# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:38:27 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N
#
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
 0V3  0V3  6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  65  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0V3
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
 0V3  N2   N  N     0  -0.514    3.5754  -2.3187   0.3777
 0V3  C1   C  CR66  0   0.224    4.3906  -1.2189   0.2646
 0V3  C2   C  CR66  0  -0.157    5.7536  -1.3384  -0.1034
 0V3  C3   C  CR16  0  -0.372    6.5895  -0.2188  -0.2270
 0V3  C4   C  CR56  0   0.362    6.0224   0.9992   0.0216
 0V3  N3   N  NR15  0  -0.750    6.5175   2.2867  -0.0095
 0V3  C5   C  CR5   0   0.689    5.4892   3.1158   0.3181
 0V3  N4   N  NH1   0  -0.676    5.6317   4.4437   0.3533
 0V3  C6   C  CH3   0  -0.543    6.8848   5.1252   0.1412
 0V3  N5   N  N     0  -0.536    4.3648   2.4726   0.5711
 0V3  C7   C  CR56  0   0.147    4.6633   1.1497   0.3938
 0V3  C8   C  CR6   0  -0.079    3.8316   0.0457   0.5296
 0V3  C9   C  CH2   0  -0.509    2.3897   0.2099   0.8992
 0V3  C10  C  CH2   0  -0.248    1.5085   0.4190  -0.3301
 0V3  N6   N  NH1   0  -0.599    0.1115   0.5091   0.0439
 0V3  C11  C  CH2   0  -0.238   -0.7693   0.7432  -1.0832
 0V3  C12  C  CH1   0  -0.255   -2.2355   0.7398  -0.6682
 0V3  C13  C  CH2   0  -0.416   -2.6675  -0.6099  -0.1006
 0V3  C14  C  CH2   0  -0.422   -4.1369  -0.6165   0.3034
 0V3  C15  C  CH1   0  -0.446   -5.0344  -0.2284  -0.8800
 0V3  C16  C  CSP   0   0.237   -6.4398  -0.2253  -0.4943
 0V3  C17  C  CSP   0   0.058   -7.5972  -0.2058  -0.1551
 0V3  C23  C  CH2   0  -0.421   -4.6088   1.1326  -1.4503
 0V3  C24  C  CH2   0  -0.429   -3.1350   1.1241  -1.8410
 0V3  C25  C  CR6   0   0.542    6.2948  -2.6565  -0.3662
 0V3  O1   O  O     0  -0.477    7.4488  -2.9030  -0.6866
 0V3  N8   N  NR16  0  -0.718    5.3794  -3.6768  -0.2294
 0V3  C26  C  CR6   0   0.638    4.0740  -3.4835   0.1326
 0V3  N9   N  NH2   0  -0.836    3.2994  -4.5916   0.1760
 0V3  H2   H  HCR6  0   0.264    7.6276  -0.3303  -0.5105
 0V3  H3   H  HNR5  0   0.423    7.4593   2.5557  -0.2437
 0V3  H4   H  HNH1  0   0.407    4.8355   4.9716   0.6673
 0V3  H5   H  HCH3  0   0.243    7.6177   4.9081   0.9221
 0V3  H6   H  HCH3  0   0.244    7.3216   4.8682  -0.8257
 0V3  H7   H  HCH3  0   0.270    6.6970   6.1946   0.1432
 0V3  H9   H  HCH2  0   0.234    2.0352  -0.6687   1.4384
 0V3  H10  H  HCH2  0   0.231    2.2806   1.0697   1.5662
 0V3  H11  H  HCH2  0   0.189    1.8645   1.3062  -0.8776
 0V3  H12  H  HCH2  0   0.218    1.6296  -0.4327  -1.0064
