# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 12:11:13 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl
#
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
 V6E  V6E  4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide  ligand  64  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V6E
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
 V6E  C7   C   C     0   0.528  24.8255  55.7526  35.4819
 V6E  C9   C   CR16  0  -0.051  29.2454  49.7224  37.8082
 V6E  N1   N   NT    0  -0.459  25.7116  55.7250  36.5002
 V6E  C2   C   CH2   0  -0.459  26.4000  54.0635  38.2073
 V6E  N2   N   N     0  -0.488  30.2696  48.9079  37.9823
 V6E  C10  C   CR6   0   0.606  30.3166  48.3100  39.1838
 V6E  C4   C   CH2   0  -0.261  26.9082  56.5048  36.2489
 V6E  N3   N   NH1   0  -0.657  31.3888  47.5309  39.4205
 V6E  N5   N   NH1   0  -0.677  27.4146  49.2313  40.8885
 V6E  C6   C   CH2   0  -0.580  25.4411  56.5539  34.3532
 V6E  C16  C   CR6   0   0.018  29.4174  43.8878  40.5182
 V6E  C15  C   CR6   0  -0.022  29.1488  43.6589  41.8628
 V6E  CL   CL  CL    0  -0.103  28.1399  42.3506  42.3534
 V6E  C14  C   CR16  0  -0.199  29.6924  44.5016  42.8198
 V6E  C13  C   CR16  0  -0.304  30.4860  45.5673  42.4315
 V6E  C17  C   CR16  0  -0.252  30.2204  44.9510  40.1356
 V6E  C12  C   CR6   0   0.111  30.7593  45.8032  41.0890
 V6E  C11  C   CH2   0  -0.339  31.6710  46.9415  40.7001
 V6E  N4   N   N     0  -0.517  29.4057  48.3997  40.1407
 V6E  C18  C   CR6   0   0.569  28.3497  49.1888  39.9383
 V6E  C19  C   CR15  0  -0.064  27.3962  48.3889  42.0613
 V6E  C23  C   CH2   0  -0.442  26.8707  46.9689  41.8294
 V6E  C22  C   CH2   0  -0.456  26.5174  46.4709  43.2349
 V6E  C21  C   CH2   0  -0.448  26.2450  47.7414  44.0785
 V6E  C20  C   CH2   0  -0.456  26.4520  48.9289  43.1320
 V6E  C8   C   CR6   0  -0.279  28.2502  49.9677  38.7432
 V6E  C    C   C     0   0.565  27.1455  50.9177  38.5091
 V6E  O    O   O     0  -0.514  26.0838  50.8521  39.1337
 V6E  N    N   NH1   0  -0.650  27.3513  51.8636  37.5731
 V6E  C1   C   CH2   0  -0.281  26.3769  52.8815  37.2444
 V6E  C3   C   CH2   0  -0.303  25.4324  55.1699  37.8039
 V6E  O1   O   O     0  -0.492  23.7162  55.2440  35.4850
 V6E  C5   C   CH2   0  -0.477  26.9156  56.6515  34.7272
 V6E  H1   H   HCR6  0   0.259  29.2041  50.2036  36.8353
 V6E  H2   H   HCH2  0   0.247  26.1271  53.7265  39.2094
 V6E  H3   H   HCH2  0   0.233  27.4179  54.4561  38.2794
 V6E  H4   H   HCH2  0   0.250  27.7974  55.9945  36.6203
 V6E  H5   H   HNH1  0   0.399  32.0926  47.4945  38.7026
 V6E  H6   H   HNH1  0   0.407  26.5790  49.7510  40.6509
 V6E  H7   H   HCH2  0   0.268  24.9587  57.5356  34.3319
 V6E  H8   H   HCH2  0   0.269  25.2550  56.0823  33.3888
 V6E  H9   H   HCR6  0   0.288  29.4833  44.3291  43.8669
 V6E  H10  H   HCR6  0   0.264  30.8906  46.2263  43.1900
 V6E  H11  H   HCR6  0   0.277  30.4162  45.1151  39.0836
 V6E  H12  H   HCH2  0   0.283  32.6970  46.5724  40.6582
 V6E  H13  H   HCH2  0   0.257  31.6463  47.6982  41.4887
 V6E  H14  H   HCR5  0   0.240  28.4091  48.3305  42.4683
 V6E  H15  H   HCH2  0   0.221  25.9764  47.0231  41.2018
