# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 13:09:18 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC
#
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
 CG4  CG4  '4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid'  ligand  60  38  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CG4
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
 CG4  O18  O  OC    -1  -0.595  -8.8457   0.5680   0.5522
 CG4  C16  C  C      0   0.394  -8.6271  -0.6569   0.6266
 CG4  O17  O  O      0  -0.596  -9.4725  -1.5562   0.8015
 CG4  C7   C  CR6    0  -0.111  -7.1803  -1.1019   0.4856
 CG4  C5   C  CR16   0  -0.277  -6.8299  -2.4483   0.5568
 CG4  C3   C  CR16   0  -0.347  -5.5162  -2.8548   0.4172
 CG4  C6   C  CR16   0  -0.281  -6.1585  -0.1829   0.2766
 CG4  C4   C  CR16   0  -0.306  -4.8325  -0.5681   0.1350
 CG4  C2   C  CR6    0   0.369  -4.4982  -1.9217   0.2013
 CG4  N1   N  NH1    0  -0.760  -3.2039  -2.4331   0.0604
 CG4  C8   C  C      0   0.530  -2.0469  -1.7827  -0.2148
 CG4  O9   O  O      0  -0.454  -1.9481  -0.5711  -0.3070
 CG4  C15  C  CR6    0  -0.016  -0.8523  -2.6661  -0.3955
 CG4  C13  C  CR16   0  -0.308  -0.9359  -3.9841  -0.8381
 CG4  C11  C  CR16   0  -0.223   0.2244  -4.7223  -1.0214
 CG4  C14  C  CR16   0  -0.314   0.3961  -2.1044  -0.1532
 CG4  C12  C  CR6    0   0.082   1.5651  -2.8402  -0.3214
 CG4  C10  C  CR16   0  -0.322   1.4639  -4.1593  -0.7669
 CG4  C24  C  CR6    0   0.176   2.8685  -2.2013  -0.0488
 CG4  C22  C  CR16   0  -0.058   3.9761  -2.9362   0.2285
 CG4  N23  N  N      0  -0.499   2.8723  -0.8373  -0.0763
 CG4  C21  C  CR6    0   0.476   3.9749  -0.1874   0.1597
 CG4  C19  C  CR56   0   0.395   5.1927  -0.8869   0.4399
 CG4  N27  N  N      0  -0.462   6.3997  -0.4328   0.6964
 CG4  C26  C  CR15   0  -0.203   7.1530  -1.5414   0.8942
 CG4  C25  C  CR15   0  -0.102   6.4027  -2.6837   0.7591
 CG4  N20  N  N      0  -0.482   5.1435  -2.2510   0.4652
 CG4  N28  N  NH1    0  -0.787   4.0550   1.1621   0.1582
 CG4  C33  C  C      0   0.383   3.0643   2.1229  -0.0492
 CG4  C31  C  C1     0  -0.516   3.4435   3.4545   0.1863
 CG4  C29  C  C      0   0.334   2.5514   4.4935   0.0064
 CG4  O36  O  O2     0  -0.464   2.8380   5.7901   0.2145
 CG4  C37  C  CH3    0  -0.440   4.1387   6.1291   0.6503
 CG4  C34  C  C1     0  -0.335   1.7716   1.8565  -0.4710
 CG4  C32  C  C1     0  -0.373   0.8721   2.9092  -0.6495
 CG4  C30  C  C      0   0.296   1.2337   4.2216  -0.4191
 CG4  O35  O  O2     0  -0.466   0.4300   5.2947  -0.5652
 CG4  C38  C  CH3    0  -0.436  -0.9013   5.0663  -0.9763
 CG4  H2   H  HCR6   0   0.246  -7.5981  -3.1927   0.7183
 CG4  H3   H  HCR6   0   0.263  -5.2751  -3.9108   0.4690