 0V3  H13  H  HNH1  0   0.334   -0.0014   1.2708   0.7038
 0V3  H15  H  HCH2  0   0.194   -0.5421   1.6900  -1.6015
 0V3  H16  H  HCH2  0   0.209   -0.6042  -0.0530  -1.8181
 0V3  H17  H  HCH1  0   0.213   -2.3701   1.4997   0.1150
 0V3  H18  H  HCH2  0   0.207   -2.4980  -1.3833  -0.8603
 0V3  H19  H  HCH2  0   0.235   -2.0452  -0.8753   0.7557
 0V3  H20  H  HCH2  0   0.240   -4.4233  -1.6017   0.6776
 0V3  H21  H  HCH2  0   0.222   -4.3014   0.0945   1.1195
 0V3  H22  H  HCH1  0   0.264   -4.9031  -0.9812  -1.6674
 0V3  H24  H  HCH2  0   0.241   -5.2287   1.3864  -2.3126
 0V3  H25  H  HCH2  0   0.223   -4.7857   1.9034  -0.6932
 0V3  H26  H  HCH2  0   0.233   -2.8554   2.1093  -2.2242
 0V3  H27  H  HCH2  0   0.213   -2.9812   0.4134  -2.6617
 0V3  H28  H  HNH2  0   0.401    2.4080  -4.4870   0.6318
 0V3  H29  H  HNH2  0   0.404    3.7320  -5.4925   0.2978
 0V3  C18  C  CR6   0  -0.230   -8.9632  -0.1852   0.2453
 0V3  C19  C  CR16  0  -0.105   -9.9877  -0.1131  -0.7041
 0V3  N1   N  N     0  -0.393  -11.2734  -0.0887  -0.3931
 0V3  C21  C  CR16  0  -0.068  -11.6094  -0.1363   0.8917
 0V3  C22  C  CR16  0  -0.317  -10.6770  -0.2097   1.9165
 0V3  C27  C  CR16  0  -0.199   -9.3328  -0.2346   1.5904
 0V3  H8   H  HCR6  0   0.263   -9.7377  -0.0741  -1.7587
 0V3  H14  H  HCR6  0   0.270  -12.6692  -0.1151   1.1174
 0V3  H23  H  HCR6  0   0.277  -11.0001  -0.2465   2.9476
 0V3  H30  H  HCR6  0   0.273   -8.5755  -0.2910   2.3608
 0V3  H1   H  HNR6  0   0.419    5.7106  -4.6133  -0.4205

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
 0V3  C17  C16  triple    1.206  0.020  1.206
 0V3  C16  C15  single    1.457  0.020  1.457
 0V3  C6   N4   single    1.442  0.020  1.442
 0V3  C14  C15  single    1.535  0.020  1.535
 0V3  C14  C13  single    1.524  0.020  1.524
 0V3  C15  C23  single    1.536  0.020  1.536
 0V3  N4   C5   single    1.336  0.020  1.336
 0V3  C13  C12  single    1.527  0.020  1.527
 0V3  C23  C24  single    1.525  0.020  1.525
 0V3  C12  C24  single    1.527  0.020  1.527
 0V3  C12  C11  single    1.524  0.020  1.524
 0V3  C5   N5   aromatic  1.320  0.020  1.320
 0V3  C5   N3   aromatic  1.361  0.020  1.361
 0V3  N6   C11  single    1.450  0.020  1.450
 0V3  N6   C10  single    1.449  0.020  1.449
 0V3  N5   C7   aromatic  1.368  0.020  1.368
 0V3  N3   C4   aromatic  1.380  0.020  1.380
 0V3  C10  C9   single    1.527  0.020  1.527
 0V3  C7   C4   aromatic  1.417  0.020  1.417
 0V3  C7   C8   aromatic  1.389  0.020  1.389
 0V3  C9   C8   single    1.498  0.020  1.498
 0V3  C4   C3   aromatic  1.366  0.020  1.366
 0V3  C8   C1   aromatic  1.408  0.020  1.408
