# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 17:44:11 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  66  32  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -1.7822   3.7501  -3.0700
 C4V  C18  C  CH1    0  -0.384  -2.5784  -4.5848   0.5417
 C4V  C17  C  CH3    0  -0.647  -0.2876   2.9017   2.8391
 C4V  C16  C  CH3    0  -0.655  -2.4828   3.8606   3.5923
 C4V  C15  C  CH1    0  -0.262  -1.8049   2.8095   2.7183
 C4V  C19  C  C      0   0.419  -2.4925  -4.2153  -0.9265
 C4V  C22  C  CH2    0  -0.480  -3.8034  -4.2530   1.3421
 C4V  C23  C  C      0   0.719   1.5025  -0.2843  -0.0378
 C4V  C11  C  CH2    0  -0.264  -2.2751   2.9876   1.2774
 C4V  C12  C  CH1    0  -0.264  -1.3984   3.5888  -1.6025
 C4V  C27  C  CR16   0  -0.279   4.5369  -0.6459  -0.0055
 C4V  C1   C  CR6    0   0.153  -2.3913  -2.0557   1.2218
 C4V  C2   C  CR16   0  -0.343  -3.4356  -1.1501   1.3410
 C4V  C3   C  CR16   0  -0.264  -3.2306   0.1920   1.0528
 C4V  C4   C  CR6    0   0.177  -1.9867   0.6569   0.6578
 C4V  C5   C  CR6    0   0.352  -0.9194  -0.2555   0.5488
 C4V  C6   C  CR16   0  -0.374  -1.1338  -1.6013   0.8291
 C4V  C7   C  CH1    0  -0.293  -2.5490  -3.4901   1.5871
 C4V  N8   N  NH1    0  -0.806   0.2928   0.3102   0.1626
 C4V  N9   N  NT     0  -0.531  -1.7228   2.0199   0.3392
 C4V  C10  C  CH2    0  -0.264  -2.0545   2.3216  -1.0547
 C4V  C14  C  CH3    0  -0.683   0.1162   3.5584  -1.4360
 C4V  O20  O  OC    -1  -0.627  -1.5930  -4.7883  -1.5787
 C4V  O21  O  O      0  -0.603  -3.3037  -3.3755  -1.3588
 C4V  O24  O  O      0  -0.495   1.7182  -1.4753   0.0992
 C4V  N25  N  NH1    0  -0.790   2.4706   0.6171  -0.4089
 C4V  C26  C  CR6    0   0.347   3.7980   0.2953  -0.7231
 C4V  C28  C  CR16   0  -0.291   5.8572  -0.8915  -0.3450
 C4V  C29  C  CR6    0   0.085   6.4928  -0.2088  -1.3813
 C4V  C30  C  CR16   0  -0.299   5.7493   0.7406  -2.0740
 C4V  C31  C  CR16   0  -0.317   4.4206   0.9858  -1.7587
 C4V  C32  C  CH3    0  -0.724   7.9271  -0.4908  -1.7225
 C4V  H44  H  HCH3   0   0.228  -2.8653   3.7890  -3.1983
 C4V  H43  H  HCH3   0   0.231  -1.3671   4.6698  -3.4842
 C4V  H45  H  HCH3   0   0.217  -1.4058   2.9164  -3.6677
 C4V  H56  H  HCH1   0   0.231  -2.0490  -5.4890   0.8241
 C4V  H55  H  HCH3   0   0.213   0.0794   3.8464   2.4294
 C4V  H53  H  HCH3   0   0.227   0.0225   2.8521   3.8845
 C4V  H54  H  HCH3   0   0.220   0.2193   2.0931   2.3132
 C4V  H50  H  HCH3   0   0.215  -2.1827   4.8694   3.2985
 C4V  H52  H  HCH3   0   0.226  -3.5703   3.8031   3.5186
 C4V  H51  H  HCH3   0   0.230  -2.2151   3.7295   4.6414
 C4V  H49  H  HCH1   0   0.228  -2.1206   1.8246   3.0780
