# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 04:17:16 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)cc2)[C@H]3C[C@H]3C(O)=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
 C4V  C4V  '(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid'  ligand  67  32  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C4V
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
 C4V  C13  C  CH3   0  -0.651  -1.3893   3.6554  -3.0467
 C4V  C18  C  CH1   0  -0.382  -2.6091  -4.5319   0.6031
 C4V  C17  C  CH3   0  -0.647  -0.5375   3.0938   2.9428
 C4V  C16  C  CH3   0  -0.654  -2.8099   4.0198   3.4779
 C4V  C15  C  CH1   0  -0.260  -2.0383   2.9459   2.7172
 C4V  C19  C  C     0   0.554  -2.4788  -4.1144  -0.8084
 C4V  C22  C  CH2   0  -0.474  -3.8709  -4.1945   1.3445
 C4V  C23  C  C     0   0.719   1.4481  -0.3172   0.0124
 C4V  C11  C  CH2   0  -0.272  -2.3982   3.0318   1.2366
 C4V  C12  C  CH1   0  -0.263  -1.1605   3.5379  -1.5429
 C4V  C27  C  CR16  0  -0.277   4.4222  -0.9658  -0.3183
 C4V  C1   C  CR6   0   0.114  -2.4456  -2.0109   1.3210
 C4V  C2   C  CR16  0  -0.334  -3.4965  -1.1075   1.3585
 C4V  C3   C  CR16  0  -0.267  -3.2709   0.2304   1.0656
 C4V  C4   C  CR6   0   0.193  -2.0053   0.6896   0.7362
 C4V  C5   C  CR6   0   0.352  -0.9332  -0.2244   0.7111
 C4V  C6   C  CR16  0  -0.361  -1.1646  -1.5636   1.0061
 C4V  C7   C  CH1   0  -0.274  -2.6340  -3.4459   1.6700
 C4V  N8   N  NH1   0  -0.802   0.3138   0.3235   0.4239
 C4V  N9   N  NT    0  -0.528  -1.7245   2.0440   0.4066
 C4V  C10  C  CH2   0  -0.266  -1.8803   2.2913  -1.0286
 C4V  C14  C  CH3   0  -0.681   0.3283   3.5100  -1.2198
 C4V  O20  O  OH1   0  -0.600  -1.4673  -4.7347  -1.4106
 C4V  O21  O  O     0  -0.447  -3.1779  -3.3018  -1.3627
 C4V  O24  O  O     0  -0.495   1.5353  -1.5225  -0.1396
 C4V  N25  N  NH1   0  -0.791   2.4887   0.5460  -0.2076
 C4V  C26  C  CR6   0   0.342   3.7517   0.1936  -0.7048
 C4V  C28  C  CR16  0  -0.294   5.6873  -1.2317  -0.8191
 C4V  C29  C  CR6   0   0.086   6.3312  -0.3616  -1.6963
 C4V  C30  C  CR16  0  -0.296   5.6573   0.8014  -2.0568
 C4V  C31  C  CR16  0  -0.313   4.3846   1.0738  -1.5790
 C4V  C32  C  CH3   0  -0.722   7.6937  -0.6798  -2.2401
 C4V  H44  H  HCH3  0   0.229  -2.4521   3.7175  -3.2869
 C4V  H43  H  HCH3  0   0.232  -0.9070   4.5484  -3.4458
 C4V  H45  H  HCH3  0   0.217  -0.9785   2.7916  -3.5751
 C4V  H56  H  HCH1  0   0.291  -2.0919  -5.4441   0.8727
 C4V  H55  H  HCH3  0   0.213  -0.1644   4.0138   2.4849
 C4V  H53  H  HCH3  0   0.228  -0.3069   3.1359   4.0088
 C4V  H54  H  HCH3  0   0.220   0.0267   2.2611   2.5233
 C4V  H50  H  HCH3  0   0.216  -2.5136   5.0202   3.1535
 C4V  H52  H  HCH3  0   0.226  -3.8865   3.9258   3.3245
 C4V  H51  H  HCH3  0   0.230  -2.6213   3.9515   4.5499
 C4V  H49  H  HCH1  0   0.227  -2.3523   1.9715   3.1071
 C4V  H58  H  HCH2  0   0.265  -4.6450  -3.6854   0.7851
 C4V  H59  H  HCH2  0   0.274  -4.2330  -4.9258   2.0543
 C4V  H40  H  HCH2  0   0.214  -3.4922   2.9840   1.1166
 C4V  H41  H  HCH2  0   0.239  -2.1017   4.0214   0.8793
 C4V  H42  H  HCH1  0   0.231  -1.5943   4.4268  -1.0744
