# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:37:28 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
#
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
 V2A  V2A  'tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate'  ligand  69  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V2A
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
 V2A  C10  C  CH2   0  -0.519  -0.3264  -11.9398  60.1020
 V2A  C16  C  CR16  0  -0.306  -2.0170  -13.6111  60.9312
 V2A  C26  C  CR6   0   0.090  -0.2484  -13.2187  52.4096
 V2A  C28  C  CH2   0  -0.535  -1.7525  -15.1229  53.2635
 V2A  O24  O  O     0  -0.492   0.6900   -9.6774  55.4908
 V2A  C02  C  CR6   0   0.280   0.4552  -12.5674  51.3715
 V2A  C03  C  CR16  0  -0.317   1.1416  -11.3786  51.6537
 V2A  C04  C  CR16  0  -0.288   1.1413  -10.8415  52.9238
 V2A  C05  C  CR6   0  -0.038   0.4740  -11.4834  53.9637
 V2A  C06  C  C     0   0.540   0.4896  -10.8739  55.3132
 V2A  C08  C  CH1   0  -0.139   0.2309  -11.2000  57.7042
 V2A  C09  C  CH2   0  -0.481  -0.0633  -12.3641  58.6569
 V2A  C11  C  CR6   0   0.138  -0.7126  -13.1201  60.9503
 V2A  C12  C  CR16  0  -0.315   0.2294  -13.7681  61.7447
 V2A  C13  C  CR16  0  -0.239  -0.1203  -14.8785  62.5030
 V2A  C14  C  CR16  0  -0.272  -1.4225  -15.3589  62.4754
 V2A  C15  C  CR16  0  -0.240  -2.3715  -14.7203  61.6865
 V2A  C17  C  C     0   0.599   1.5661  -10.5521  58.0618
 V2A  C19  C  CT    0   0.179   2.4727   -8.7552  59.4583
 V2A  C20  C  CH3   0  -0.658   1.7372   -7.7399  60.3230
 V2A  C21  C  CH3   0  -0.668   3.2862   -8.0427  58.3860
 V2A  C22  C  CH3   0  -0.680   3.3434   -9.6479  60.3340
 V2A  C25  C  CR16  0  -0.382  -0.2165  -12.6635  53.6769
 V2A  C29  C  CR6   0   0.124  -2.5286  -16.3337  52.8262
 V2A  C30  C  CR16  0  -0.297  -3.8036  -16.2056  52.2782
 V2A  C31  C  CR16  0  -0.322  -4.5222  -17.3067  51.8419
 V2A  C32  C  CR6   0   0.335  -3.9704  -18.5816  51.9470
 V2A  C34  C  CR16  0  -0.369  -2.6975  -18.7298  52.4895
 V2A  C35  C  CR16  0  -0.303  -1.9928  -17.6135  52.9200
 V2A  N01  N  NH2   0  -0.856   0.5055  -13.1056  50.1146
 V2A  N07  N  NH1   0  -0.672   0.2613  -11.7013  56.3555
 V2A  O18  O  O2    0  -0.469   1.3838   -9.5134  58.8516
 V2A  O23  O  O     0  -0.452   2.6262  -10.9944  57.6994
 V2A  O33  O  OH1   0  -0.636  -4.7086  -19.6270  51.5168
 V2A  H1   H  HCH2  0   0.249   0.5560  -11.4622  60.5310
 V2A  H2   H  HCH2  0   0.252  -1.1238  -11.1921  60.1180
 V2A  H3   H  HCR6  0   0.247  -2.7649  -13.1180  60.3204
 V2A  H4   H  HCH2  0   0.247  -1.0388  -15.4040  54.0421
 V2A  H5   H  HCH2  0   0.247  -2.4360  -14.3976  53.7133
 V2A  H6   H  HCR6  0   0.259   1.6783  -10.8762  50.8577
 V2A  H7   H  HCR6  0   0.252   1.6739   -9.9180  53.1102