 V6E  H16  H   HCH2  0   0.239  27.5929  46.3302  41.3190
 V6E  H17  H   HCH2  0   0.232  25.6617  45.7960  43.2183
 V6E  H18  H   HCH2  0   0.233  27.3504  45.9081  43.6580
 V6E  H19  H   HCH2  0   0.233  25.2433  47.7446  44.5079
 V6E  H20  H   HCH2  0   0.229  26.9424  47.7974  44.9156
 V6E  H21  H   HCH2  0   0.242  26.8432  49.8143  43.6350
 V6E  H22  H   HCH2  0   0.226  25.5037  49.2114  42.6636
 V6E  H23  H   HNH1  0   0.401  28.2824  52.0063  37.2196
 V6E  H24  H   HCH2  0   0.251  26.5981  53.2188  36.2311
 V6E  H25  H   HCH2  0   0.243  25.3820  52.4352  37.2190
 V6E  H26  H   HCH2  0   0.251  25.4677  55.9702  38.5493
 V6E  H27  H   HCH2  0   0.252  24.4113  54.7878  37.7916
 V6E  H28  H   HCH2  0   0.248  27.4713  55.8263  34.2802
 V6E  H29  H   HCH2  0   0.238  26.8464  57.4738  36.7559
 V6E  H30  H   HCH2  0   0.253  27.3842  57.5800  34.4074
 V6E  CL1  CL  CL    0  -0.102  28.7593  42.8513  39.3077

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
 V6E  C5   C6   single    1.524  0.020  1.524
 V6E  C5   C4   single    1.529  0.020  1.529
 V6E  C6   C7   single    1.515  0.020  1.515
 V6E  C4   N1   single    1.450  0.020  1.450
 V6E  C7   O1   double    1.220  0.020  1.220
 V6E  C7   N1   single    1.350  0.020  1.350
 V6E  N1   C3   single    1.444  0.020  1.444
 V6E  C1   N    single    1.447  0.020  1.447
 V6E  C1   C2   single    1.525  0.020  1.525
 V6E  C3   C2   single    1.524  0.020  1.524
 V6E  N    C    single    1.347  0.020  1.347
 V6E  CL1  C16  single    1.724  0.020  1.724
 V6E  C9   N2   aromatic  1.320  0.020  1.320
 V6E  C9   C8   aromatic  1.387  0.020  1.387
 V6E  N2   C10  aromatic  1.343  0.020  1.343
 V6E  C    C8   single    1.476  0.020  1.476
 V6E  C    O    double    1.233  0.020  1.233
 V6E  C8   C18  aromatic  1.430  0.020  1.430
 V6E  C10  N3   single    1.346  0.020  1.346
 V6E  C10  N4   aromatic  1.324  0.020  1.324
 V6E  C17  C16  aromatic  1.386  0.020  1.386
 V6E  C17  C12  aromatic  1.388  0.020  1.388
 V6E  N3   C11  single    1.437  0.020  1.437
 V6E  C16  C15  aromatic  1.390  0.020  1.390
 V6E  C18  N4   aromatic  1.334  0.020  1.334
 V6E  C18  N5   single    1.334  0.020  1.334
 V6E  C11  C12  single    1.509  0.020  1.509
 V6E  C12  C13  aromatic  1.390  0.020  1.390
 V6E  N5   C19  single    1.444  0.020  1.444
 V6E  C15  CL   single    1.723  0.020  1.723
 V6E  C15  C14  aromatic  1.386  0.020  1.386
 V6E  C23  C19  single    1.532  0.020  1.532
 V6E  C23  C22  single    1.532  0.020  1.532
 V6E  C19  C20  single    1.526  0.020  1.526
 V6E  C13  C14  aromatic  1.384  0.020  1.384
 V6E  C22  C21  single    1.549  0.020  1.549
 V6E  C20  C21  single    1.533  0.020  1.533
 V6E  C9   H1   single    0.930  0.020  1.080
 V6E  C2   H2   single    0.970  0.020  1.090
 V6E  C2   H3   single    0.970  0.020  1.090
 V6E  C4   H4   single    0.970  0.020  1.090
 V6E  N3   H5   single    0.860  0.020  1.020
 V6E  N5   H6   single    0.860  0.020  1.020
 V6E  C6   H7   single    0.970  0.020  1.090
 V6E  C6   H8   single    0.970  0.020  1.090
 V6E  C14  H9   single    0.930  0.020  1.080
