# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:20:36 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5
#
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
 6E2  6E2  2-azanyl-~{N}-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]pyrimidine-5-carboxamide  ligand  63  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6E2
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
 6E2  C28  C  CH2   0  -0.303   8.9963   0.1103  -0.5537
 6E2  C30  C  CH2   0  -0.190  10.0861   1.1615  -0.6270
 6E2  O31  O  O2    0  -0.485  10.2104   1.8648   0.5893
 6E2  C29  C  CH2   0  -0.186   8.9845   2.4675   0.9394
 6E2  C27  C  CH2   0  -0.310   7.8659   1.4490   1.0457
 6E2  N26  N  NT    0  -0.427   7.7255   0.7201  -0.2033
 6E2  C25  C  CH2   0  -0.260   6.6707  -0.2743  -0.1515
 6E2  C24  C  CH2   0  -0.484   5.2744   0.3326  -0.0928
 6E2  C23  C  CH2   0  -0.175   4.2285  -0.7613  -0.1002
 6E2  O22  O  O2    0  -0.459   2.9473  -0.1520  -0.0322
 6E2  C6   C  CR6   0   0.330   1.8606  -0.9347  -0.0189
 6E2  C4   C  CR6   0   0.186   0.6326  -0.2698   0.0475
 6E2  C2   C  CR66  0   0.177  -0.5647  -0.9955   0.0397
 6E2  N9   N  N     0  -0.477  -1.7466  -0.2958   0.0886
 6E2  O20  O  O2    0  -0.479   0.6230   1.0821   0.1352
 6E2  C21  C  CH3   0  -0.416   0.3494   1.7567  -1.0869
 6E2  C5   C  CR16  0  -0.399   1.8975  -2.3345  -0.0605
 6E2  C3   C  CR16  0  -0.307   0.7195  -3.0527  -0.0534
 6E2  C1   C  CR66  0  -0.013  -0.5066  -2.4012  -0.0048
 6E2  C7   C  CR56  0   0.511  -1.7636  -3.1116  -0.0097
 6E2  N32  N  N     0  -0.456  -1.9743  -4.3657  -0.0557
 6E2  C33  C  CH2   0  -0.347  -3.4144  -4.5780  -0.0614
 6E2  C34  C  CH2   0  -0.349  -4.0781  -3.1806  -0.0583
 6E2  N8   N  N     0  -0.617  -2.9039  -2.3169   0.0153
 6E2  C10  C  CR6   0   0.734  -2.8434  -0.9635   0.0491
 6E2  N11  N  NH1   0  -0.784  -4.0687  -0.3235   0.0649
 6E2  C12  C  C     0   0.551  -4.3343   0.9283  -0.4530
 6E2  O13  O  O     0  -0.418  -3.5451   1.5530  -1.1268
 6E2  C14  C  CR6   0  -0.240  -5.6846   1.4408  -0.1564
 6E2  C16  C  CR16  0   0.016  -6.2186   2.4629  -0.9444
 6E2  N18  N  N     0  -0.446  -7.4056   2.9844  -0.7415
 6E2  C19  C  CR6   0   0.578  -8.1098   2.4938   0.2939
 6E2  N35  N  NH2   0  -0.805  -9.3208   3.0043   0.5066
 6E2  N17  N  N     0  -0.447  -7.6856   1.5365   1.1342
 6E2  C15  C  CR16  0  -0.012  -6.4957   1.0288   0.8999
 6E2  H1   H  HCH2  0   0.242   8.9095  -0.3751  -1.5293
 6E2  H2   H  HCH2  0   0.237  11.0480   0.6896  -0.8328
 6E2  H3   H  HCH2  0   0.237   9.1262   2.9660   1.8996
 6E2  H4   H  HCH2  0   0.200   8.7088   3.2323   0.1990
 6E2  H5   H  HCH2  0   0.196   8.0626   0.7642   1.8897
 6E2  H6   H  HCH2  0   0.244   6.9422   1.9830   1.2761
 6E2  H7   H  HCH2  0   0.235   6.7481  -0.8871  -1.0547
 6E2  H8   H  HCH2  0   0.195   6.8105  -0.9618   0.7012
 6E2  H9   H  HCH2  0   0.242   5.1502   0.9363   0.8096
 6E2  H10  H  HCH2  0   0.238   5.1330   0.9942  -0.9510
 6E2  H11  H  HCH2  0   0.227   4.3118  -1.3650  -1.0109
 6E2  H12  H  HCH2  0   0.227   4.3735  -1.4316   0.7544
 6E2  H13  H  HCH3  0   0.216   1.0525   1.4661  -1.8718
 6E2  H14  H  HCH3  0   0.236  -0.6703   1.5669  -1.4263
 6E2  H15  H  HCH3  0   0.234   0.4649   2.8222  -0.8951
 6E2  H16  H  HCR6  0   0.288   2.8360  -2.8684  -0.1062
 6E2  H17  H  HCR6  0   0.262   0.7507  -4.1337  -0.0871
 6E2  H19  H  HCH2  0   0.249  -3.7099  -5.1549  -0.9395
 6E2  H20  H  HCH2  0   0.248  -3.7139  -5.1597   0.8129
 6E2  H21  H  HCH2  0   0.282  -4.6496  -2.9800  -0.9649
 6E2  H22  H  HCH2  0   0.276  -4.7290  -3.0369   0.8049
 6E2  H23  H  HNH1  0   0.434  -4.8578  -0.8637   0.3851
 6E2  H24  H  HCR6  0   0.280  -5.6514   2.8601  -1.7792