 C4V  H61  H  HCR6  0   0.264   3.9750  -1.6541   0.3828
 C4V  H33  H  HCR6  0   0.244  -4.4946  -1.4397   1.6129
 C4V  H34  H  HCR6  0   0.253  -4.0992   0.9273   1.0945
 C4V  H35  H  HCR6  0   0.266  -0.3504  -2.2716   0.9995
 C4V  H36  H  HCH1  0   0.294  -2.1235  -3.7499   2.5786
 C4V  H37  H  HNH1  0   0.413   0.2771   1.3371   0.4181
 C4V  H39  H  HCH2  0   0.221  -2.9469   2.3500  -1.2973
 C4V  H38  H  HCH2  0   0.238  -1.4777   1.4244  -1.5629
 C4V  H48  H  HCH3  0   0.245   0.8294   4.4012  -1.5999
 C4V  H47  H  HCH3  0   0.230   0.5086   3.4737  -0.1431
 C4V  H46  H  HCH3  0   0.206   0.8055   2.6434  -1.6874
 C4V  H57  H  HOH1  0   0.478  -1.3969  -4.4325  -2.3283
 C4V  H60  H  HNH1  0   0.399   2.3069   1.5361  -0.1581
 C4V  H62  H  HCR6  0   0.249   6.1907  -2.1375  -0.5012
 C4V  H63  H  HCR6  0   0.250   6.1275   1.5086  -2.7296
 C4V  H64  H  HCR6  0   0.259   3.8806   1.9822  -1.8888
 C4V  H67  H  HCH3  0   0.246   7.6310  -1.3853  -3.0713
 C4V  H66  H  HCH3  0   0.243   8.1972   0.2133  -2.6087
 C4V  H65  H  HCH3  0   0.243   8.3297  -1.1351  -1.4806

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
 C4V  C22  C18  single    1.502  0.020  1.502
 C4V  C22  C7   single    1.482  0.020  1.482
 C4V  C18  C19  single    1.478  0.020  1.478
 C4V  C18  C7   single    1.522  0.020  1.522
 C4V  O20  C19  single    1.331  0.020  1.331
 C4V  C19  O21  double    1.207  0.020  1.207
 C4V  C7   C1   single    1.489  0.020  1.489
 C4V  C32  C29  single    1.501  0.020  1.501
 C4V  C29  C28  aromatic  1.393  0.020  1.393
 C4V  C29  C30  aromatic  1.392  0.020  1.392
 C4V  C1   C6   aromatic  1.393  0.020  1.393
 C4V  C1   C2   aromatic  1.386  0.020  1.386
 C4V  C28  C27  aromatic  1.386  0.020  1.386
 C4V  O24  C23  double    1.218  0.020  1.218
 C4V  C6   C5   aromatic  1.391  0.020  1.391
 C4V  C30  C31  aromatic  1.386  0.020  1.386
 C4V  C27  C26  aromatic  1.394  0.020  1.394
 C4V  C2   C3   aromatic  1.388  0.020  1.388
 C4V  C31  C26  aromatic  1.393  0.020  1.393
 C4V  C23  N25  single    1.370  0.020  1.370
 C4V  C23  N8   single    1.366  0.020  1.366
 C4V  C26  N25  single    1.402  0.020  1.402
 C4V  C5   N8   single    1.392  0.020  1.392
 C4V  C5   C4   aromatic  1.409  0.020  1.409
 C4V  C3   C4   aromatic  1.386  0.020  1.386
 C4V  C4   N9   single    1.422  0.020  1.422
 C4V  N9   C10  single    1.465  0.020  1.465
 C4V  N9   C11  single    1.455  0.020  1.455
 C4V  C10  C12  single    1.529  0.020  1.529
 C4V  C15  C17  single    1.525  0.020  1.525
 C4V  C15  C11  single    1.526  0.020  1.526
 C4V  C15  C16  single    1.526  0.020  1.526
 C4V  C14  C12  single    1.524  0.020  1.524
 C4V  C12  C13  single    1.526  0.020  1.526
 C4V  C13  H44  single    0.970  0.020  1.090
 C4V  C13  H43  single    0.970  0.020  1.090
 C4V  C13  H45  single    0.970  0.020  1.090
 C4V  C18  H56  single    0.970  0.020  1.090
 C4V  C17  H55  single    0.970  0.020  1.090
 C4V  C17  H53  single    0.970  0.020  1.090
 C4V  C17  H54  single    0.970  0.020  1.090
 C4V  C16  H50  single    0.970  0.020  1.090
 C4V  C16  H52  single    0.970  0.020  1.090