 V6E  C13  H10  single    0.930  0.020  1.080
 V6E  C17  H11  single    0.930  0.020  1.080
 V6E  C11  H12  single    0.970  0.020  1.090
 V6E  C11  H13  single    0.970  0.020  1.090
 V6E  C19  H14  single    0.970  0.020  1.090
 V6E  C23  H15  single    0.970  0.020  1.090
 V6E  C23  H16  single    0.970  0.020  1.090
 V6E  C22  H17  single    0.970  0.020  1.090
 V6E  C22  H18  single    0.970  0.020  1.090
 V6E  C21  H19  single    0.970  0.020  1.090
 V6E  C21  H20  single    0.970  0.020  1.090
 V6E  C20  H21  single    0.970  0.020  1.090
 V6E  C20  H22  single    0.970  0.020  1.090
 V6E  N    H23  single    0.860  0.020  1.020
 V6E  C1   H24  single    0.970  0.020  1.090
 V6E  C1   H25  single    0.970  0.020  1.090
 V6E  C3   H26  single    0.970  0.020  1.090
 V6E  C3   H27  single    0.970  0.020  1.090
 V6E  C5   H28  single    0.970  0.020  1.090
 V6E  C4   H29  single    0.970  0.020  1.090
 V6E  C5   H30  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
 V6E  O1   C7   C6   126.28  3.000
 V6E  O1   C7   N1   125.89  3.000
 V6E  C6   C7   N1   107.82  3.000
 V6E  H1   C9   C8   119.87  3.000
 V6E  H1   C9   N2   114.89  3.000
 V6E  C8   C9   N2   125.22  3.000
 V6E  C3   N1   C4   121.51  3.000
 V6E  C3   N1   C7   124.18  3.000
 V6E  C4   N1   C7   113.57  3.000
 V6E  H3   C2   H2   106.44  3.000
 V6E  H3   C2   C3   110.35  3.000
 V6E  H2   C2   C3   107.95  3.000
 V6E  H3   C2   C1   109.52  3.000
 V6E  H2   C2   C1   109.67  3.000
 V6E  C3   C2   C1   112.70  3.000
 V6E  C10  N2   C9   114.82  3.000
 V6E  N4   C10  N3   117.39  3.000
 V6E  N4   C10  N2   126.33  3.000
 V6E  N3   C10  N2   116.28  3.000
 V6E  H29  C4   H4   107.60  3.000
 V6E  H29  C4   C5   112.09  3.000
 V6E  H4   C4   C5   112.33  3.000
 V6E  H29  C4   N1   110.42  3.000
 V6E  H4   C4   N1   111.24  3.000
 V6E  C5   C4   N1   103.18  3.000
 V6E  H5   N3   C11  118.90  3.000
 V6E  H5   N3   C10  116.92  3.000
 V6E  C11  N3   C10  123.39  3.000
 V6E  H6   N5   C19  118.66  3.000
 V6E  H6   N5   C18  115.33  3.000
 V6E  C19  N5   C18  124.67  3.000
 V6E  H8   C6   H7   107.21  3.000
 V6E  H8   C6   C5   114.21  3.000
 V6E  H7   C6   C5   111.95  3.000
 V6E  H8   C6   C7   111.17  3.000
 V6E  H7   C6   C7   108.06  3.000
 V6E  C5   C6   C7   104.13  3.000
 V6E  C17  C16  C15  120.34  3.000
 V6E  C15  C16  CL1  120.42  3.000
 V6E  C17  C16  CL1  119.23  3.000
 V6E  C14  C15  CL   119.64  3.000
 V6E  C14  C15  C16  119.47  3.000
 V6E  CL   C15  C16  120.89  3.000
 V6E  H9   C14  C13  120.34  3.000
 V6E  H9   C14  C15  119.71  3.000
 V6E  C13  C14  C15  119.95  3.000
 V6E  H10  C13  C12  119.97  3.000
 V6E  H10  C13  C14  119.09  3.000
 V6E  C12  C13  C14  120.94  3.000
 V6E  H11  C17  C12  120.29  3.000
 V6E  H11  C17  C16  119.29  3.000
 V6E  C12  C17  C16  120.42  3.000
 V6E  C11  C12  C17  121.38  3.000
 V6E  C11  C12  C13  119.71  3.000
 V6E  C17  C12  C13  118.88  3.000
 V6E  H13  C11  H12  106.45  3.000
 V6E  H13  C11  C12  108.82  3.000
 V6E  H12  C11  C12  108.83  3.000
 V6E  H13  C11  N3   110.74  3.000
 V6E  H12  C11  N3   106.81  3.000
 V6E  C12  C11  N3   114.85  3.000