 V2A  H8   H  HCH1  0   0.274  -0.5638  -10.4558  57.8034
 V2A  H9   H  HCH2  0   0.265  -0.9493  -12.8789  58.2759
 V2A  H10  H  HCH2  0   0.254   0.7606  -13.0831  58.6203
 V2A  H11  H  HCR6  0   0.245   1.2482  -13.3993  61.7742
 V2A  H12  H  HCR6  0   0.254   0.6244  -15.3655  63.1194
 V2A  H13  H  HCR6  0   0.254  -1.6972  -16.2233  63.0660
 V2A  H14  H  HCR6  0   0.254  -3.3908  -15.0844  61.6620
 V2A  H15  H  HCH3  0   0.239   1.1147   -8.2346  61.0705
 V2A  H16  H  HCH3  0   0.232   2.4556   -7.1116  60.8486
 V2A  H17  H  HCH3  0   0.240   1.1017   -7.0896  59.7204
 V2A  H18  H  HCH3  0   0.237   3.9857   -7.3583  58.8679
 V2A  H19  H  HCH3  0   0.246   3.8637   -8.7335  57.7758
 V2A  H20  H  HCH3  0   0.238   2.6407   -7.4538  57.7330
 V2A  H21  H  HCH3  0   0.238   2.7377  -10.2234  61.0362
 V2A  H22  H  HCH3  0   0.249   3.9574  -10.3348  59.7565
 V2A  H23  H  HCH3  0   0.242   4.0125   -9.0184  60.9215
 V2A  H24  H  HCR6  0   0.252  -0.7778  -13.1512  54.4639
 V2A  H25  H  HCH2  0   0.248  -1.7389  -14.2698  51.2990
 V2A  H26  H  HCH2  0   0.252  -0.3233  -15.2179  51.6672
 V2A  H27  H  HCR6  0   0.247  -4.2514  -15.2219  52.1908
 V2A  H28  H  HCR6  0   0.260  -5.5131  -17.1813  51.4230
 V2A  H29  H  HCR6  0   0.267  -2.2544  -19.7149  52.5850
 V2A  H30  H  HCR6  0   0.249  -1.0044  -17.7518  53.3434
 V2A  H31  H  HNH2  0   0.393  -0.2284  -13.7366  49.8390
 V2A  H32  H  HNH2  0   0.389   0.7852  -12.4878  49.3702
 V2A  H33  H  HNH1  0   0.408   0.3134  -12.6983  56.2223
 V2A  H34  H  HOH1  0   0.472  -4.2231  -20.4505  51.6368
 V2A  C27  C  CH2   0  -0.493  -1.0112  -14.4784  52.0933

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
 V2A  N01  C02  single    1.368  0.020  1.368
 V2A  O33  C32  single    1.350  0.020  1.350
 V2A  C02  C03  aromatic  1.401  0.020  1.401
 V2A  C02  C26  aromatic  1.413  0.020  1.413
 V2A  C32  C31  aromatic  1.393  0.020  1.393
 V2A  C32  C34  aromatic  1.392  0.020  1.392
 V2A  C03  C04  aromatic  1.379  0.020  1.379
 V2A  C31  C30  aromatic  1.385  0.020  1.385
 V2A  C27  C26  single    1.506  0.020  1.506
 V2A  C27  C28  single    1.528  0.020  1.528
 V2A  C34  C35  aromatic  1.389  0.020  1.389
 V2A  C30  C29  aromatic  1.394  0.020  1.394
 V2A  C26  C25  aromatic  1.384  0.020  1.384
 V2A  C35  C29  aromatic  1.391  0.020  1.391
 V2A  C29  C28  single    1.503  0.020  1.503
 V2A  C04  C05  aromatic  1.392  0.020  1.392
 V2A  C25  C05  aromatic  1.397  0.020  1.397
 V2A  C05  C06  single    1.481  0.020  1.481
 V2A  C06  O24  double    1.226  0.020  1.226
 V2A  C06  N07  single    1.350  0.020  1.350
 V2A  N07  C08  single    1.439  0.020  1.439
 V2A  C08  C17  single    1.527  0.020  1.527
 V2A  C08  C09  single    1.533  0.020  1.533
