# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:02:20 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc3cccc4ccccc34)cc1
#
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
 5VT  5VT  (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide  ligand  61  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5VT
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
 5VT  C2   C  CH2   0  -0.228   -3.3951  -0.6037   0.0989
 5VT  C3   C  C     0   0.557   -1.1302  -1.3003   0.6948
 5VT  C13  C  CH2   0  -0.367    3.2444   1.4902   0.4245
 5VT  C14  C  CR6   0   0.072    4.7445   1.5814   0.4928
 5VT  C15  C  CR16  0  -0.327    7.5413   1.7718   0.7031
 5VT  C16  C  CR16  0  -0.246    6.7377   2.3820   1.6227
 5VT  C17  C  CR16  0  -0.324    5.3355   2.2823   1.5116
 5VT  C18  C  CR66  0   0.112    6.9767   1.0386  -0.3684
 5VT  C19  C  CR66  0   0.094    5.5638   0.9372  -0.4800
 5VT  C20  C  CR16  0  -0.326    5.0273   0.2055  -1.5676
 5VT  C21  C  CR16  0  -0.250    5.8471  -0.3892  -2.4890
 5VT  C22  C  CR16  0  -0.260    7.2479  -0.2908  -2.3718
 5VT  C23  C  CR16  0  -0.311    7.7976   0.4098  -1.3337
 5VT  C24  C  CH2   0  -0.562   -4.3616  -0.7699  -1.0689
 5VT  C25  C  CR6   0   0.100   -5.6521  -0.0463  -0.8062
 5VT  C26  C  CR16  0  -0.293   -6.7397  -0.6949  -0.2374
 5VT  C27  C  CR6   0   0.366   -8.0336   1.3340  -0.2245
 5VT  C28  C  CR16  0  -0.328   -6.9488   2.0006  -0.7985
 5VT  C29  C  CR16  0  -0.369   -7.9236  -0.0253   0.0543
 5VT  C30  C  CR16  0  -0.287   -5.7815   1.3155  -1.0809
 5VT  N1   N  NH1   0  -0.648   -2.1600  -1.3132  -0.1583
 5VT  C4   C  CH1   0  -0.155    0.0442  -2.1847   0.2957
 5VT  N5   N  NT    0  -0.521    1.3072  -1.5998   0.6866
 5VT  C6   C  CH2   0  -0.475    0.0185  -3.5090   1.0729
 5VT  C7   C  CH2   0  -0.289    2.1346  -2.4890   1.4863
 5VT  C8   C  CH2   0  -0.474    1.4944  -3.8495   1.2451
 5VT  O9   O  O     0  -0.500   -1.1459  -0.6875   1.7519
 5VT  C10  C  C     0   0.766    1.6371  -0.3560   0.2624
 5VT  O11  O  O     0  -0.556    0.9268   0.2578  -0.5325
 5VT  N12  N  NH1   0  -0.685    2.8012   0.1514   0.7468
 5VT  O31  O  O2    0  -0.472   -9.1325   2.0765   0.0177
 5VT  C32  C  CH3   0  -0.436  -10.2510   1.4500   0.6125
 5VT  H1   H  HCH2  0   0.238   -3.1904   0.4586   0.2581
 5VT  H2   H  HCH2  0   0.238   -3.8591  -0.9788   1.0154
 5VT  H3   H  HCH2  0   0.259    2.8079   2.2283   1.1045
 5VT  H4   H  HCH2  0   0.259    2.8905   1.7422  -0.5752
 5VT  H5   H  HCR6  0   0.256    8.6196   1.8420   0.7810
 5VT  H6   H  HCR6  0   0.258    7.1699   2.9409   2.4422
 5VT  H7   H  HCR6  0   0.256    4.7136   2.7702   2.2527
 5VT  H8   H  HCR6  0   0.253    3.9558   0.1130  -1.6816
 5VT  H9   H  HCR6  0   0.259    5.4163  -0.9394  -3.3153
 5VT  H10  H  HCR6  0   0.258    7.8836  -0.7682  -3.1060
 5VT  H11  H  HCR6  0   0.256    8.8737   0.4947  -1.2384
 5VT  H12  H  HCH2  0   0.255   -3.8943  -0.3886  -1.9813
 5VT  H13  H  HCH2  0   0.256   -4.5547  -1.8336  -1.2309
 5VT  H14  H  HCR6  0   0.251   -6.6745  -1.7533  -0.0125