 C4V  H58  H  HCH2   0   0.240  -4.6037  -3.7529   0.8126
 C4V  H59  H  HCH2   0   0.242  -4.1309  -4.9533   2.1005
 C4V  H40  H  HCH2   0   0.210  -3.3766   2.9904   1.2452
 C4V  H41  H  HCH2   0   0.236  -1.9639   3.9818   0.9459
 C4V  H42  H  HCH1   0   0.232  -1.7858   4.4597  -1.0640
 C4V  H61  H  HCR6   0   0.263   4.0955  -1.1793   0.8229
 C4V  H33  H  HCR6   0   0.236  -4.4144  -1.4890   1.6554
 C4V  H34  H  HCR6   0   0.248  -4.0538   0.8904   1.1448
 C4V  H35  H  HCR6   0   0.262  -0.3257  -2.3111   0.7491
 C4V  H36  H  HCH1   0   0.264  -2.0081  -3.7633   2.4892
 C4V  H37  H  HNH1   0   0.415   0.2089   1.3204   0.0983
 C4V  H39  H  HCH2   0   0.219  -3.1457   2.3903  -1.1871
 C4V  H38  H  HCH2   0   0.237  -1.7198   1.4768  -1.6657
 C4V  H48  H  HCH3   0   0.246   0.5778   4.4518  -1.8588
 C4V  H47  H  HCH3   0   0.231   0.4100   3.5106  -0.3848
 C4V  H46  H  HCH3   0   0.207   0.5403   2.6956  -1.9601
 C4V  H60  H  HNH1   0   0.393   2.1709   1.5304  -0.7133
 C4V  H62  H  HCR6   0   0.248   6.4110  -1.6291   0.2244
 C4V  H63  H  HCR6   0   0.250   6.2060   1.2971  -2.8840
 C4V  H64  H  HCR6   0   0.259   3.8632   1.7209  -2.3278
 C4V  H67  H  HCH3   0   0.245   8.0714  -1.5361  -2.0004
 C4V  H66  H  HCH3   0   0.243   8.2684   0.1231  -2.5549
 C4V  H65  H  HCH3   0   0.244   8.5841  -0.2931  -0.8739

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    1.500  0.020  1.500
 C4V  C22  C7   single    1.488  0.020  1.488
 C4V  C18  C19  single    1.516  0.020  1.516
 C4V  C18  C7   single    1.514  0.020  1.514
 C4V  O20  C19  deloc     1.250  0.020  1.250
 C4V  C19  O21  deloc     1.245  0.020  1.245
 C4V  C7   C1   single    1.489  0.020  1.489
 C4V  C32  C29  single    1.501  0.020  1.501
 C4V  C29  C28  aromatic  1.394  0.020  1.394
 C4V  C29  C30  aromatic  1.391  0.020  1.391
 C4V  C1   C6   aromatic  1.393  0.020  1.393
 C4V  C1   C2   aromatic  1.387  0.020  1.387
 C4V  C28  C27  aromatic  1.385  0.020  1.385
 C4V  O24  C23  double    1.218  0.020  1.218
 C4V  C6   C5   aromatic  1.391  0.020  1.391
 C4V  C30  C31  aromatic  1.387  0.020  1.387
 C4V  C27  C26  aromatic  1.395  0.020  1.395
 C4V  C2   C3   aromatic  1.388  0.020  1.388
 C4V  C31  C26  aromatic  1.392  0.020  1.392
 C4V  C23  N25  single    1.374  0.020  1.374
 C4V  C23  N8   single    1.363  0.020  1.363
 C4V  C26  N25  single    1.401  0.020  1.401
 C4V  C5   N8   single    1.392  0.020  1.392
 C4V  C5   C4   aromatic  1.408  0.020  1.408
 C4V  C3   C4   aromatic  1.385  0.020  1.385
 C4V  C4   N9   single    1.424  0.020  1.424
 C4V  N9   C10  single    1.464  0.020  1.464
 C4V  N9   C11  single    1.457  0.020  1.457
 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    1.525  0.020  1.525