 C4V  C16  H51  single    0.970  0.020  1.090
 C4V  C15  H49  single    0.970  0.020  1.090
 C4V  C22  H58  single    0.970  0.020  1.090
 C4V  C22  H59  single    0.970  0.020  1.090
 C4V  C11  H40  single    0.970  0.020  1.090
 C4V  C11  H41  single    0.970  0.020  1.090
 C4V  C12  H42  single    0.970  0.020  1.090
 C4V  C27  H61  single    0.930  0.020  1.080
 C4V  C2   H33  single    0.930  0.020  1.080
 C4V  C3   H34  single    0.930  0.020  1.080
 C4V  C6   H35  single    0.930  0.020  1.080
 C4V  C7   H36  single    0.970  0.020  1.090
 C4V  N8   H37  single    0.860  0.020  1.020
 C4V  C10  H39  single    0.970  0.020  1.090
 C4V  C10  H38  single    0.970  0.020  1.090
 C4V  C14  H48  single    0.970  0.020  1.090
 C4V  C14  H47  single    0.970  0.020  1.090
 C4V  C14  H46  single    0.970  0.020  1.090
 C4V  O20  H57  single    0.850  0.020  0.980
 C4V  N25  H60  single    0.860  0.020  1.020
 C4V  C28  H62  single    0.930  0.020  1.080
 C4V  C30  H63  single    0.930  0.020  1.080
 C4V  C31  H64  single    0.930  0.020  1.080
 C4V  C32  H67  single    0.970  0.020  1.090
 C4V  C32  H66  single    0.970  0.020  1.090
 C4V  C32  H65  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
 C4V  H45  C13  H43  107.70  3.000
 C4V  H45  C13  H44  107.74  3.000
 C4V  H43  C13  H44  107.67  3.000
 C4V  H45  C13  C12  111.06  3.000
 C4V  H43  C13  C12  110.94  3.000
 C4V  H44  C13  C12  111.55  3.000
 C4V  H56  C18  C7   115.74  3.000
 C4V  H56  C18  C22  117.89  3.000
 C4V  C7   C18  C22   58.68  3.000
 C4V  H56  C18  C19  115.70  3.000
 C4V  C7   C18  C19  117.99  3.000
 C4V  C22  C18  C19  118.82  3.000
 C4V  H54  C17  H53  107.22  3.000
 C4V  H54  C17  H55  107.77  3.000
 C4V  H53  C17  H55  107.73  3.000
 C4V  H54  C17  C15  112.24  3.000
 C4V  H53  C17  C15  110.87  3.000
 C4V  H55  C17  C15  110.83  3.000
 C4V  H51  C16  H52  107.65  3.000
 C4V  H51  C16  H50  107.59  3.000
 C4V  H52  C16  H50  107.73  3.000
 C4V  H51  C16  C15  111.02  3.000
 C4V  H52  C16  C15  111.61  3.000
 C4V  H50  C16  C15  111.06  3.000
 C4V  H49  C15  C11  109.13  3.000
 C4V  H49  C15  C16  107.68  3.000
 C4V  C11  C15  C16  108.95  3.000
 C4V  H49  C15  C17  108.41  3.000
 C4V  C16  C15  C17  110.84  3.000
 C4V  C11  C15  C17  111.73  3.000
 C4V  O21  C19  O20  123.12  3.000
 C4V  O21  C19  C18  125.30  3.000
 C4V  O20  C19  C18  111.57  3.000
 C4V  H59  C22  H58  114.69  3.000
 C4V  H59  C22  C7   118.48  3.000
 C4V  H58  C22  C7   118.22  3.000
 C4V  H59  C22  C18  116.96  3.000
 C4V  H58  C22  C18  116.84  3.000
 C4V  C7   C22  C18   61.36  3.000
 C4V  N25  C23  O24  123.31  3.000
 C4V  N25  C23  N8   112.56  3.000
 C4V  O24  C23  N8   124.13  3.000
 C4V  H41  C11  H40  105.85  3.000
 C4V  H41  C11  N9   107.61  3.000
 C4V  H40  C11  N9   111.60  3.000
 C4V  H41  C11  C15  107.70  3.000
 C4V  H40  C11  C15  109.72  3.000
 C4V  N9   C11  C15  113.95  3.000
 C4V  H42  C12  C14  108.14  3.000
 C4V  H42  C12  C10  109.37  3.000
 C4V  C14  C12  C10  111.95  3.000
 C4V  H42  C12  C13  107.46  3.000
 C4V  C14  C12  C13  110.91  3.000
 C4V  C10  C12  C13  108.89  3.000