 5VT  H15  H  HCR6  0   0.260   -7.0308   3.0570  -1.0233
 5VT  H16  H  HCR6  0   0.276   -8.7409  -0.5797   0.4951
 5VT  H17  H  HCR6  0   0.250   -4.9533   1.8527  -1.5288
 5VT  H18  H  HNH1  0   0.403   -2.0682  -1.8142  -1.0276
 5VT  H19  H  HCH1  0   0.264    0.0186  -2.3791  -0.7828
 5VT  H20  H  HCH2  0   0.248   -0.4431  -3.3623   2.0518
 5VT  H21  H  HCH2  0   0.263   -0.5470  -4.2765   0.5473
 5VT  H22  H  HCH2  0   0.251    3.1757  -2.4629   1.1592
 5VT  H23  H  HCH2  0   0.240    2.1057  -2.2183   2.5473
 5VT  H24  H  HCH2  0   0.256    1.6761  -4.5458   2.0625
 5VT  H25  H  HCH2  0   0.244    1.8941  -4.2923   0.3308
 5VT  H26  H  HNH1  0   0.404    3.2384  -0.2810   1.5447
 5VT  H27  H  HCH3  0   0.227  -10.6591   0.6558  -0.0183
 5VT  H28  H  HCH3  0   0.227  -10.0121   1.0308   1.5934
 5VT  H29  H  HCH3  0   0.259  -11.0080   2.2204   0.7370

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
 5VT  C22  C21  aromatic  1.409  0.020  1.409
 5VT  C22  C23  aromatic  1.368  0.020  1.368
 5VT  C21  C20  aromatic  1.369  0.020  1.369
 5VT  C23  C18  aromatic  1.415  0.020  1.415
 5VT  C20  C19  aromatic  1.416  0.020  1.416
 5VT  C18  C19  aromatic  1.421  0.020  1.421
 5VT  C18  C15  aromatic  1.416  0.020  1.416
 5VT  C19  C14  aromatic  1.426  0.020  1.426
 5VT  C15  C16  aromatic  1.365  0.020  1.365
 5VT  C14  C13  single    1.504  0.020  1.504
 5VT  C14  C17  aromatic  1.371  0.020  1.371
 5VT  C16  C17  aromatic  1.410  0.020  1.410
 5VT  C13  N12  single    1.447  0.020  1.447
 5VT  N12  C10  single    1.359  0.020  1.359
 5VT  C10  O11  double    1.230  0.020  1.230
 5VT  C10  N5   single    1.355  0.020  1.355
 5VT  C7   N5   single    1.454  0.020  1.454
 5VT  C7   C8   single    1.523  0.020  1.523
 5VT  N5   C4   single    1.446  0.020  1.446
 5VT  C8   C6   single    1.524  0.020  1.524
 5VT  C4   C3   single    1.523  0.020  1.523
 5VT  C4   C6   single    1.536  0.020  1.536
 5VT  O9   C3   double    1.222  0.020  1.222
 5VT  C3   N1   single    1.337  0.020  1.337
 5VT  N1   C2   single    1.447  0.020  1.447
 5VT  C2   C24  single    1.525  0.020  1.525
 5VT  C24  C25  single    1.503  0.020  1.503
 5VT  C26  C29  aromatic  1.391  0.020  1.391
 5VT  C26  C25  aromatic  1.388  0.020  1.388
 5VT  C29  C27  aromatic  1.392  0.020  1.392
 5VT  C25  C30  aromatic  1.395  0.020  1.395
 5VT  C27  O31  single    1.348  0.020  1.348
 5VT  C27  C28  aromatic  1.397  0.020  1.397
 5VT  C30  C28  aromatic  1.383  0.020  1.383
 5VT  O31  C32  single    1.413  0.020  1.413
 5VT  C2   H1   single    0.970  0.020  1.090
 5VT  C2   H2   single    0.970  0.020  1.090
 5VT  C13  H3   single    0.970  0.020  1.090
 5VT  C13  H4   single    0.970  0.020  1.090
 5VT  C15  H5   single    0.930  0.020  1.080
 5VT  C16  H6   single    0.930  0.020  1.080
 5VT  C17  H7   single    0.930  0.020  1.080
 5VT  C20  H8   single    0.930  0.020  1.080
 5VT  C21  H9   single    0.930  0.020  1.080
 5VT  C22  H10  single    0.930  0.020  1.080
 5VT  C23  H11  single    0.930  0.020  1.080
 5VT  C24  H12  single    0.970  0.020  1.090