 V6E  C18  N4   C10  118.36  3.000
 V6E  C8   C18  N4   120.28  3.000
 V6E  N4   C18  N5   117.76  3.000
 V6E  C8   C18  N5   121.95  3.000
 V6E  H14  C19  C20  109.33  3.000
 V6E  H14  C19  C23  108.95  3.000
 V6E  C20  C19  C23  102.82  3.000
 V6E  H14  C19  N5   108.77  3.000
 V6E  C20  C19  N5   111.79  3.000
 V6E  C23  C19  N5   114.97  3.000
 V6E  H16  C23  H15  107.57  3.000
 V6E  H16  C23  C22  113.05  3.000
 V6E  H15  C23  C22  110.72  3.000
 V6E  H16  C23  C19  112.74  3.000
 V6E  H15  C23  C19  108.75  3.000
 V6E  C22  C23  C19  103.98  3.000
 V6E  H18  C22  H17  106.62  3.000
 V6E  H18  C22  C21  110.26  3.000
 V6E  H17  C22  C21  112.21  3.000
 V6E  H18  C22  C23  110.33  3.000
 V6E  H17  C22  C23  111.61  3.000
 V6E  C21  C22  C23  105.87  3.000
 V6E  H20  C21  H19  106.56  3.000
 V6E  H20  C21  C20  110.35  3.000
 V6E  H19  C21  C20  111.42  3.000
 V6E  H20  C21  C22  110.33  3.000
 V6E  H19  C21  C22  112.25  3.000
 V6E  C20  C21  C22  105.99  3.000
 V6E  H22  C20  H21  107.37  3.000
 V6E  H22  C20  C21  110.31  3.000
 V6E  H21  C20  C21  113.12  3.000
 V6E  H22  C20  C19  109.09  3.000
 V6E  H21  C20  C19  112.88  3.000
 V6E  C21  C20  C19  104.04  3.000
 V6E  C    C8   C18  122.36  3.000
 V6E  C18  C8   C9   114.65  3.000
 V6E  C    C8   C9   122.95  3.000
 V6E  N    C    O    121.39  3.000
 V6E  O    C    C8   121.99  3.000
 V6E  N    C    C8   116.62  3.000
 V6E  H23  N    C1   116.33  3.000
 V6E  H23  N    C    119.03  3.000
 V6E  C1   N    C    123.31  3.000
 V6E  H25  C1   H24  106.86  3.000
 V6E  H25  C1   N    109.37  3.000
 V6E  H24  C1   N    106.98  3.000
 V6E  H25  C1   C2   110.22  3.000
 V6E  H24  C1   C2   110.12  3.000
 V6E  N    C1   C2   113.06  3.000
 V6E  H27  C3   H26  107.11  3.000
 V6E  H27  C3   C2   110.07  3.000
 V6E  H26  C3   C2   109.28  3.000
 V6E  H27  C3   N1   107.79  3.000
 V6E  H26  C3   N1   109.12  3.000
 V6E  C2   C3   N1   113.28  3.000
 V6E  H30  C5   H28  107.80  3.000
 V6E  H30  C5   C6   113.52  3.000
 V6E  H28  C5   C6   110.11  3.000
 V6E  H30  C5   C4   112.12  3.000
 V6E  H28  C5   C4   109.74  3.000
 V6E  C6   C5   C4   103.50  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
 V6E  CONST_01  N4   C10  N2   C9     0.00   0.0  0
 V6E  CONST_02  N4   C18  C8   C9     0.00   0.0  0
 V6E  CONST_03  C18  C8   C9   N2     0.00   0.0  0
 V6E  CONST_04  C18  N4   C10  N2     0.00   0.0  0
 V6E  CONST_05  C8   C9   N2   C10    0.00   0.0  0
 V6E  CONST_06  C8   C18  N4   C10    0.00   0.0  0
 V6E  CONST_07  C13  C12  C17  C16    0.00   0.0  0
 V6E  CONST_08  C13  C14  C15  C16    0.00   0.0  0
 V6E  CONST_09  C12  C17  C16  C15    0.00   0.0  0
 V6E  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 V6E  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 V6E  CONST_12  C17  C12  C13  C14    0.00   0.0  0
 V6E  CONST_13  C6   C7   N1   C4     0.00   0.0  0
 V6E  CONST_14  N3   C10  N2   C9   180.00   0.0  0
 V6E  CONST_15  N5   C18  C8   C9   180.00   0.0  0
 V6E  CONST_16  C    C8   C9   N2   180.00   0.0  0
 V6E  CONST_17  N5   C18  N4   C10  180.00   0.0  0
 V6E  CONST_18  C18  N4   C10  N3   180.00   0.0  0