 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  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  107.73  3.000
 C4V  H45  C13  H44  107.74  3.000
 C4V  H43  C13  H44  107.64  3.000
 C4V  H45  C13  C12  111.03  3.000
 C4V  H43  C13  C12  111.02  3.000
 C4V  H44  C13  C12  111.51  3.000
 C4V  H56  C18  C7   114.41  3.000
 C4V  H56  C18  C22  116.35  3.000
 C4V  C7   C18  C22   59.18  3.000
 C4V  H56  C18  C19  115.30  3.000
 C4V  C7   C18  C19  119.42  3.000
 C4V  C22  C18  C19  120.59  3.000
 C4V  H54  C17  H53  107.24  3.000
 C4V  H54  C17  H55  107.71  3.000
 C4V  H53  C17  H55  107.63  3.000
 C4V  H54  C17  C15  112.32  3.000
 C4V  H53  C17  C15  110.85  3.000
 C4V  H55  C17  C15  110.89  3.000
 C4V  H51  C16  H52  107.64  3.000
 C4V  H51  C16  H50  107.59  3.000
 C4V  H52  C16  H50  107.71  3.000
 C4V  H51  C16  C15  111.05  3.000
 C4V  H52  C16  C15  111.57  3.000
 C4V  H50  C16  C15  111.10  3.000
 C4V  H49  C15  C11  109.04  3.000
 C4V  H49  C15  C16  107.66  3.000
 C4V  C11  C15  C16  108.88  3.000
 C4V  H49  C15  C17  108.37  3.000
 C4V  C16  C15  C17  110.80  3.000
 C4V  C11  C15  C17  111.99  3.000
 C4V  O21  C19  O20  126.64  3.000
 C4V  O21  C19  C18  117.62  3.000
 C4V  O20  C19  C18  115.74  3.000
 C4V  H59  C22  H58  114.70  3.000
 C4V  H59  C22  C7   118.10  3.000
 C4V  H58  C22  C7   117.83  3.000
 C4V  H59  C22  C18  118.52  3.000
 C4V  H58  C22  C18  116.42  3.000
 C4V  C7   C22  C18   60.87  3.000
 C4V  N25  C23  O24  123.17  3.000
 C4V  N25  C23  N8   112.28  3.000
 C4V  O24  C23  N8   124.56  3.000
 C4V  H41  C11  H40  105.86  3.000
 C4V  H41  C11  N9   107.52  3.000
 C4V  H40  C11  N9   111.22  3.000
 C4V  H41  C11  C15  107.74  3.000
 C4V  H40  C11  C15  109.62  3.000
 C4V  N9   C11  C15  114.44  3.000
 C4V  H42  C12  C14  108.29  3.000
 C4V  H42  C12  C10  109.34  3.000
 C4V  C14  C12  C10  111.77  3.000
 C4V  H42  C12  C13  107.46  3.000
 C4V  C14  C12  C13  110.93  3.000
 C4V  C10  C12  C13  108.93  3.000
 C4V  H61  C27  C28  119.35  3.000
 C4V  H61  C27  C26  120.76  3.000
 C4V  C28  C27  C26  119.89  3.000
 C4V  C7   C1   C6   118.62  3.000
 C4V  C6   C1   C2   119.38  3.000
 C4V  C7   C1   C2   121.88  3.000
 C4V  H33  C2   C3   119.78  3.000
 C4V  H33  C2   C1   120.08  3.000
 C4V  C3   C2   C1   120.14  3.000
 C4V  H34  C3   C4   119.34  3.000
 C4V  H34  C3   C2   119.57  3.000
 C4V  C4   C3   C2   121.08  3.000
 C4V  N9   C4   C5   117.52  3.000
 C4V  N9   C4   C3   123.45  3.000
 C4V  C5   C4   C3   119.02  3.000
 C4V  N8   C5   C6   125.67  3.000
 C4V  N8   C5   C4   114.71  3.000
 C4V  C6   C5   C4   119.62  3.000
 C4V  H35  C6   C5   120.40  3.000