 5VT  C24  H13  single    0.970  0.020  1.090
 5VT  C26  H14  single    0.930  0.020  1.080
 5VT  C28  H15  single    0.930  0.020  1.080
 5VT  C29  H16  single    0.930  0.020  1.080
 5VT  C30  H17  single    0.930  0.020  1.080
 5VT  N1   H18  single    0.860  0.020  1.020
 5VT  C4   H19  single    0.970  0.020  1.090
 5VT  C6   H20  single    0.970  0.020  1.090
 5VT  C6   H21  single    0.970  0.020  1.090
 5VT  C7   H22  single    0.970  0.020  1.090
 5VT  C7   H23  single    0.970  0.020  1.090
 5VT  C8   H24  single    0.970  0.020  1.090
 5VT  C8   H25  single    0.970  0.020  1.090
 5VT  N12  H26  single    0.860  0.020  1.020
 5VT  C32  H27  single    0.970  0.020  1.090
 5VT  C32  H28  single    0.970  0.020  1.090
 5VT  C32  H29  single    0.970  0.020  1.090

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
 5VT  H2   C2   H1   106.90  3.000
 5VT  H2   C2   N1   110.05  3.000
 5VT  H1   C2   N1   110.02  3.000
 5VT  H2   C2   C24  109.60  3.000
 5VT  H1   C2   C24  109.64  3.000
 5VT  N1   C2   C24  110.56  3.000
 5VT  O9   C3   C4   121.85  3.000
 5VT  O9   C3   N1   123.15  3.000
 5VT  C4   C3   N1   114.89  3.000
 5VT  H4   C13  H3   106.53  3.000
 5VT  H4   C13  N12  108.59  3.000
 5VT  H3   C13  N12  111.32  3.000
 5VT  H4   C13  C14  110.57  3.000
 5VT  H3   C13  C14  109.18  3.000
 5VT  N12  C13  C14  110.57  3.000
 5VT  C19  C14  C17  119.38  3.000
 5VT  C17  C14  C13  119.65  3.000
 5VT  C19  C14  C13  120.97  3.000
 5VT  H5   C15  C18  119.00  3.000
 5VT  H5   C15  C16  120.56  3.000
 5VT  C18  C15  C16  120.43  3.000
 5VT  H6   C16  C17  119.56  3.000
 5VT  H6   C16  C15  120.39  3.000
 5VT  C17  C16  C15  120.05  3.000
 5VT  H7   C17  C16  119.01  3.000
 5VT  H7   C17  C14  119.42  3.000
 5VT  C16  C17  C14  121.56  3.000
 5VT  C23  C18  C19  119.45  3.000
 5VT  C19  C18  C15  119.54  3.000
 5VT  C23  C18  C15  121.01  3.000
 5VT  C20  C19  C18  118.29  3.000
 5VT  C18  C19  C14  119.05  3.000
 5VT  C20  C19  C14  122.66  3.000
 5VT  H8   C20  C21  119.02  3.000
 5VT  H8   C20  C19  120.03  3.000
 5VT  C21  C20  C19  120.95  3.000
 5VT  H9   C21  C22  119.65  3.000
 5VT  H9   C21  C20  119.75  3.000
 5VT  C22  C21  C20  120.60  3.000
 5VT  H10  C22  C23  120.32  3.000
 5VT  H10  C22  C21  119.78  3.000
 5VT  C23  C22  C21  119.90  3.000
 5VT  H11  C23  C22  120.40  3.000
 5VT  H11  C23  C18  118.78  3.000
 5VT  C22  C23  C18  120.82  3.000
 5VT  H13  C24  H12  106.92  3.000
 5VT  H13  C24  C25  110.04  3.000
 5VT  H12  C24  C25  110.17  3.000
 5VT  H13  C24  C2   109.36  3.000
 5VT  H12  C24  C2   109.27  3.000
 5VT  C25  C24  C2   110.97  3.000
 5VT  C30  C25  C26  117.65  3.000
 5VT  C30  C25  C24  121.01  3.000
 5VT  C26  C25  C24  121.30  3.000
 5VT  H14  C26  C29  118.54  3.000
 5VT  H14  C26  C25  119.61  3.000
 5VT  C29  C26  C25  121.86  3.000
 5VT  O31  C27  C29  124.49  3.000
 5VT  O31  C27  C28  116.37  3.000
 5VT  C29  C27  C28  119.15  3.000
 5VT  H15  C28  C30  120.32  3.000
 5VT  H15  C28  C27  119.47  3.000
 5VT  C30  C28  C27  120.21  3.000
 5VT  H16  C29  C27  121.50  3.000