 0V3  C3   C2   aromatic  1.403  0.020  1.403
 0V3  C1   C2   aromatic  1.417  0.020  1.417
 0V3  C1   N2   single    1.374  0.020  1.374
 0V3  C2   C25  single    1.449  0.020  1.449
 0V3  N2   C26  double    1.290  0.020  1.290
 0V3  C25  O1   double    1.223  0.020  1.223
 0V3  C25  N8   single    1.378  0.020  1.378
 0V3  C26  N8   single    1.368  0.020  1.368
 0V3  C26  N9   single    1.353  0.020  1.353
 0V3  C3   H2   single    0.930  0.020  1.080
 0V3  N3   H3   single    0.860  0.020  1.020
 0V3  N4   H4   single    0.860  0.020  1.020
 0V3  C6   H5   single    0.970  0.020  1.090
 0V3  C6   H6   single    0.970  0.020  1.090
 0V3  C6   H7   single    0.970  0.020  1.090
 0V3  C9   H9   single    0.970  0.020  1.090
 0V3  C9   H10  single    0.970  0.020  1.090
 0V3  C10  H11  single    0.970  0.020  1.090
 0V3  C10  H12  single    0.970  0.020  1.090
 0V3  N6   H13  single    0.890  0.020  1.040
 0V3  C11  H15  single    0.970  0.020  1.090
 0V3  C11  H16  single    0.970  0.020  1.090
 0V3  C12  H17  single    0.970  0.020  1.090
 0V3  C13  H18  single    0.970  0.020  1.090
 0V3  C13  H19  single    0.970  0.020  1.090
 0V3  C14  H20  single    0.970  0.020  1.090
 0V3  C14  H21  single    0.970  0.020  1.090
 0V3  C15  H22  single    0.970  0.020  1.090
 0V3  C23  H24  single    0.970  0.020  1.090
 0V3  C23  H25  single    0.970  0.020  1.090
 0V3  C24  H26  single    0.970  0.020  1.090
 0V3  C24  H27  single    0.970  0.020  1.090
 0V3  N9   H28  single    0.890  0.020  1.040
 0V3  N9   H29  single    0.890  0.020  1.040
 0V3  C17  C18  single    1.424  0.020  1.424
 0V3  C18  C19  aromatic  1.399  0.020  1.399
 0V3  C19  N1   aromatic  1.323  0.020  1.323
 0V3  N1   C21  aromatic  1.329  0.020  1.329
 0V3  C21  C22  aromatic  1.387  0.020  1.387
 0V3  C22  C27  aromatic  1.383  0.020  1.383
 0V3  C27  C18  aromatic  1.396  0.020  1.396
 0V3  C19  H8   single    0.930  0.020  1.080
 0V3  C21  H14  single    0.930  0.020  1.080
 0V3  C22  H23  single    0.930  0.020  1.080
 0V3  C27  H30  single    0.930  0.020  1.080
 0V3  N8   H1   single    0.860  0.020  1.020

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
 0V3  C26  N2   C1   118.54  3.000
 0V3  C8   C1   C2   120.44  3.000
 0V3  C2   C1   N2   121.65  3.000
 0V3  C8   C1   N2   117.91  3.000
 0V3  C25  C2   C3   119.18  3.000
 0V3  C25  C2   C1   118.89  3.000
 0V3  C3   C2   C1   121.93  3.000
 0V3  H2   C3   C4   122.53  3.000
 0V3  H2   C3   C2   120.84  3.000
 0V3  C4   C3   C2   116.62  3.000
 0V3  C7   C4   N3   104.54  3.000
 0V3  C7   C4   C3   122.72  3.000
