# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 05:22:33 2020
#   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  64  37  .  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_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  -0.494  -0.1709  -0.9892   2.1390
 R4C  N1   N   N      0  -0.185   3.5816   1.2027   1.4318
 R4C  O1   O   O      0  -0.333   2.2821   1.3154   1.8114
 R4C  C25  C   C      0   0.570   0.0258  -0.6118   0.9924
 R4C  C17  C   CH1    0  -0.379  -0.6458   0.6275   0.4203
 R4C  C16  C   CH2    0  -0.536   0.0770   1.8678   0.9932
 R4C  C14  C   CR15   0  -0.530   2.3505   1.9860  -0.2717
 R4C  C13  C   CR5    0   0.253   3.6368   1.5995   0.1890
 R4C  C12  C   CR6    0   0.059   4.9060   1.6087  -0.5419
 R4C  C11  C   CR16   0  -0.275   6.1229   1.5873   0.1401
 R4C  C10  C   CR16   0  -0.236   7.3177   1.5676  -0.5602
 R4C  C7   C   CR16   0  -0.255   7.3144   1.5714  -1.9497
 R4C  C8   C   CR16   0  -0.240   6.1073   1.5984  -2.6344
 R4C  C9   C   CR16   0  -0.303   4.9094   1.6160  -1.9351
 R4C  C15  C   CR5    0   0.446   1.5451   1.7788   0.7965
 R4C  C18  C   CH2    0  -0.712  -2.1408   0.6320   0.7310
 R4C  P1   P   P      0   1.178  -3.0609   1.9699  -0.1399
 R4C  O3   O   OP    -1  -0.799  -2.8450   1.7960  -1.6270
 R4C  O2   O   O      0  -0.795  -2.7774   3.3035   0.5175
 R4C  C19  C   CR6    0  -0.195  -4.7958   1.5111   0.2491
 R4C  C20  C   CR16   0  -0.290  -5.5084   0.6480  -0.5791
 R4C  C21  C   CR16   0  -0.211  -6.8170   0.2871  -0.2886
 R4C  C22  C   CR6    0  -0.124  -7.4172   0.8049   0.8500
 R4C  BR1  BR  BR     0  -0.053  -9.1996   0.3245   1.2585
 R4C  C23  C   CR16   0  -0.210  -6.7361   1.6712   1.6924
 R4C  C24  C   CR16   0  -0.289  -5.4283   2.0183   1.3808
 R4C  N2   N   NH1    0  -0.634   0.8876  -1.2138   0.1599
 R4C  C26  C   CH1    0  -0.194   1.7526  -2.2961   0.5559
 R4C  C30  C   C      0   0.563   2.9401  -2.3197  -0.4032
 R4C  O7   O   O      0  -0.488   2.8551  -1.8750  -1.5389
 R4C  C27  C   CH3    0  -0.650   1.0422  -3.6515   0.5235
 R4C  N3   N   NH1    0  -0.640   4.0326  -2.9153   0.0843
 R4C  C31  C   CH1    0  -0.193   5.2259  -3.1481  -0.6930
 R4C  C35  C   C      0   0.519   5.9767  -4.3184  -0.0635
 R4C  O10  O   O      0  -0.485   5.8191  -4.6221   1.1102
 R4C  C32  C   CH3    0  -0.648   6.1358  -1.9189  -0.7485
 R4C  N4   N   NH2    0  -0.797   6.8317  -4.9374  -0.8821
 R4C  H1   H   HCH1   0   0.262  -0.5174   0.6364  -0.6664
 R4C  H2   H   HCH2   0   0.291  -0.3016   2.7619   0.5005
 R4C  H3   H   HCH2   0   0.267  -0.1519   1.9685   2.0562
 R4C  H4   H   HCR5   0   0.278   2.0643   2.3565  -1.2414
 R4C  H5   H   HCR6   0   0.254   6.1361   1.5888   1.2221
 R4C  H6   H   HCR6   0   0.259   8.2547   1.5511  -0.0189
 R4C  H7   H   HCR6   0   0.260   8.2483   1.5562  -2.4962
 R4C  H8   H   HCR6   0   0.261   6.0959   1.6006  -3.7163
 R4C  H9   H   HCR6   0   0.253   3.9766   1.6226  -2.4844
 R4C  H10  H   HCH2   0   0.259  -2.5715  -0.3225   0.4133
 R4C  H11  H   HCH2   0   0.250  -2.3052   0.7078   1.8085
 R4C  H13  H   HCR6   0   0.260  -5.0431   0.2506  -1.4724
 R4C  H14  H   HCR6   0   0.276  -7.3537  -0.3834  -0.9466
 R4C  H15  H   HCR6   0   0.275  -7.2092   2.0772   2.5767
 R4C  H16  H   HCR6   0   0.260  -4.8995   2.7013   2.0338
 R4C  H17  H   HNH1   0   0.398   1.0105  -0.8579  -0.7763
 R4C  H18  H   HCH1   0   0.271   2.1111  -2.1073   1.5715