 5VT  H16  C29  C26  118.81  3.000
 5VT  C27  C29  C26  119.69  3.000
 5VT  H17  C30  C28  118.94  3.000
 5VT  H17  C30  C25  119.61  3.000
 5VT  C28  C30  C25  121.45  3.000
 5VT  H18  N1   C3   119.01  3.000
 5VT  H18  N1   C2   118.35  3.000
 5VT  C3   N1   C2   122.61  3.000
 5VT  H19  C4   C6   110.15  3.000
 5VT  H19  C4   N5   110.99  3.000
 5VT  C6   C4   N5   103.10  3.000
 5VT  H19  C4   C3   110.05  3.000
 5VT  C6   C4   C3   110.80  3.000
 5VT  N5   C4   C3   111.58  3.000
 5VT  C10  N5   C7   126.51  3.000
 5VT  C7   N5   C4   113.48  3.000
 5VT  C10  N5   C4   119.97  3.000
 5VT  H21  C6   H20  107.93  3.000
 5VT  H21  C6   C8   113.58  3.000
 5VT  H20  C6   C8   109.75  3.000
 5VT  H21  C6   C4   111.86  3.000
 5VT  H20  C6   C4   110.17  3.000
 5VT  C8   C6   C4   103.51  3.000
 5VT  H23  C7   H22  108.03  3.000
 5VT  H23  C7   C8   111.29  3.000
 5VT  H22  C7   C8   112.02  3.000
 5VT  H23  C7   N5   111.50  3.000
 5VT  H22  C7   N5   111.30  3.000
 5VT  C8   C7   N5   102.71  3.000
 5VT  H25  C8   H24  107.95  3.000
 5VT  H25  C8   C7   109.95  3.000
 5VT  H24  C8   C7   112.47  3.000
 5VT  H25  C8   C6   110.51  3.000
 5VT  H24  C8   C6   112.90  3.000
 5VT  C7   C8   C6   103.02  3.000
 5VT  N12  C10  O11  122.59  3.000
 5VT  O11  C10  N5   121.31  3.000
 5VT  N12  C10  N5   116.08  3.000
 5VT  H26  N12  C10  119.59  3.000
 5VT  H26  N12  C13  116.15  3.000
 5VT  C10  N12  C13  121.90  3.000
 5VT  C32  O31  C27  118.46  3.000
 5VT  H29  C32  H28  108.73  3.000
 5VT  H29  C32  H27  108.72  3.000
 5VT  H28  C32  H27  108.71  3.000
 5VT  H29  C32  O31  106.57  3.000
 5VT  H28  C32  O31  112.00  3.000
 5VT  H27  C32  O31  112.00  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
 5VT  CONST_01  C21  C20  C19  C14   180.00   0.0  0
 5VT  CONST_02  C23  C18  C19  C14   180.00   0.0  0
 5VT  CONST_03  C15  C18  C19  C14     0.00   0.0  0
 5VT  CONST_04  C15  C16  C17  C14     0.00   0.0  0
 5VT  CONST_05  C22  C23  C18  C15   180.00   0.0  0
 5VT  CONST_06  C20  C19  C18  C15   180.00   0.0  0
 5VT  CONST_07  C23  C18  C15  C16   180.00   0.0  0
 5VT  CONST_08  C19  C18  C15  C16     0.00   0.0  0
 5VT  CONST_09  C19  C14  C17  C16     0.00   0.0  0
 5VT  CONST_10  C20  C19  C14  C17   180.00   0.0  0
 5VT  CONST_11  C18  C19  C14  C17     0.00   0.0  0
 5VT  CONST_12  C18  C15  C16  C17     0.00   0.0  0
 5VT  CONST_13  C21  C22  C23  C18     0.00   0.0  0
 5VT  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 5VT  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 5VT  CONST_16  C22  C23  C18  C19     0.00   0.0  0
 5VT  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 5VT  CONST_18  C23  C18  C19  C20     0.00   0.0  0
 5VT  CONST_19  C27  C29  C26  C25     0.00   0.0  0
 5VT  CONST_20  C27  C28  C30  C25     0.00   0.0  0
 5VT  CONST_21  C28  C27  C29  C26     0.00   0.0  0
 5VT  CONST_22  C28  C30  C25  C26     0.00   0.0  0
 5VT  CONST_23  C30  C25  C26  C29     0.00   0.0  0
 5VT  CONST_24  C30  C28  C27  C29     0.00   0.0  0
 5VT  CONST_25  C20  C19  C14  C13     0.00   0.0  0