 0V3  N3   C4   C3   132.74  3.000
 0V3  H3   N3   C5   126.86  3.000
 0V3  H3   N3   C4   126.17  3.000
 0V3  C5   N3   C4   106.97  3.000
 0V3  N5   C5   N4   124.76  3.000
 0V3  N5   C5   N3   113.13  3.000
 0V3  N4   C5   N3   122.10  3.000
 0V3  H4   N4   C6   119.07  3.000
 0V3  H4   N4   C5   116.46  3.000
 0V3  C6   N4   C5   123.95  3.000
 0V3  H7   C6   H6   107.62  3.000
 0V3  H7   C6   H5   108.08  3.000
 0V3  H6   C6   H5   108.53  3.000
 0V3  H7   C6   N4   108.35  3.000
 0V3  H6   C6   N4   111.51  3.000
 0V3  H5   C6   N4   112.57  3.000
 0V3  C7   N5   C5   105.11  3.000
 0V3  C8   C7   N5   128.71  3.000
 0V3  C8   C7   C4   121.04  3.000
 0V3  N5   C7   C4   110.25  3.000
 0V3  C9   C8   C7   120.90  3.000
 0V3  C9   C8   C1   121.82  3.000
 0V3  C7   C8   C1   117.25  3.000
 0V3  H10  C9   H9   107.43  3.000
 0V3  H10  C9   C10  109.01  3.000
 0V3  H9   C9   C10  108.72  3.000
 0V3  H10  C9   C8   109.44  3.000
 0V3  H9   C9   C8   110.30  3.000
 0V3  C10  C9   C8   111.83  3.000
 0V3  H12  C10  H11  106.49  3.000
 0V3  H12  C10  N6   108.33  3.000
 0V3  H11  C10  N6   112.94  3.000
 0V3  H12  C10  C9   109.10  3.000
 0V3  H11  C10  C9   108.91  3.000
 0V3  N6   C10  C9   110.92  3.000
 0V3  H13  N6   C11  108.48  3.000
 0V3  H13  N6   C10  108.78  3.000
 0V3  C11  N6   C10  113.28  3.000
 0V3  H16  C11  H15  106.11  3.000
 0V3  H16  C11  C12  109.02  3.000
 0V3  H15  C11  C12  109.15  3.000
 0V3  H16  C11  N6   108.21  3.000
 0V3  H15  C11  N6   112.26  3.000
 0V3  C12  C11  N6   111.87  3.000
 0V3  H17  C12  C24  107.52  3.000
 0V3  H17  C12  C13  108.15  3.000
 0V3  C24  C12  C13  109.95  3.000
 0V3  H17  C12  C11  108.08  3.000
 0V3  C24  C12  C11  110.92  3.000
 0V3  C13  C12  C11  112.05  3.000
 0V3  H19  C13  H18  106.49  3.000
 0V3  H19  C13  C14  109.92  3.000
 0V3  H18  C13  C14  109.23  3.000
 0V3  H19  C13  C12  110.20  3.000
 0V3  H18  C13  C12  108.79  3.000
 0V3  C14  C13  C12  112.04  3.000
 0V3  H21  C14  H20  106.92  3.000
 0V3  H21  C14  C15  108.82  3.000
 0V3  H20  C14  C15  109.80  3.000
 0V3  H21  C14  C13  109.86  3.000
 0V3  H20  C14  C13  110.34  3.000
 0V3  C15  C14  C13  110.99  3.000
 0V3  H22  C15  C23  107.96  3.000
 0V3  H22  C15  C16  107.87  3.000
 0V3  C23  C15  C16  111.32  3.000
 0V3  H22  C15  C14  108.05  3.000
 0V3  C23  C15  C14  110.38  3.000
 0V3  C16  C15  C14  111.12  3.000
 0V3  C17  C16  C15  180.00  3.000
 0V3  C18  C17  C16  180.00  3.000
 0V3  H25  C23  H24  106.90  3.000
 0V3  H25  C23  C24  109.71  3.000
 0V3  H24  C23  C24  110.35  3.000
 0V3  H25  C23  C15  108.80  3.000
 0V3  H24  C23  C15  109.99  3.000