 V2A  O23  C17  double    1.204  0.020  1.204
 V2A  C21  C19  single    1.523  0.020  1.523
 V2A  C17  O18  single    1.318  0.020  1.318
 V2A  C09  C10  single    1.529  0.020  1.529
 V2A  O18  C19  single    1.459  0.020  1.459
 V2A  C19  C20  single    1.523  0.020  1.523
 V2A  C19  C22  single    1.524  0.020  1.524
 V2A  C10  C11  single    1.504  0.020  1.504
 V2A  C11  C16  aromatic  1.394  0.020  1.394
 V2A  C11  C12  aromatic  1.392  0.020  1.392
 V2A  C16  C15  aromatic  1.388  0.020  1.388
 V2A  C12  C13  aromatic  1.389  0.020  1.389
 V2A  C15  C14  aromatic  1.390  0.020  1.390
 V2A  C13  C14  aromatic  1.388  0.020  1.388
 V2A  C10  H1   single    0.970  0.020  1.090
 V2A  C10  H2   single    0.970  0.020  1.090
 V2A  C16  H3   single    0.930  0.020  1.080
 V2A  C28  H4   single    0.970  0.020  1.090
 V2A  C28  H5   single    0.970  0.020  1.090
 V2A  C03  H6   single    0.930  0.020  1.080
 V2A  C04  H7   single    0.930  0.020  1.080
 V2A  C08  H8   single    0.970  0.020  1.090
 V2A  C09  H9   single    0.970  0.020  1.090
 V2A  C09  H10  single    0.970  0.020  1.090
 V2A  C12  H11  single    0.930  0.020  1.080
 V2A  C13  H12  single    0.930  0.020  1.080
 V2A  C14  H13  single    0.930  0.020  1.080
 V2A  C15  H14  single    0.930  0.020  1.080
 V2A  C20  H15  single    0.970  0.020  1.090
 V2A  C20  H16  single    0.970  0.020  1.090
 V2A  C20  H17  single    0.970  0.020  1.090
 V2A  C21  H18  single    0.970  0.020  1.090
 V2A  C21  H19  single    0.970  0.020  1.090
 V2A  C21  H20  single    0.970  0.020  1.090
 V2A  C22  H21  single    0.970  0.020  1.090
 V2A  C22  H22  single    0.970  0.020  1.090
 V2A  C22  H23  single    0.970  0.020  1.090
 V2A  C25  H24  single    0.930  0.020  1.080
 V2A  C27  H25  single    0.970  0.020  1.090
 V2A  C27  H26  single    0.970  0.020  1.090
 V2A  C30  H27  single    0.930  0.020  1.080
 V2A  C31  H28  single    0.930  0.020  1.080
 V2A  C34  H29  single    0.930  0.020  1.080
 V2A  C35  H30  single    0.930  0.020  1.080
 V2A  N01  H31  single    0.890  0.020  1.040
 V2A  N01  H32  single    0.890  0.020  1.040
 V2A  N07  H33  single    0.860  0.020  1.020
 V2A  O33  H34  single    0.850  0.020  0.980

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
 V2A  H2   C10  H1   106.54  3.000
 V2A  H2   C10  C11  109.95  3.000
 V2A  H1   C10  C11  109.23  3.000
 V2A  H2   C10  C09  109.22  3.000
 V2A  H1   C10  C09  110.73  3.000
 V2A  C11  C10  C09  111.08  3.000
 V2A  H3   C16  C15  119.59  3.000
 V2A  H3   C16  C11  119.54  3.000
 V2A  C15  C16  C11  120.87  3.000
 V2A  C27  C26  C25  122.65  3.000
 V2A  C25  C26  C02  118.45  3.000
 V2A  C27  C26  C02  118.90  3.000
 V2A  H5   C28  H4   106.60  3.000
 V2A  H5   C28  C29  109.35  3.000