 CG4  H4   H  HCR6   0   0.244  -6.3990   0.8708   0.2220
 CG4  H5   H  HCR6   0   0.274  -4.0772   0.1838  -0.0210
 CG4  H6   H  HNH1   0   0.421  -3.1384  -3.4301   0.1968
 CG4  H7   H  HCR6   0   0.263  -1.8873  -4.4415  -1.0789
 CG4  H8   H  HCR6   0   0.270   0.1615  -5.7388  -1.3856
 CG4  H9   H  HCR6   0   0.262   0.4605  -1.0800   0.1846
 CG4  H10  H  HCR6   0   0.260   2.3534  -4.7499  -0.9442
 CG4  H11  H  HCR6   0   0.309   4.0170  -4.0116   0.2949
 CG4  H12  H  HCR5   0   0.265   8.2051  -1.4803   1.1253
 CG4  H13  H  HCR5   0   0.307   6.6499  -3.7280   0.8416
 CG4  H14  H  HNH1   0   0.418   4.9690   1.5258   0.3859
 CG4  H15  H  H      0   0.294   4.4557   3.6571   0.5145
 CG4  H16  H  HCH3   0   0.229   4.3820   5.6629   1.6088
 CG4  H17  H  HCH3   0   0.229   4.9011   5.8487  -0.0815
 CG4  H18  H  HCH3   0   0.262   4.1516   7.2092   0.7724
 CG4  H19  H  H      0   0.288   1.4472   0.8499  -0.6690
 CG4  H20  H  H      0   0.280  -0.1287   2.6619  -0.9769
 CG4  H21  H  HCH3   0   0.258  -1.3834   6.0398  -1.0237
 CG4  H22  H  HCH3   0   0.226  -0.9500   4.6011  -1.9648
 CG4  H23  H  HCH3   0   0.226  -1.4459   4.4373  -0.2666

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
 CG4  O9   C8   double    1.219  0.020  1.219
 CG4  C13  C11  aromatic  1.387  0.020  1.387
 CG4  C13  C15  aromatic  1.393  0.020  1.393
 CG4  C11  C10  aromatic  1.385  0.020  1.385
 CG4  C8   C15  single    1.497  0.020  1.497
 CG4  C8   N1   single    1.356  0.020  1.356
 CG4  C15  C14  aromatic  1.390  0.020  1.390
 CG4  C10  C12  aromatic  1.396  0.020  1.396
 CG4  C4   C6   aromatic  1.388  0.020  1.388
 CG4  C4   C2   aromatic  1.396  0.020  1.396
 CG4  C6   C7   aromatic  1.390  0.020  1.390
 CG4  O17  C16  deloc     1.247  0.020  1.247
 CG4  C14  C12  aromatic  1.391  0.020  1.391
 CG4  N1   C2   single    1.399  0.020  1.399
 CG4  C12  C24  single    1.477  0.020  1.477
 CG4  C2   C3   aromatic  1.398  0.020  1.398
 CG4  C37  O36  single    1.413  0.020  1.413
 CG4  C7   C16  single    1.520  0.020  1.520
 CG4  C7   C5   aromatic  1.393  0.020  1.393
 CG4  C16  O18  deloc     1.247  0.020  1.247
 CG4  O36  C29  single    1.344  0.020  1.344
 CG4  C3   C5   aromatic  1.382  0.020  1.382
 CG4  C24  C22  aromatic  1.358  0.020  1.358
 CG4  C24  N23  aromatic  1.364  0.020  1.364
 CG4  C38  O35  single    1.412  0.020  1.412
 CG4  C22  N20  aromatic  1.374  0.020  1.374
 CG4  N23  C21  aromatic  1.301  0.020  1.301
 CG4  C29  C31  aromatic  1.381  0.020  1.381
 CG4  C29  C30  aromatic  1.411  0.020  1.411
 CG4  C31  C33  aromatic  1.404  0.020  1.404
 CG4  O35  C30  single    1.349  0.020  1.349
 CG4  N20  C19  aromatic  1.365  0.020  1.365
 CG4  N20  C25  aromatic  1.364  0.020  1.364