 0V3  C24  C23  C15  110.99  3.000
 0V3  H27  C24  H26  106.60  3.000
 0V3  H27  C24  C23  109.33  3.000
 0V3  H26  C24  C23  109.39  3.000
 0V3  H27  C24  C12  109.22  3.000
 0V3  H26  C24  C12  110.19  3.000
 0V3  C23  C24  C12  111.96  3.000
 0V3  N8   C25  O1   120.26  3.000
 0V3  N8   C25  C2   114.05  3.000
 0V3  O1   C25  C2   125.69  3.000
 0V3  H1   N8   C26  119.54  3.000
 0V3  H1   N8   C25  116.70  3.000
 0V3  C26  N8   C25  123.75  3.000
 0V3  N9   C26  N8   116.04  3.000
 0V3  N9   C26  N2   120.80  3.000
 0V3  N8   C26  N2   123.11  3.000
 0V3  H29  N9   H28  114.76  3.000
 0V3  H29  N9   C26  119.40  3.000
 0V3  H28  N9   C26  115.88  3.000
 0V3  C27  C18  C19  117.52  3.000
 0V3  C27  C18  C17  121.64  3.000
 0V3  C19  C18  C17  120.85  3.000
 0V3  H8   C19  N1   116.87  3.000
 0V3  H8   C19  C18  119.54  3.000
 0V3  N1   C19  C18  123.59  3.000
 0V3  C21  N1   C19  118.19  3.000
 0V3  H14  C21  C22  120.29  3.000
 0V3  H14  C21  N1   116.61  3.000
 0V3  C22  C21  N1   123.10  3.000
 0V3  H23  C22  C27  120.97  3.000
 0V3  H23  C22  C21  120.36  3.000
 0V3  C27  C22  C21  118.67  3.000
 0V3  H30  C27  C22  120.88  3.000
 0V3  H30  C27  C18  120.19  3.000
 0V3  C22  C27  C18  118.93  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
 0V3  CONST_01  N5   C7   C8   C1   180.00   0.0  0
 0V3  CONST_02  C4   C7   C8   C1     0.00   0.0  0
 0V3  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 0V3  CONST_04  N3   C4   C3   C2   180.00   0.0  0
 0V3  CONST_05  C7   C4   C3   C2     0.00   0.0  0
 0V3  CONST_06  C7   C8   C1   C2     0.00   0.0  0
 0V3  CONST_07  C5   N3   C4   C3   180.00   0.0  0
 0V3  CONST_08  N5   C7   C4   C3   180.00   0.0  0
 0V3  CONST_09  C8   C7   C4   C3     0.00   0.0  0
 0V3  CONST_10  C8   C1   C2   C3     0.00   0.0  0
 0V3  CONST_11  N5   C5   N3   C4     0.00   0.0  0
 0V3  CONST_12  C5   N5   C7   C4     0.00   0.0  0
 0V3  CONST_13  C7   N5   C5   N3     0.00   0.0  0
 0V3  CONST_14  N5   C7   C4   N3     0.00   0.0  0
 0V3  CONST_15  C8   C7   C4   N3   180.00   0.0  0
 0V3  CONST_16  C8   C7   N5   C5   180.00   0.0  0
 0V3  CONST_17  C7   C4   N3   C5     0.00   0.0  0
 0V3  CONST_18  C21  N1   C19  C18    0.00   0.0  0
 0V3  CONST_19  C21  C22  C27  C18    0.00   0.0  0
 0V3  CONST_20  C22  C27  C18  C19    0.00   0.0  0
 0V3  CONST_21  C22  C21  N1   C19    0.00   0.0  0
 0V3  CONST_22  C27  C18  C19  N1     0.00   0.0  0
 0V3  CONST_23  C27  C22  C21  N1     0.00   0.0  0
 0V3  CONST_24  C25  N8   C26  N2     0.00   0.0  0
 0V3  CONST_25  N8   C26  N2   C1     0.00   0.0  0
 0V3  CONST_26  C26  N8   C25  C2     0.00   0.0  0