 V2A  H4   C28  C29  109.71  3.000
 V2A  H5   C28  C27  109.79  3.000
 V2A  H4   C28  C27  109.71  3.000
 V2A  C29  C28  C27  111.56  3.000
 V2A  N01  C02  C03  120.04  3.000
 V2A  C03  C02  C26  119.14  3.000
 V2A  N01  C02  C26  120.79  3.000
 V2A  H6   C03  C04  119.74  3.000
 V2A  H6   C03  C02  119.21  3.000
 V2A  C04  C03  C02  121.05  3.000
 V2A  H7   C04  C05  120.04  3.000
 V2A  H7   C04  C03  119.40  3.000
 V2A  C05  C04  C03  120.56  3.000
 V2A  C25  C05  C06  122.68  3.000
 V2A  C06  C05  C04  119.07  3.000
 V2A  C25  C05  C04  118.23  3.000
 V2A  N07  C06  C05  116.72  3.000
 V2A  N07  C06  O24  120.92  3.000
 V2A  C05  C06  O24  122.36  3.000
 V2A  H8   C08  N07  109.72  3.000
 V2A  H8   C08  C17  109.01  3.000
 V2A  N07  C08  C17  110.41  3.000
 V2A  H8   C08  C09  108.73  3.000
 V2A  C17  C08  C09  110.16  3.000
 V2A  N07  C08  C09  108.79  3.000
 V2A  H10  C09  H9   106.80  3.000
 V2A  H10  C09  C08  109.50  3.000
 V2A  H9   C09  C08  107.25  3.000
 V2A  H10  C09  C10  110.09  3.000
 V2A  H9   C09  C10  108.70  3.000
 V2A  C08  C09  C10  114.19  3.000
 V2A  C12  C11  C16  118.49  3.000
 V2A  C12  C11  C10  120.89  3.000
 V2A  C16  C11  C10  120.60  3.000
 V2A  H11  C12  C13  119.58  3.000
 V2A  H11  C12  C11  119.55  3.000
 V2A  C13  C12  C11  120.87  3.000
 V2A  H12  C13  C14  120.06  3.000
 V2A  H12  C13  C12  119.82  3.000
 V2A  C14  C13  C12  120.12  3.000
 V2A  H13  C14  C15  120.23  3.000
 V2A  H13  C14  C13  120.24  3.000
 V2A  C15  C14  C13  119.53  3.000
 V2A  H14  C15  C14  120.09  3.000
 V2A  H14  C15  C16  119.80  3.000
 V2A  C14  C15  C16  120.12  3.000
 V2A  O23  C17  O18  126.27  3.000
 V2A  O18  C17  C08  110.73  3.000
 V2A  O23  C17  C08  122.92  3.000
 V2A  O18  C19  C22  111.16  3.000
 V2A  C22  C19  C21  111.93  3.000
 V2A  O18  C19  C21  110.43  3.000
 V2A  C22  C19  C20  109.89  3.000
 V2A  O18  C19  C20  102.83  3.000
 V2A  C21  C19  C20  110.23  3.000
 V2A  H17  C20  H16  107.87  3.000
 V2A  H17  C20  H15  108.44  3.000
 V2A  H16  C20  H15  107.89  3.000
 V2A  H17  C20  C19  111.41  3.000
 V2A  H16  C20  C19  109.87  3.000
 V2A  H15  C20  C19  111.23  3.000
 V2A  H20  C21  H19  108.74  3.000
 V2A  H20  C21  H18  107.77  3.000
 V2A  H19  C21  H18  107.81  3.000
 V2A  H20  C21  C19  110.98  3.000
 V2A  H19  C21  C19  112.42  3.000
 V2A  H18  C21  C19  108.97  3.000
 V2A  H23  C22  H22  107.72  3.000
 V2A  H23  C22  H21  107.36  3.000
 V2A  H22  C22  H21  108.78  3.000
 V2A  H23  C22  C19  108.79  3.000
 V2A  H22  C22  C19  112.80  3.000
 V2A  H21  C22  C19  111.20  3.000
 V2A  H24  C25  C05  119.18  3.000
 V2A  H24  C25  C26  118.23  3.000
 V2A  C05  C25  C26  122.56  3.000
 V2A  C35  C29  C30  117.62  3.000
 V2A  C35  C29  C28  121.52  3.000