 C4V  H61  C27  C28  119.37  3.000
 C4V  H61  C27  C26  120.74  3.000
 C4V  C28  C27  C26  119.89  3.000
 C4V  C7   C1   C6   118.62  3.000
 C4V  C6   C1   C2   119.60  3.000
 C4V  C7   C1   C2   121.72  3.000
 C4V  H33  C2   C3   119.69  3.000
 C4V  H33  C2   C1   120.36  3.000
 C4V  C3   C2   C1   119.95  3.000
 C4V  H34  C3   C4   119.45  3.000
 C4V  H34  C3   C2   119.36  3.000
 C4V  C4   C3   C2   121.19  3.000
 C4V  N9   C4   C5   117.61  3.000
 C4V  N9   C4   C3   123.43  3.000
 C4V  C5   C4   C3   118.96  3.000
 C4V  N8   C5   C6   124.88  3.000
 C4V  N8   C5   C4   115.47  3.000
 C4V  C6   C5   C4   119.62  3.000
 C4V  H35  C6   C5   120.33  3.000
 C4V  H35  C6   C1   118.98  3.000
 C4V  C5   C6   C1   120.68  3.000
 C4V  H36  C7   C1   113.99  3.000
 C4V  H36  C7   C22  115.78  3.000
 C4V  C1   C7   C22  122.75  3.000
 C4V  H36  C7   C18  112.28  3.000
 C4V  C1   C7   C18  121.41  3.000
 C4V  C22  C7   C18   59.96  3.000
 C4V  H37  N8   C5   111.23  3.000
 C4V  H37  N8   C23  119.80  3.000
 C4V  C5   N8   C23  128.41  3.000
 C4V  C10  N9   C4   111.53  3.000
 C4V  C10  N9   C11  113.26  3.000
 C4V  C4   N9   C11  115.01  3.000
 C4V  H38  C10  H39  106.22  3.000
 C4V  H38  C10  N9   107.78  3.000
 C4V  H39  C10  N9   110.55  3.000
 C4V  H38  C10  C12  107.96  3.000
 C4V  H39  C10  C12  109.30  3.000
 C4V  N9   C10  C12  114.66  3.000
 C4V  H46  C14  H47  108.84  3.000
 C4V  H46  C14  H48  107.32  3.000
 C4V  H47  C14  H48  107.14  3.000
 C4V  H46  C14  C12  110.49  3.000
 C4V  H47  C14  C12  111.77  3.000
 C4V  H48  C14  C12  111.10  3.000
 C4V  H57  O20  C19  109.78  3.000
 C4V  H60  N25  C26  115.26  3.000
 C4V  H60  N25  C23  118.30  3.000
 C4V  C26  N25  C23  125.64  3.000
 C4V  C31  C26  N25  118.23  3.000
 C4V  N25  C26  C27  122.95  3.000
 C4V  C31  C26  C27  118.76  3.000
 C4V  H62  C28  C29  119.46  3.000
 C4V  H62  C28  C27  118.56  3.000
 C4V  C29  C28  C27  121.97  3.000
 C4V  C32  C29  C30  121.53  3.000
 C4V  C30  C29  C28  117.46  3.000
 C4V  C32  C29  C28  121.01  3.000
 C4V  H63  C30  C31  118.96  3.000
 C4V  H63  C30  C29  119.75  3.000
 C4V  C31  C30  C29  121.29  3.000
 C4V  H64  C31  C30  119.53  3.000
 C4V  H64  C31  C26  119.85  3.000
 C4V  C30  C31  C26  120.62  3.000
 C4V  H65  C32  H66  107.96  3.000
 C4V  H65  C32  H67  107.09  3.000
 C4V  H66  C32  H67  107.38  3.000
 C4V  H65  C32  C29  111.44  3.000
 C4V  H66  C32  C29  111.60  3.000
 C4V  H67  C32  C29  111.14  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
 C4V  CONST_01  C30  C29  C28  C27     0.00   0.0  0
 C4V  CONST_02  C30  C31  C26  C27     0.00   0.0  0
 C4V  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 C4V  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 C4V  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 C4V  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 C4V  CONST_07  C6   C1   C2   C3      0.00   0.0  0
 C4V  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 C4V  CONST_09  C29  C28  C27  C26     0.00   0.0  0
 C4V  CONST_10  C29  C30  C31  C26     0.00   0.0  0
 C4V  CONST_11  C31  C30  C29  C28     0.00   0.0  0