 R4C  H19  H   HCH3   0   0.252   0.1756  -3.6338   1.1826
 R4C  H20  H   HCH3   0   0.235   0.7042  -3.8883  -0.4856
 R4C  H21  H   HCH3   0   0.237   1.7039  -4.4491   0.8610
 R4C  H22  H   HNH1   0   0.401   4.0503  -3.2168   1.0478
 R4C  H23  H   HCH1   0   0.277   4.9325  -3.4200  -1.7098
 R4C  H24  H   HCH3   0   0.235   7.0351  -2.1237  -1.3289
 R4C  H25  H   HCH3   0   0.265   5.6168  -1.0863  -1.2185
 R4C  H26  H   HCH3   0   0.233   6.4346  -1.6104   0.2531
 R4C  H27  H   HNH2   0   0.413   6.9246  -4.6824  -1.8505
 R4C  H28  H   HNH2   0   0.407   7.4205  -5.6798  -0.5402

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    1.223  0.020  1.223
 R4C  C32  C31  single    1.530  0.020  1.530
 R4C  C35  C31  single    1.526  0.020  1.526
 R4C  C35  N4   single    1.336  0.020  1.336
 R4C  C31  N3   single    1.443  0.020  1.443
 R4C  N3   C30  single    1.336  0.020  1.336
 R4C  O7   C30  double    1.223  0.020  1.223
 R4C  C8   C9   aromatic  1.387  0.020  1.387
 R4C  C8   C7   aromatic  1.388  0.020  1.388
 R4C  C30  C26  single    1.527  0.020  1.527
 R4C  C9   C12  aromatic  1.393  0.020  1.393
 R4C  C7   C10  aromatic  1.389  0.020  1.389
 R4C  N1   C13  aromatic  1.306  0.020  1.306
 R4C  N1   O1   aromatic  1.359  0.020  1.359
 R4C  C12  C13  single    1.465  0.020  1.465
 R4C  C12  C11  aromatic  1.395  0.020  1.395
 R4C  C26  C27  single    1.531  0.020  1.531
 R4C  C26  N2   single    1.441  0.020  1.441
 R4C  C10  C11  aromatic  1.385  0.020  1.385
 R4C  C13  C14  aromatic  1.420  0.020  1.420
 R4C  O1   C15  aromatic  1.337  0.020  1.337
 R4C  O4   C25  double    1.223  0.020  1.223
 R4C  N2   C25  single    1.341  0.020  1.341
 R4C  C14  C15  aromatic  1.354  0.020  1.354
 R4C  C15  C16  single    1.484  0.020  1.484
 R4C  C25  C17  single    1.521  0.020  1.521
 R4C  C16  C17  single    1.546  0.020  1.546
 R4C  C17  C18  single    1.527  0.020  1.527
 R4C  C18  P1   single    1.843  0.020  1.843
 R4C  P1   O2   deloc     1.514  0.020  1.514
 R4C  P1   O3   deloc     1.513  0.020  1.513
 R4C  P1   C19  single    1.836  0.020  1.836
 R4C  C20  C19  aromatic  1.392  0.020  1.392
 R4C  C20  C21  aromatic  1.388  0.020  1.388
 R4C  C19  C24  aromatic  1.392  0.020  1.392
 R4C  C21  C22  aromatic  1.387  0.020  1.387
 R4C  C24  C23  aromatic  1.388  0.020  1.388
 R4C  C22  C23  aromatic  1.387  0.020  1.387
 R4C  C22  BR1  single    1.891  0.020  1.891
 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  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   106.33  3.000
 R4C  C15  O1   N1   110.11  3.000
 R4C  N2   C25  C17  114.58  3.000
 R4C  C17  C25  O4   122.21  3.000
 R4C  N2   C25  O4   123.15  3.000
 R4C  H1   C17  C18  108.48  3.000
 R4C  H1   C17  C16  107.86  3.000
 R4C  C18  C17  C16  112.34  3.000
 R4C  H1   C17  C25  109.17  3.000
 R4C  C18  C17  C25  110.99  3.000
 R4C  C16  C17  C25  107.93  3.000
 R4C  H3   C16  H2   106.97  3.000
 R4C  H3   C16  C15  110.00  3.000
 R4C  H2   C16  C15  109.47  3.000
 R4C  H3   C16  C17  109.68  3.000
 R4C  H2   C16  C17  109.19  3.000
 R4C  C15  C16  C17  111.43  3.000
 R4C  H4   C14  C15  127.24  3.000
 R4C  H4   C14  C13  128.80  3.000
 R4C  C15  C14  C13  103.96  3.000
 R4C  C12  C13  C14  128.42  3.000
 R4C  C14  C13  N1   110.69  3.000
 R4C  C12  C13  N1   120.90  3.000
 R4C  C9   C12  C11  119.14  3.000
 R4C  C11  C12  C13  120.78  3.000
 R4C  C9   C12  C13  120.07  3.000