 CG4  C21  C19  aromatic  1.432  0.020  1.432
 CG4  C21  N28  single    1.352  0.020  1.352
 CG4  C30  C32  aromatic  1.381  0.020  1.381
 CG4  C19  N27  aromatic  1.315  0.020  1.315
 CG4  C33  N28  single    1.396  0.020  1.396
 CG4  C33  C34  aromatic  1.386  0.020  1.386
 CG4  C25  C26  aromatic  1.373  0.020  1.373
 CG4  C32  C34  aromatic  1.396  0.020  1.396
 CG4  N27  C26  aromatic  1.355  0.020  1.355
 CG4  C5   H2   single    0.930  0.020  1.080
 CG4  C3   H3   single    0.930  0.020  1.080
 CG4  C6   H4   single    0.930  0.020  1.080
 CG4  C4   H5   single    0.930  0.020  1.080
 CG4  N1   H6   single    0.860  0.020  1.020
 CG4  C13  H7   single    0.930  0.020  1.080
 CG4  C11  H8   single    0.930  0.020  1.080
 CG4  C14  H9   single    0.930  0.020  1.080
 CG4  C10  H10  single    0.930  0.020  1.080
 CG4  C22  H11  single    0.930  0.020  1.080
 CG4  C26  H12  single    0.930  0.020  1.080
 CG4  C25  H13  single    0.930  0.020  1.080
 CG4  N28  H14  single    0.860  0.020  1.020
 CG4  C31  H15  single    0.930  0.020  1.080
 CG4  C37  H16  single    0.970  0.020  1.090
 CG4  C37  H17  single    0.970  0.020  1.090
 CG4  C37  H18  single    0.970  0.020  1.090
 CG4  C34  H19  single    0.930  0.020  1.080
 CG4  C32  H20  single    0.930  0.020  1.080
 CG4  C38  H21  single    0.970  0.020  1.090
 CG4  C38  H22  single    0.970  0.020  1.090
 CG4  C38  H23  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
 CG4  C7   C16  O17  116.57  3.000
 CG4  C7   C16  O18  116.68  3.000
 CG4  O17  C16  O18  126.75  3.000
 CG4  C6   C7   C5   117.50  3.000
 CG4  C5   C7   C16  121.17  3.000
 CG4  C6   C7   C16  121.33  3.000
 CG4  H2   C5   C3   119.18  3.000
 CG4  H2   C5   C7   119.60  3.000
 CG4  C3   C5   C7   121.21  3.000
 CG4  H3   C3   C2   119.70  3.000
 CG4  H3   C3   C5   119.53  3.000
 CG4  C2   C3   C5   120.76  3.000
 CG4  H4   C6   C4   118.51  3.000
 CG4  H4   C6   C7   119.21  3.000
 CG4  C4   C6   C7   122.28  3.000
 CG4  H5   C4   C2   121.06  3.000
 CG4  H5   C4   C6   119.40  3.000
 CG4  C2   C4   C6   119.54  3.000
 CG4  N1   C2   C4   124.85  3.000
 CG4  N1   C2   C3   116.45  3.000
 CG4  C4   C2   C3   118.70  3.000
 CG4  H6   N1   C8   116.51  3.000
 CG4  H6   N1   C2   114.08  3.000
 CG4  C8   N1   C2   129.41  3.000
 CG4  C15  C8   O9   120.85  3.000
 CG4  C15  C8   N1   115.00  3.000
 CG4  O9   C8   N1   124.15  3.000
 CG4  C14  C15  C13  119.44  3.000
 CG4  C14  C15  C8   117.21  3.000
 CG4  C13  C15  C8   123.30  3.000
 CG4  H7   C13  C11  118.73  3.000
 CG4  H7   C13  C15  121.54  3.000
 CG4  C11  C13  C15  119.69  3.000
 CG4  H8   C11  C10  119.73  3.000
 CG4  H8   C11  C13  119.73  3.000
 CG4  C10  C11  C13  120.53  3.000