 V6E  CONST_19  C12  C17  C16  CL1  180.00   0.0  0
 V6E  CONST_20  C14  C15  C16  CL1  180.00   0.0  0
 V6E  CONST_21  C11  C12  C17  C16  180.00   0.0  0
 V6E  CONST_22  C17  C16  C15  CL   180.00   0.0  0
 V6E  CONST_23  C13  C14  C15  CL   180.00   0.0  0
 V6E  CONST_24  C11  C12  C13  C14  180.00   0.0  0
 V6E  CONST_25  C    C8   C18  N4   180.00   0.0  0
 V6E  CONST_26  C19  N5   C18  N4     0.00   0.0  0
 V6E  CONST_27  C8   C18  N5   C19  180.00   0.0  0
 V6E  CONST_28  O1   C7   N1   C4   180.00   0.0  0
 V6E  CONST_29  C3   N1   C7   C6   180.00   0.0  0
 V6E  CONST_30  H1   C9   N2   C10  180.00   0.0  0
 V6E  CONST_31  H9   C14  C15  C16  180.00   0.0  0
 V6E  CONST_32  H11  C17  C16  C15  180.00   0.0  0
 V6E  CONST_33  H10  C13  C14  C15  180.00   0.0  0
 V6E  CONST_34  C11  N3   C10  N2   180.00   0.0  0
 V6E  CONST_35  N4   C10  N3   C11    0.00   0.0  0
 V6E  CONST_36  O1   C7   N1   C3     0.00   0.0  0
 V6E  CONST_37  H5   N3   C10  N2     0.00   0.0  0
 V6E  CONST_38  H6   N5   C18  N4   180.00   0.0  0
 V6E  CONST_39  C1   N    C    C8   180.00   0.0  0
 V6E  CONST_40  H23  N    C    C8     0.00   0.0  0
 V6E  CONST_41  C1   N    C    O      0.00   0.0  0
 V6E  Var_01    C4   C5   C6   C7   -25.47  30.0  1
 V6E  Var_02    C5   C4   N1   C7   -19.60  30.0  1
 V6E  Var_03    C6   C5   C4   N1    27.03  30.0  1
 V6E  Var_04    C5   C6   C7   N1    14.62  30.0  1
 V6E  Var_05    C21  C22  C23  C19   24.64  30.0  1
 V6E  Var_06    C22  C21  C20  C19  -24.63  30.0  1
 V6E  Var_07    C20  C21  C22  C23   -0.07  30.0  1
 V6E  Var_08    C2   C3   N1   C7   122.57  30.0  3
 V6E  Var_09    N    C    C8   C9   -21.58  30.0  2
 V6E  Var_10    C12  C11  N3   C10   72.28  30.0  3
 V6E  Var_11    C17  C12  C11  N3    32.26  30.0  2
 V6E  Var_12    C1   C2   C3   N1   -60.16  30.0  3
 V6E  Var_13    C    N    C1   C2    81.99  30.0  3
 V6E  Var_14    C3   C2   C1   N    176.40  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
 V6E  chir_01  C19  N5  C23  C20  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
 V6E  plan-1  C10  0.020
 V6E  plan-1  N3   0.020
 V6E  plan-1  C11  0.020
 V6E  plan-1  H5   0.020
 V6E  plan-2  C9   0.020
 V6E  plan-2  N2   0.020
 V6E  plan-2  C10  0.020
 V6E  plan-2  N3   0.020
 V6E  plan-2  N5   0.020
 V6E  plan-2  N4   0.020
 V6E  plan-2  C18  0.020
 V6E  plan-2  C8   0.020
 V6E  plan-2  C    0.020
 V6E  plan-2  H1   0.020
 V6E  plan-3  C16  0.020
 V6E  plan-3  C15  0.020
 V6E  plan-3  CL   0.020
 V6E  plan-3  C14  0.020
 V6E  plan-3  C13  0.020
 V6E  plan-3  C17  0.020
 V6E  plan-3  C12  0.020
 V6E  plan-3  C11  0.020
 V6E  plan-3  H9   0.020
 V6E  plan-3  H10  0.020
 V6E  plan-3  H11  0.020
 V6E  plan-3  CL1  0.020
 V6E  plan-4  N5   0.020
 V6E  plan-4  C18  0.020
 V6E  plan-4  C19  0.020
 V6E  plan-4  H6   0.020
 V6E  plan-5  C8   0.020
 V6E  plan-5  C    0.020
 V6E  plan-5  O    0.020
 V6E  plan-5  N    0.020
 V6E  plan-5  C1   0.020
 V6E  plan-5  H23  0.020
 V6E  plan-6  C7   0.020
 V6E  plan-6  N1   0.020
 V6E  plan-6  C4   0.020
 V6E  plan-6  C6   0.020
 V6E  plan-6  C3   0.020
 V6E  plan-6  O1   0.020