 R4C  H5   C11  C10  119.68  3.000
 R4C  H5   C11  C12  119.96  3.000
 R4C  C10  C11  C12  120.36  3.000
 R4C  H6   C10  C7   120.15  3.000
 R4C  H6   C10  C11  119.61  3.000
 R4C  C7   C10  C11  120.23  3.000
 R4C  H7   C7   C8   120.11  3.000
 R4C  H7   C7   C10  120.19  3.000
 R4C  C8   C7   C10  119.70  3.000
 R4C  H8   C8   C9   119.67  3.000
 R4C  H8   C8   C7   120.16  3.000
 R4C  C9   C8   C7   120.17  3.000
 R4C  H9   C9   C8   119.24  3.000
 R4C  H9   C9   C12  120.36  3.000
 R4C  C8   C9   C12  120.40  3.000
 R4C  C14  C15  C16  133.16  3.000
 R4C  C16  C15  O1   117.74  3.000
 R4C  C14  C15  O1   108.91  3.000
 R4C  H11  C18  H10  106.72  3.000
 R4C  H11  C18  P1   109.92  3.000
 R4C  H10  C18  P1   107.43  3.000
 R4C  H11  C18  C17  110.38  3.000
 R4C  H10  C18  C17  108.88  3.000
 R4C  P1   C18  C17  113.26  3.000
 R4C  C19  P1   O2   107.76  3.000
 R4C  C19  P1   O3   108.33  3.000
 R4C  O2   P1   O3   120.10  3.000
 R4C  C19  P1   C18  100.97  3.000
 R4C  O3   P1   C18  108.06  3.000
 R4C  O2   P1   C18  109.93  3.000
 R4C  C24  C19  C20  118.48  3.000
 R4C  C24  C19  P1   120.69  3.000
 R4C  C20  C19  P1   120.82  3.000
 R4C  H13  C20  C21  118.84  3.000
 R4C  H13  C20  C19  119.89  3.000
 R4C  C21  C20  C19  121.27  3.000
 R4C  H14  C21  C22  121.05  3.000
 R4C  H14  C21  C20  120.10  3.000
 R4C  C22  C21  C20  118.85  3.000
 R4C  C23  C22  BR1  119.37  3.000
 R4C  BR1  C22  C21  119.36  3.000
 R4C  C23  C22  C21  121.27  3.000
 R4C  H15  C23  C24  120.10  3.000
 R4C  H15  C23  C22  121.06  3.000
 R4C  C24  C23  C22  118.84  3.000
 R4C  H16  C24  C23  118.83  3.000
 R4C  H16  C24  C19  119.88  3.000
 R4C  C23  C24  C19  121.29  3.000
 R4C  H17  N2   C26  116.54  3.000
 R4C  H17  N2   C25  119.73  3.000
 R4C  C26  N2   C25  123.53  3.000
 R4C  H18  C26  C27  108.96  3.000
 R4C  H18  C26  C30  109.34  3.000
 R4C  C27  C26  C30  109.52  3.000
 R4C  H18  C26  N2   108.80  3.000
 R4C  C27  C26  N2   112.38  3.000
 R4C  C30  C26  N2   107.81  3.000
 R4C  N3   C30  O7   123.91  3.000
 R4C  O7   C30  C26  121.59  3.000
 R4C  N3   C30  C26  114.43  3.000
 R4C  H21  C27  H20  108.42  3.000
 R4C  H21  C27  H19  107.92  3.000
 R4C  H20  C27  H19  108.49  3.000
 R4C  H21  C27  C26  111.07  3.000
 R4C  H20  C27  C26  110.84  3.000
 R4C  H19  C27  C26  110.01  3.000
 R4C  H22  N3   C31  116.83  3.000
 R4C  H22  N3   C30  119.71  3.000
 R4C  C31  N3   C30  123.46  3.000
 R4C  H23  C31  C32  109.01  3.000
 R4C  H23  C31  C35  108.97  3.000
 R4C  C32  C31  C35  109.78  3.000
 R4C  H23  C31  N3   108.63  3.000
 R4C  C35  C31  N3   107.95  3.000
 R4C  C32  C31  N3   112.44  3.000
 R4C  N4   C35  O10  123.76  3.000
 R4C  N4   C35  C31  114.67  3.000
 R4C  O10  C35  C31  121.53  3.000
 R4C  H26  C32  H25  108.13  3.000
 R4C  H26  C32  H24  108.45  3.000
 R4C  H25  C32  H24  107.91  3.000
 R4C  H26  C32  C31  110.92  3.000
 R4C  H25  C32  C31  110.29  3.000
 R4C  H24  C32  C31  111.04  3.000
 R4C  H28  N4   H27  117.36  3.000
 R4C  H28  N4   C35  120.51  3.000
 R4C  H27  N4   C35  122.12  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    0.00   0.0  0
 R4C  CONST_49  H28  N4   C35  C31  180.00   0.0  0
 R4C  Var_01    C17  C16  C15  O1   -96.34  30.0  2
 R4C  Var_02    C20  C19  P1   C18  -89.26  30.0  2
 R4C  Var_03    C19  P1   C18  C17  171.61  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

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