 CG4  H9   C14  C12  119.28  3.000
 CG4  H9   C14  C15  119.41  3.000
 CG4  C12  C14  C15  121.31  3.000
 CG4  C24  C12  C10  122.11  3.000
 CG4  C24  C12  C14  119.36  3.000
 CG4  C10  C12  C14  118.52  3.000
 CG4  H10  C10  C12  120.55  3.000
 CG4  H10  C10  C11  118.92  3.000
 CG4  C12  C10  C11  120.50  3.000
 CG4  N23  C24  C22  122.89  3.000
 CG4  N23  C24  C12  115.54  3.000
 CG4  C22  C24  C12  121.56  3.000
 CG4  H11  C22  N20  117.03  3.000
 CG4  H11  C22  C24  125.69  3.000
 CG4  N20  C22  C24  117.27  3.000
 CG4  C21  N23  C24  119.86  3.000
 CG4  N28  C21  C19  115.94  3.000
 CG4  N28  C21  N23  123.26  3.000
 CG4  C19  C21  N23  120.80  3.000
 CG4  N20  C19  N27  112.00  3.000
 CG4  N27  C19  C21  130.55  3.000
 CG4  N20  C19  C21  117.45  3.000
 CG4  C26  N27  C19  104.84  3.000
 CG4  H12  C26  C25  126.94  3.000
 CG4  H12  C26  N27  121.81  3.000
 CG4  C25  C26  N27  111.25  3.000
 CG4  H13  C25  N20  122.45  3.000
 CG4  H13  C25  C26  132.38  3.000
 CG4  N20  C25  C26  105.18  3.000
 CG4  C25  N20  C19  106.72  3.000
 CG4  C25  N20  C22  131.56  3.000
 CG4  C19  N20  C22  121.71  3.000
 CG4  H14  N28  C33  115.35  3.000
 CG4  H14  N28  C21  114.39  3.000
 CG4  C33  N28  C21  130.19  3.000
 CG4  C34  C33  C31  119.02  3.000
 CG4  C34  C33  N28  125.11  3.000
 CG4  C31  C33  N28  115.86  3.000
 CG4  H15  C31  C29  120.15  3.000
 CG4  H15  C31  C33  118.72  3.000
 CG4  C29  C31  C33  121.13  3.000
 CG4  C30  C29  O36  115.57  3.000
 CG4  C30  C29  C31  119.83  3.000
 CG4  O36  C29  C31  124.59  3.000
 CG4  C37  O36  C29  118.39  3.000
 CG4  H18  C37  H17  108.77  3.000
 CG4  H18  C37  H16  108.82  3.000
 CG4  H17  C37  H16  108.80  3.000
 CG4  H18  C37  O36  106.49  3.000
 CG4  H17  C37  O36  111.96  3.000
 CG4  H16  C37  O36  111.90  3.000
 CG4  H19  C34  C32  119.18  3.000
 CG4  H19  C34  C33  121.14  3.000
 CG4  C32  C34  C33  119.67  3.000
 CG4  H20  C32  C30  120.67  3.000
 CG4  H20  C32  C34  117.55  3.000
 CG4  C30  C32  C34  121.78  3.000
 CG4  O35  C30  C32  125.61  3.000
 CG4  C32  C30  C29  118.55  3.000
 CG4  O35  C30  C29  115.84  3.000
 CG4  C38  O35  C30  117.69  3.000
 CG4  H23  C38  H22  108.64  3.000
 CG4  H23  C38  H21  108.81  3.000
 CG4  H22  C38  H21  108.76  3.000
 CG4  H23  C38  O35  111.94  3.000
 CG4  H22  C38  O35  111.97  3.000
 CG4  H21  C38  O35  106.61  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
 CG4  CONST_01  C2   C4   C6   C7     0.00   0.0  0
 CG4  CONST_02  C2   C3   C5   C7     0.00   0.0  0
 CG4  CONST_03  C4   C6   C7   C5     0.00   0.0  0
 CG4  CONST_04  C4   C2   C3   C5     0.00   0.0  0
 CG4  CONST_05  C6   C4   C2   C3     0.00   0.0  0
 CG4  CONST_06  C6   C7   C5   C3     0.00   0.0  0
