13  0.020
 R4C  plan-3  H14  0.020
 R4C  plan-3  H15  0.020
 R4C  plan-3  H16  0.020
 R4C  plan-4  O4   0.020
 R4C  plan-4  C25  0.020
 R4C  plan-4  C17  0.020
 R4C  plan-4  N2   0.020
 R4C  plan-4  C26  0.020
 R4C  plan-4  H17  0.020
 R4C  plan-5  C26  0.020
 R4C  plan-5  C30  0.020
 R4C  plan-5  O7   0.020
 R4C  plan-5  N3   0.020
 R4C  plan-5  C31  0.020
 R4C  plan-5  H22  0.020
 R4C  plan-6  C31  0.020
 R4C  plan-6  C35  0.020
 R4C  plan-6  O10  0.020
 R4C  plan-6  N4   0.020
 R4C  plan-6  H27  0.020
 R4C  plan-6  H28  0.020