 5VT  CONST_26  C18  C19  C14  C13   180.00   0.0  0
 5VT  CONST_27  C16  C17  C14  C13   180.00   0.0  0
 5VT  CONST_28  C29  C26  C25  C24   180.00   0.0  0
 5VT  CONST_29  C28  C30  C25  C24   180.00   0.0  0
 5VT  CONST_30  O31  C27  C29  C26   180.00   0.0  0
 5VT  CONST_31  O31  C27  C28  C30   180.00   0.0  0
 5VT  CONST_32  H8   C20  C19  C14     0.00   0.0  0
 5VT  CONST_33  H6   C16  C17  C14   180.00   0.0  0
 5VT  CONST_34  H11  C23  C18  C15     0.00   0.0  0
 5VT  CONST_35  H7   C17  C16  C15   180.00   0.0  0
 5VT  CONST_36  H5   C15  C16  C17   180.00   0.0  0
 5VT  CONST_37  H10  C22  C23  C18   180.00   0.0  0
 5VT  CONST_38  H9   C21  C20  C19   180.00   0.0  0
 5VT  CONST_39  H16  C29  C26  C25   180.00   0.0  0
 5VT  CONST_40  H15  C28  C30  C25   180.00   0.0  0
 5VT  CONST_41  H17  C30  C25  C26   180.00   0.0  0
 5VT  CONST_42  H14  C26  C29  C27   180.00   0.0  0
 5VT  CONST_43  O11  C10  N5   C4      0.00   0.0  0
 5VT  CONST_44  O11  C10  N5   C7    180.00   0.0  0
 5VT  CONST_45  N12  C10  N5   C4    180.00   0.0  0
 5VT  CONST_46  N12  C10  N5   C7      0.00   0.0  0
 5VT  CONST_47  C4   C3   N1   C2    180.00   0.0  0
 5VT  CONST_48  N5   C10  N12  C13   180.00   0.0  0
 5VT  CONST_49  H18  N1   C3   C4      0.00   0.0  0
 5VT  CONST_51  O9   C3   N1   C2      0.00   0.0  0
 5VT  CONST_52  O11  C10  N12  C13     0.00   0.0  0
 5VT  Var_01    C8   C7   N5   C4     16.21  30.0  1
 5VT  Var_02    C7   C8   C6   C4     37.66  30.0  1
 5VT  Var_03    C6   C8   C7   N5    -32.77  30.0  1
 5VT  Var_04    C26  C25  C24  C2    -93.43  30.0  2
 5VT  Var_05    N12  C13  C14  C17  -109.08  30.0  2
 5VT  Var_06    C10  N12  C13  C14  -152.84  30.0  3
 5VT  Var_07    N1   C2   C24  C25   179.51  30.0  1
 5VT  Var_08    H27  C32  O31  C27   -62.37  30.0  3
 5VT  Var_09    C24  C2   N1   C3    178.26  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
 5VT  chir_01  C4  N5  C3  C6  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
 5VT  plan-1  C24  0.020
 5VT  plan-1  C25  0.020
 5VT  plan-1  C26  0.020
 5VT  plan-1  C27  0.020
 5VT  plan-1  C28  0.020
 5VT  plan-1  C29  0.020
 5VT  plan-1  C30  0.020
 5VT  plan-1  O31  0.020
 5VT  plan-1  H14  0.020
 5VT  plan-1  H15  0.020
 5VT  plan-1  H16  0.020
 5VT  plan-1  H17  0.020
 5VT  plan-2  C13  0.020
 5VT  plan-2  C14  0.020
 5VT  plan-2  C15  0.020
 5VT  plan-2  C16  0.020
 5VT  plan-2  C17  0.020
 5VT  plan-2  C18  0.020
 5VT  plan-2  C19  0.020
 5VT  plan-2  C20  0.020
 5VT  plan-2  C21  0.020
 5VT  plan-2  C22  0.020
 5VT  plan-2  C23  0.020
 5VT  plan-2  H5   0.020
 5VT  plan-2  H6   0.020
 5VT  plan-2  H7   0.020
 5VT  plan-2  H8   0.020
 5VT  plan-2  H9   0.020
 5VT  plan-2  H10  0.020
 5VT  plan-2  H11  0.020
 5VT  plan-3  C13  0.020
 5VT  plan-3  C4   0.020
 5VT  plan-3  N5   0.020
 5VT  plan-3  C7   0.020
 5VT  plan-3  C10  0.020
 5VT  plan-3  O11  0.020
 5VT  plan-3  N12  0.020
 5VT  plan-3  H26  0.020
 5VT  plan-4  C2   0.020
 5VT  plan-4  C3   0.020
 5VT  plan-4  N1   0.020
 5VT  plan-4  C4   0.020
 5VT  plan-4  O9   0.020
 5VT  plan-4  H18  0.020