 CG4  CONST_07  C10  C11  C13  C15    0.00   0.0  0
 CG4  CONST_08  C10  C12  C14  C15    0.00   0.0  0
 CG4  CONST_09  C24  C12  C14  C15  180.00   0.0  0
 CG4  CONST_10  C12  C10  C11  C13    0.00   0.0  0
 CG4  CONST_11  C12  C14  C15  C13    0.00   0.0  0
 CG4  CONST_12  C14  C15  C13  C11    0.00   0.0  0
 CG4  CONST_13  C14  C12  C10  C11    0.00   0.0  0
 CG4  CONST_14  C24  C12  C10  C11  180.00   0.0  0
 CG4  CONST_17  N20  C22  C24  C12  180.00   0.0  0
 CG4  CONST_18  C21  N23  C24  C12  180.00   0.0  0
 CG4  CONST_21  C19  N20  C22  C24    0.00   0.0  0
 CG4  CONST_22  C25  N20  C22  C24  180.00   0.0  0
 CG4  CONST_23  C19  C21  N23  C24    0.00   0.0  0
 CG4  CONST_24  C21  N23  C24  C22    0.00   0.0  0
 CG4  CONST_25  C21  C19  N20  C22    0.00   0.0  0
 CG4  CONST_26  N27  C19  N20  C22  180.00   0.0  0
 CG4  CONST_27  C26  C25  N20  C22  180.00   0.0  0
 CG4  CONST_28  N20  C22  C24  N23    0.00   0.0  0
 CG4  CONST_29  N20  C19  C21  N23    0.00   0.0  0
 CG4  CONST_30  N27  C19  C21  N23  180.00   0.0  0
 CG4  CONST_31  C25  N20  C19  C21  180.00   0.0  0
 CG4  CONST_32  C26  N27  C19  C21  180.00   0.0  0
 CG4  CONST_33  C26  C25  N20  C19    0.00   0.0  0
 CG4  CONST_34  C25  C26  N27  C19    0.00   0.0  0
 CG4  CONST_35  C25  N20  C19  N27    0.00   0.0  0
 CG4  CONST_36  N20  C25  C26  N27    0.00   0.0  0
 CG4  CONST_37  N20  C19  N27  C26    0.00   0.0  0
 CG4  CONST_38  C30  C29  C31  C33    0.00   0.0  0
 CG4  CONST_39  C30  C32  C34  C33    0.00   0.0  0
 CG4  CONST_40  C32  C30  C29  C31    0.00   0.0  0
 CG4  CONST_41  C32  C34  C33  C31    0.00   0.0  0
 CG4  CONST_42  C34  C33  C31  C29    0.00   0.0  0
 CG4  CONST_43  C34  C32  C30  C29    0.00   0.0  0
 CG4  CONST_44  C4   C6   C7   C16  180.00   0.0  0
 CG4  CONST_45  C3   C5   C7   C16  180.00   0.0  0
 CG4  CONST_46  N1   C2   C3   C5   180.00   0.0  0
 CG4  CONST_47  N1   C2   C4   C6   180.00   0.0  0
 CG4  CONST_48  C11  C13  C15  C8   180.00   0.0  0
 CG4  CONST_49  C12  C14  C15  C8   180.00   0.0  0
 CG4  CONST_50  N28  C21  N23  C24  180.00   0.0  0
 CG4  CONST_51  N28  C21  C19  N27    0.00   0.0  0
 CG4  CONST_52  N28  C21  C19  N20  180.00   0.0  0
 CG4  CONST_53  C29  C31  C33  N28  180.00   0.0  0
 CG4  CONST_54  C32  C34  C33  N28  180.00   0.0  0
 CG4  CONST_55  O36  C29  C31  C33  180.00   0.0  0
 CG4  CONST_56  O35  C30  C29  C31  180.00   0.0  0
 CG4  CONST_57  C32  C30  C29  O36  180.00   0.0  0
 CG4  CONST_58  O35  C30  C32  C34  180.00   0.0  0
 CG4  CONST_59  H5   C4   C6   C7   180.00   0.0  0
 CG4  CONST_60  H3   C3   C5   C7   180.00   0.0  0
 CG4  CONST_61  H4   C6   C7   C5   180.00   0.0  0
 CG4  CONST_62  H2   C5   C7   C6   180.00   0.0  0