 V2A  C30  C29  C28  120.84  3.000
 V2A  H27  C30  C31  118.78  3.000
 V2A  H27  C30  C29  119.53  3.000
 V2A  C31  C30  C29  121.69  3.000
 V2A  H28  C31  C32  119.83  3.000
 V2A  H28  C31  C30  120.29  3.000
 V2A  C32  C31  C30  119.88  3.000
 V2A  O33  C32  C34  122.81  3.000
 V2A  C34  C32  C31  119.28  3.000
 V2A  O33  C32  C31  117.90  3.000
 V2A  H29  C34  C35  119.71  3.000
 V2A  H29  C34  C32  120.32  3.000
 V2A  C35  C34  C32  119.97  3.000
 V2A  H30  C35  C34  118.77  3.000
 V2A  H30  C35  C29  119.68  3.000
 V2A  C34  C35  C29  121.56  3.000
 V2A  H32  N01  H31  112.63  3.000
 V2A  H32  N01  C02  116.61  3.000
 V2A  H31  N01  C02  118.12  3.000
 V2A  H33  N07  C08  118.02  3.000
 V2A  H33  N07  C06  119.71  3.000
 V2A  C08  N07  C06  120.91  3.000
 V2A  C19  O18  C17  123.76  3.000
 V2A  H34  O33  C32  110.28  3.000
 V2A  H26  C27  H25  105.25  3.000
 V2A  H26  C27  C28  108.52  3.000
 V2A  H25  C27  C28  108.23  3.000
 V2A  H26  C27  C26  109.15  3.000
 V2A  H25  C27  C26  109.20  3.000
 V2A  C28  C27  C26  115.96  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
 V2A  CONST_01  C13  C12  C11  C16     0.00   0.0  0
 V2A  CONST_02  C13  C14  C15  C16     0.00   0.0  0
 V2A  CONST_03  C04  C03  C02  C26     0.00   0.0  0
 V2A  CONST_04  C04  C05  C25  C26     0.00   0.0  0
 V2A  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 V2A  CONST_06  C05  C25  C26  C02     0.00   0.0  0
 V2A  CONST_07  C25  C26  C02  C03     0.00   0.0  0
 V2A  CONST_08  C25  C05  C04  C03     0.00   0.0  0
 V2A  CONST_09  C14  C15  C16  C11     0.00   0.0  0
 V2A  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 V2A  CONST_11  C15  C16  C11  C12     0.00   0.0  0
 V2A  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 V2A  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 V2A  CONST_14  C32  C34  C35  C29     0.00   0.0  0
 V2A  CONST_15  C34  C32  C31  C30     0.00   0.0  0
 V2A  CONST_16  C34  C35  C29  C30     0.00   0.0  0
 V2A  CONST_17  C35  C34  C32  C31     0.00   0.0  0
 V2A  CONST_18  C35  C29  C30  C31     0.00   0.0  0
 V2A  CONST_19  C15  C16  C11  C10   180.00   0.0  0
 V2A  CONST_20  C13  C12  C11  C10   180.00   0.0  0
 V2A  CONST_21  C06  C05  C25  C26   180.00   0.0  0
 V2A  CONST_22  C31  C30  C29  C28   180.00   0.0  0
 V2A  CONST_23  C34  C35  C29  C28   180.00   0.0  0
 V2A  CONST_24  C27  C26  C02  C03   180.00   0.0  0
 V2A  CONST_25  C06  C05  C04  C03   180.00   0.0  0
 V2A  CONST_26  N01  C02  C03  C04   180.00   0.0  0
 V2A  CONST_27  C27  C26  C25  C05   180.00   0.0  0
 V2A  CONST_28  N01  C02  C26  C25   180.00   0.0  0
 V2A  CONST_29  O33  C32  C31  C30   180.00   0.0  0
 V2A  CONST_30  O33  C32  C34  C35   180.00   0.0  0