 C4V  H35  C6   C1   118.85  3.000
 C4V  C5   C6   C1   120.75  3.000
 C4V  H36  C7   C1   113.15  3.000
 C4V  H36  C7   C22  115.29  3.000
 C4V  C1   C7   C22  122.88  3.000
 C4V  H36  C7   C18  113.65  3.000
 C4V  C1   C7   C18  121.96  3.000
 C4V  C22  C7   C18   59.96  3.000
 C4V  H37  N8   C5   110.47  3.000
 C4V  H37  N8   C23  119.86  3.000
 C4V  C5   N8   C23  129.52  3.000
 C4V  C10  N9   C4   111.60  3.000
 C4V  C10  N9   C11  112.98  3.000
 C4V  C4   N9   C11  114.92  3.000
 C4V  H38  C10  H39  106.49  3.000
 C4V  H38  C10  N9   107.64  3.000
 C4V  H39  C10  N9   110.60  3.000
 C4V  H38  C10  C12  107.96  3.000
 C4V  H39  C10  C12  109.30  3.000
 C4V  N9   C10  C12  114.50  3.000
 C4V  H46  C14  H47  108.77  3.000
 C4V  H46  C14  H48  107.21  3.000
 C4V  H47  C14  H48  107.15  3.000
 C4V  H46  C14  C12  110.38  3.000
 C4V  H47  C14  C12  111.92  3.000
 C4V  H48  C14  C12  111.22  3.000
 C4V  H60  N25  C26  114.95  3.000
 C4V  H60  N25  C23  117.80  3.000
 C4V  C26  N25  C23  125.27  3.000
 C4V  C31  C26  N25  118.47  3.000
 C4V  N25  C26  C27  122.76  3.000
 C4V  C31  C26  C27  118.72  3.000
 C4V  H62  C28  C29  119.39  3.000
 C4V  H62  C28  C27  118.61  3.000
 C4V  C29  C28  C27  121.99  3.000
 C4V  C32  C29  C30  121.73  3.000
 C4V  C30  C29  C28  117.44  3.000
 C4V  C32  C29  C28  120.83  3.000
 C4V  H63  C30  C31  118.86  3.000
 C4V  H63  C30  C29  119.84  3.000
 C4V  C31  C30  C29  121.30  3.000
 C4V  H64  C31  C30  119.54  3.000
 C4V  H64  C31  C26  119.81  3.000
 C4V  C30  C31  C26  120.65  3.000
 C4V  H65  C32  H66  107.67  3.000
 C4V  H65  C32  H67  106.97  3.000
 C4V  H66  C32  H67  107.69  3.000
 C4V  H65  C32  C29  111.38  3.000
 C4V  H66  C32  C29  111.55  3.000
 C4V  H67  C32  C29  111.36  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_32  C6   C5   N8   C23     0.00   0.0  0
 C4V  CONST_33  C4   C5   N8   C23   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  Var_01    C1   C7   C22  C18   110.76  30.0  1
 C4V  Var_02    C6   C1   C7   C18   -74.84  30.0  2
 C4V  Var_03    C7   C22  C18  C19  -108.17  30.0  1
 C4V  Var_04    O20  C19  C18  C22  -164.20  30.0  3
 C4V  Var_05    H67  C32  C29  C28    59.48  30.0  2
 C4V  Var_06    C4   N9   C11  C15    57.79  30.0  2
 C4V  Var_07    N9   C10  C12  C13   177.74  30.0  2
 C4V  Var_08    N9   C11  C15  C17    58.50  30.0  3
 C4V  Var_09    H48  C14  C12  C13    56.36  30.0  3
 C4V  Var_10    H50  C16  C15  C17    60.04  30.0  3
 C4V  Var_11    H55  C17  C15  C16   -65.80  30.0  3
 C4V  Var_12    H44  C13  C12  C10    57.47  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-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