 C4V  CONST_12  C31  C26  C27  C28     0.00   0.0  0
 C4V  CONST_13  C7   C1   C2   C3    180.00   0.0  0
 C4V  CONST_14  C7   C1   C6   C5    180.00   0.0  0
 C4V  CONST_15  C32  C29  C28  C27   180.00   0.0  0
 C4V  CONST_16  N8   C5   C6   C1    180.00   0.0  0
 C4V  CONST_17  N9   C4   C3   C2    180.00   0.0  0
 C4V  CONST_18  N8   C5   C4   C3    180.00   0.0  0
 C4V  CONST_19  N9   C4   C5   C6    180.00   0.0  0
 C4V  CONST_20  C28  C27  C26  N25   180.00   0.0  0
 C4V  CONST_21  C30  C31  C26  N25   180.00   0.0  0
 C4V  CONST_22  C32  C29  C30  C31   180.00   0.0  0
 C4V  CONST_23  H64  C31  C26  C27   180.00   0.0  0
 C4V  CONST_24  H34  C3   C2   C1    180.00   0.0  0
 C4V  CONST_25  H35  C6   C1   C2    180.00   0.0  0
 C4V  CONST_26  H33  C2   C3   C4    180.00   0.0  0
 C4V  CONST_27  H62  C28  C27  C26   180.00   0.0  0
 C4V  CONST_28  H63  C30  C31  C26   180.00   0.0  0
 C4V  CONST_29  H61  C27  C28  C29   180.00   0.0  0
 C4V  CONST_39  H37  N8   C5   C4      0.00   0.0  0
 C4V  CONST_40  O24  C23  N8   C5      0.00   0.0  0
 C4V  CONST_41  C26  N25  C23  O24     0.00   0.0  0
 C4V  CONST_42  N25  C23  N8   C5    180.00   0.0  0
 C4V  CONST_43  C26  N25  C23  N8    180.00   0.0  0
 C4V  CONST_44  H57  O20  C19  C18   180.00   0.0  0
 C4V  Var_01    C1   C7   C22  C18   110.11  30.0  1
 C4V  Var_02    C6   C1   C7   C18   -75.00  30.0  2
 C4V  Var_03    C7   C22  C18  C19  -106.99  30.0  1
 C4V  Var_04    O20  C19  C18  C22  -165.71  30.0  3
 C4V  Var_05    H67  C32  C29  C28    80.16  30.0  2
 C4V  Var_06    C4   N9   C11  C15    60.84  30.0  2
 C4V  Var_07    N9   C10  C12  C13   179.05  30.0  2
 C4V  Var_08    N9   C11  C15  C17    57.55  30.0  3
 C4V  Var_09    H48  C14  C12  C13    57.68  30.0  3
 C4V  Var_10    H50  C16  C15  C17    59.73  30.0  3
 C4V  Var_11    H55  C17  C15  C16   -67.27  30.0  3
 C4V  Var_12    H44  C13  C12  C10    58.71  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
 C4V  chir_01  C18  C22  C19  C7  both
 C4V  chir_02  C7   C22  C18  C1  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
 C4V  plan-1  C18  0.020
 C4V  plan-1  C19  0.020
 C4V  plan-1  O20  0.020
 C4V  plan-1  O21  0.020
 C4V  plan-1  H57  0.020
 C4V  plan-2  C1   0.020
 C4V  plan-2  C2   0.020
 C4V  plan-2  C3   0.020
 C4V  plan-2  C4   0.020
 C4V  plan-2  C5   0.020
 C4V  plan-2  C6   0.020
 C4V  plan-2  C7   0.020
 C4V  plan-2  N8   0.020
 C4V  plan-2  N9   0.020
 C4V  plan-2  H33  0.020
 C4V  plan-2  H34  0.020
 C4V  plan-2  H35  0.020
 C4V  plan-3  C27  0.020
 C4V  plan-3  N25  0.020
 C4V  plan-3  C26  0.020
 C4V  plan-3  C28  0.020
 C4V  plan-3  C29  0.020
 C4V  plan-3  C30  0.020
 C4V  plan-3  C31  0.020
 C4V  plan-3  C32  0.020
 C4V  plan-3  H61  0.020
 C4V  plan-3  H62  0.020
 C4V  plan-3  H63  0.020
 C4V  plan-3  H64  0.020
 C4V  plan-4  C23  0.020
 C4V  plan-4  C5   0.020
 C4V  plan-4  N8   0.020
 C4V  plan-4  O24  0.020
 C4V  plan-4  N25  0.020
 C4V  plan-4  C26  0.020
 C4V  plan-4  H37  0.020
 C4V  plan-4  H60  0.020
 C4V  plan-5  C11  0.020
 C4V  plan-5  C4   0.020
 C4V  plan-5  N9   0.020
 C4V  plan-5  C10  0.020