 V2A  CONST_31  H11  C12  C11  C16   180.00   0.0  0
 V2A  CONST_32  H13  C14  C15  C16   180.00   0.0  0
 V2A  CONST_33  H6   C03  C02  C26   180.00   0.0  0
 V2A  CONST_34  H7   C04  C03  C02   180.00   0.0  0
 V2A  CONST_35  H24  C25  C26  C02   180.00   0.0  0
 V2A  CONST_36  H14  C15  C16  C11   180.00   0.0  0
 V2A  CONST_37  H12  C13  C12  C11   180.00   0.0  0
 V2A  CONST_38  H3   C16  C11  C12   180.00   0.0  0
 V2A  CONST_39  H28  C31  C30  C29   180.00   0.0  0
 V2A  CONST_40  H29  C34  C35  C29   180.00   0.0  0
 V2A  CONST_41  H30  C35  C29  C30   180.00   0.0  0
 V2A  CONST_42  H27  C30  C31  C32   180.00   0.0  0
 V2A  CONST_45  C08  N07  C06  C05   180.00   0.0  0
 V2A  CONST_46  H33  N07  C06  C05     0.00   0.0  0
 V2A  CONST_47  C08  N07  C06  O24     0.00   0.0  0
 V2A  Var_01    C09  C10  C11  C16   -80.48  30.0  2
 V2A  Var_02    C29  C28  C27  C26   177.41  30.0  3
 V2A  Var_03    C02  C26  C27  C28  -179.72  30.0  2
 V2A  Var_04    C04  C05  C06  O24    22.89  30.0  2
 V2A  Var_05    C30  C29  C28  C27   -83.93  30.0  2
 V2A  Var_06    C11  C10  C09  C08   175.52  30.0  3
 V2A  Var_07    C21  C19  O18  C17    65.66  30.0  3
 V2A  Var_08    O23  C17  O18  C19    -2.36  30.0  2
 V2A  Var_09    H18  C21  C19  C20    57.88  30.0  3
 V2A  Var_10    H21  C22  C19  C20    62.50  30.0  3
 V2A  Var_11    H15  C20  C19  C21   177.56  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
 V2A  chir_01  C08  N07  C17  C09  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
 V2A  plan-1  C26  0.020
 V2A  plan-1  C02  0.020
 V2A  plan-1  C03  0.020
 V2A  plan-1  C04  0.020
 V2A  plan-1  C05  0.020
 V2A  plan-1  C06  0.020
 V2A  plan-1  C25  0.020
 V2A  plan-1  N01  0.020
 V2A  plan-1  H6   0.020
 V2A  plan-1  H7   0.020
 V2A  plan-1  H24  0.020
 V2A  plan-1  C27  0.020
 V2A  plan-2  C10  0.020
 V2A  plan-2  C16  0.020
 V2A  plan-2  C11  0.020
 V2A  plan-2  C12  0.020
 V2A  plan-2  C13  0.020
 V2A  plan-2  C14  0.020
 V2A  plan-2  C15  0.020
 V2A  plan-2  H3   0.020
 V2A  plan-2  H11  0.020
 V2A  plan-2  H12  0.020
 V2A  plan-2  H13  0.020
 V2A  plan-2  H14  0.020
 V2A  plan-3  C28  0.020
 V2A  plan-3  C29  0.020
 V2A  plan-3  C30  0.020
 V2A  plan-3  C31  0.020
 V2A  plan-3  C32  0.020
 V2A  plan-3  C34  0.020
 V2A  plan-3  C35  0.020
 V2A  plan-3  O33  0.020
 V2A  plan-3  H27  0.020
 V2A  plan-3  H28  0.020
 V2A  plan-3  H29  0.020
 V2A  plan-3  H30  0.020
 V2A  plan-4  O24  0.020
 V2A  plan-4  C05  0.020
 V2A  plan-4  C06  0.020
 V2A  plan-4  C08  0.020
 V2A  plan-4  N07  0.020
 V2A  plan-4  H33  0.020
 V2A  plan-5  C02  0.020
 V2A  plan-5  N01  0.020
 V2A  plan-5  H31  0.020
 V2A  plan-5  H32  0.020
 V2A  plan-6  C08  0.020
 V2A  plan-6  C17  0.020
 V2A  plan-6  O18  0.020
 V2A  plan-6  O23  0.020