 CG4  CONST_63  H8   C11  C13  C15  180.00   0.0  0
 CG4  CONST_64  H10  C10  C11  C13  180.00   0.0  0
 CG4  CONST_65  H9   C14  C15  C13  180.00   0.0  0
 CG4  CONST_66  H7   C13  C15  C14  180.00   0.0  0
 CG4  CONST_67  H11  C22  C24  C12    0.00   0.0  0
 CG4  CONST_68  H13  C25  N20  C22    0.00   0.0  0
 CG4  CONST_69  H12  C26  N27  C19  180.00   0.0  0
 CG4  CONST_70  H20  C32  C34  C33  180.00   0.0  0
 CG4  CONST_71  H19  C34  C33  C31  180.00   0.0  0
 CG4  CONST_72  H15  C31  C33  C34  180.00   0.0  0
 CG4  CONST_73  C15  C8   N1   C2   180.00   0.0  0
 CG4  CONST_74  C8   N1   C2   C3   180.00   0.0  0
 CG4  CONST_75  C8   N1   C2   C4     0.00   0.0  0
 CG4  CONST_76  H6   N1   C2   C3     0.00   0.0  0
 CG4  CONST_77  O9   C8   N1   C2     0.00   0.0  0
 CG4  Var_01    C33  N28  C21  N23    1.40  30.0  2
 CG4  Var_02    C31  C33  N28  C21  172.06  30.0  2
 CG4  Var_03    C6   C7   C16  O18   -0.35  30.0  2
 CG4  Var_04    C13  C15  C8   N1    27.37  30.0  2
 CG4  Var_05    C30  C29  O36  C37  179.60  30.0  2
 CG4  Var_06    H16  C37  O36  C29  -60.22  30.0  3
 CG4  Var_07    H21  C38  O35  C30  179.34  30.0  3

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
 CG4  plan-1  C16  0.020
 CG4  plan-1  C7   0.020
 CG4  plan-1  C5   0.020
 CG4  plan-1  C3   0.020
 CG4  plan-1  C6   0.020
 CG4  plan-1  C4   0.020
 CG4  plan-1  C2   0.020
 CG4  plan-1  N1   0.020
 CG4  plan-1  H2   0.020
 CG4  plan-1  H3   0.020
 CG4  plan-1  H4   0.020
 CG4  plan-1  H5   0.020
 CG4  plan-2  C8   0.020
 CG4  plan-2  C15  0.020
 CG4  plan-2  C13  0.020
 CG4  plan-2  C11  0.020
 CG4  plan-2  C14  0.020
 CG4  plan-2  C12  0.020
 CG4  plan-2  C10  0.020
 CG4  plan-2  C24  0.020
 CG4  plan-2  H7   0.020
 CG4  plan-2  H8   0.020
 CG4  plan-2  H9   0.020
 CG4  plan-2  H10  0.020
 CG4  plan-3  N28  0.020
 CG4  plan-3  C33  0.020
 CG4  plan-3  C31  0.020
 CG4  plan-3  C29  0.020
 CG4  plan-3  O36  0.020
 CG4  plan-3  C34  0.020
 CG4  plan-3  C32  0.020
 CG4  plan-3  C30  0.020
 CG4  plan-3  O35  0.020
 CG4  plan-3  H15  0.020
 CG4  plan-3  H19  0.020
 CG4  plan-3  H20  0.020
 CG4  plan-4  C12  0.020
 CG4  plan-4  C24  0.020
 CG4  plan-4  C22  0.020
 CG4  plan-4  N23  0.020
 CG4  plan-4  C21  0.020
 CG4  plan-4  C19  0.020
 CG4  plan-4  N27  0.020
 CG4  plan-4  C26  0.020
 CG4  plan-4  C25  0.020
 CG4  plan-4  N20  0.020
 CG4  plan-4  N28  0.020
 CG4  plan-4  H11  0.020
 CG4  plan-4  H12  0.020
 CG4  plan-4  H13  0.020
 CG4  plan-5  C2   0.020
 CG4  plan-5  N1   0.020
 CG4  plan-5  C8   0.020
 CG4  plan-5  O9   0.020
 CG4  plan-5  C15  0.020
 CG4  plan-5  H6   0.020
 CG4  plan-6  O18  0.020
 CG4  plan-6  C16  0.020
 CG4  plan-6  O17  0.020
 CG4  plan-6  C7   0.020