 0V3  CONST_27  C9   C8   C1   N2     0.00   0.0  0
 0V3  CONST_28  C9   C8   C1   C2   180.00   0.0  0
 0V3  CONST_29  N4   C5   N3   C4   180.00   0.0  0
 0V3  CONST_30  C9   C8   C7   C4   180.00   0.0  0
 0V3  CONST_31  C7   N5   C5   N4   180.00   0.0  0
 0V3  CONST_32  C9   C8   C7   N5     0.00   0.0  0
 0V3  CONST_33  N1   C19  C18  C17  180.00   0.0  0
 0V3  CONST_34  C22  C27  C18  C17  180.00   0.0  0
 0V3  CONST_35  N9   C26  N2   C1   180.00   0.0  0
 0V3  CONST_36  N9   C26  N8   C25  180.00   0.0  0
 0V3  CONST_37  C26  N8   C25  O1   180.00   0.0  0
 0V3  CONST_38  H2   C3   C2   C1   180.00   0.0  0
 0V3  CONST_39  H3   N3   C4   C3     0.00   0.0  0
 0V3  CONST_40  H23  C22  C27  C18  180.00   0.0  0
 0V3  CONST_41  H30  C27  C18  C19  180.00   0.0  0
 0V3  CONST_42  H14  C21  N1   C19  180.00   0.0  0
 0V3  CONST_43  H8   C19  N1   C21  180.00   0.0  0
 0V3  CONST_44  H1   N8   C26  N2   180.00   0.0  0
 0V3  CONST_45  C6   N4   C5   N3     0.00   0.0  0
 0V3  CONST_46  N5   C5   N4   C6   180.00   0.0  0
 0V3  CONST_47  H4   N4   C5   N3   180.00   0.0  0
 0V3  Var_01    C15  C14  C13  C12   56.38  30.0  1
 0V3  Var_02    C15  C23  C24  C12  -56.43  30.0  1
 0V3  Var_03    C10  C9   C8   C1   -90.33  30.0  2
 0V3  Var_04    N6   C10  C9   C8   177.16  30.0  1
 0V3  Var_05    C12  C11  N6   C10  176.20  30.0  3
 0V3  Var_06    H5   C6   N4   C5   -65.18  30.0  3
 0V3  Var_07    C11  N6   C10  C9   178.48  30.0  1

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
 0V3  chir_01  C12  C13  C24  C11  positiv
 0V3  chir_02  C15  C16  C14  C23  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
 0V3  plan-1  C16  0.020
 0V3  plan-1  C17  0.020
 0V3  plan-1  C18  0.020
 0V3  plan-1  C19  0.020
 0V3  plan-1  N1   0.020
 0V3  plan-1  C21  0.020
 0V3  plan-1  C22  0.020
 0V3  plan-1  C27  0.020
 0V3  plan-1  H8   0.020
 0V3  plan-1  H14  0.020
 0V3  plan-1  H23  0.020
 0V3  plan-1  H30  0.020
 0V3  plan-2  N2   0.020
 0V3  plan-2  C1   0.020
 0V3  plan-2  C2   0.020
 0V3  plan-2  C3   0.020
 0V3  plan-2  C4   0.020
 0V3  plan-2  N3   0.020
 0V3  plan-2  C5   0.020
 0V3  plan-2  N4   0.020
 0V3  plan-2  N5   0.020
 0V3  plan-2  C7   0.020
 0V3  plan-2  C8   0.020
 0V3  plan-2  C9   0.020
 0V3  plan-2  C25  0.020
 0V3  plan-2  O1   0.020
 0V3  plan-2  N8   0.020
 0V3  plan-2  C26  0.020
 0V3  plan-2  N9   0.020
 0V3  plan-2  H2   0.020
 0V3  plan-2  H3   0.020
 0V3  plan-2  H28  0.020
 0V3  plan-2  H29  0.020
 0V3  plan-2  H1   0.020
 0V3  plan-3  C5   0.020
 0V3  plan-3  N4   0.020
 0V3  plan-3  C6   0.020
 0V3  plan-3  H4   0.020