 6E2  H25  H  HNH2  0   0.410  -9.6900   3.7156  -0.0997
 6E2  H26  H  HNH2  0   0.409  -9.8986   2.6559   1.2514
 6E2  H27  H  HCR6  0   0.273  -6.1648   0.2732   1.6064
 6E2  H18  H  HCH2  0   0.196   9.2890  -0.6702   0.1706
 6E2  H28  H  HCH2  0   0.200   9.8684   1.8569  -1.4503

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
 6E2  N32  C33  single    1.456  0.020  1.456
 6E2  N32  C7   double    1.272  0.020  1.272
 6E2  C33  C34  single    1.547  0.020  1.547
 6E2  C34  N8   single    1.460  0.020  1.460
 6E2  C7   N8   single    1.390  0.020  1.390
 6E2  C7   C1   single    1.444  0.020  1.444
 6E2  C3   C1   aromatic  1.389  0.020  1.389
 6E2  C3   C5   aromatic  1.380  0.020  1.380
 6E2  N8   C10  single    1.355  0.020  1.355
 6E2  C1   C2   aromatic  1.408  0.020  1.408
 6E2  C5   C6   aromatic  1.401  0.020  1.401
 6E2  C10  N11  single    1.382  0.020  1.382
 6E2  C10  N9   double    1.285  0.020  1.285
 6E2  N11  C12  single    1.380  0.020  1.380
 6E2  C2   N9   single    1.374  0.020  1.374
 6E2  C2   C4   aromatic  1.400  0.020  1.400
 6E2  C6   C4   aromatic  1.398  0.020  1.398
 6E2  C6   O22  single    1.339  0.020  1.339
 6E2  C15  N17  aromatic  1.315  0.020  1.315
 6E2  C15  C14  aromatic  1.394  0.020  1.394
 6E2  N17  C19  aromatic  1.343  0.020  1.343
 6E2  C4   O20  single    1.355  0.020  1.355
 6E2  O22  C23  single    1.420  0.020  1.420
 6E2  C21  O20  single    1.423  0.020  1.423
 6E2  C23  C24  single    1.513  0.020  1.513
 6E2  C12  C14  single    1.474  0.020  1.474
 6E2  C12  O13  double    1.211  0.020  1.211
 6E2  C14  C16  aromatic  1.397  0.020  1.397
 6E2  C19  N35  single    1.331  0.020  1.331
 6E2  C19  N18  aromatic  1.345  0.020  1.345
 6E2  C24  C25  single    1.524  0.020  1.524
 6E2  C16  N18  aromatic  1.312  0.020  1.312
 6E2  C28  N26  single    1.452  0.020  1.452
 6E2  C28  C30  single    1.516  0.020  1.516
 6E2  C25  N26  single    1.451  0.020  1.451
 6E2  N26  C27  single    1.453  0.020  1.453
 6E2  C30  O31  single    1.411  0.020  1.411
 6E2  C27  C29  single    1.517  0.020  1.517
 6E2  O31  C29  single    1.410  0.020  1.410
 6E2  C28  H1   single    0.970  0.020  1.090
 6E2  C30  H2   single    0.970  0.020  1.090
 6E2  C29  H3   single    0.970  0.020  1.090
 6E2  C29  H4   single    0.970  0.020  1.090
 6E2  C27  H5   single    0.970  0.020  1.090
 6E2  C27  H6   single    0.970  0.020  1.090
 6E2  C25  H7   single    0.970  0.020  1.090
 6E2  C25  H8   single    0.970  0.020  1.090
 6E2  C24  H9   single    0.970  0.020  1.090
 6E2  C24  H10  single    0.970  0.020  1.090
 6E2  C23  H11  single    0.970  0.020  1.090
 6E2  C23  H12  single    0.970  0.020  1.090
 6E2  C21  H13  single    0.970  0.020  1.090
 6E2  C21  H14  single    0.970  0.020  1.090
 6E2  C21  H15  single    0.970  0.020  1.090
 6E2  C5   H16  single    0.930  0.020  1.080
 6E2  C3   H17  single    0.930  0.020  1.080
 6E2  C33  H19  single    0.970  0.020  1.090
 6E2  C33  H20  single    0.970  0.020  1.090
 6E2  C34  H21  single    0.970  0.020  1.090
 6E2  C34  H22  single    0.970  0.020  1.090
 6E2  N11  H23  single    0.860  0.020  1.020
 6E2  C16  H24  single    0.930  0.020  1.080
 6E2  N35  H25  single    0.860  0.020  1.020
 6E2  N35  H26  single    0.860  0.020  1.020
 6E2  C15  H27  single    0.930  0.020  1.080
 6E2  C28  H18  single    0.970  0.020  1.090
 6E2  C30  H28  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
 6E2  H18  C28  H1   107.01  3.000
 6E2  H18  C28  N26  111.74  3.000
 6E2  H1   C28  N26  109.41  3.000
 6E2  H18  C28  C30  109.34  3.000
 6E2  H1   C28  C30  108.77  3.000
 6E2  N26  C28  C30  110.46  3.000
 6E2  H28  C30  H2   107.87  3.000
 6E2  H28  C30  O31  110.35  3.000
 6E2  H2   C30  O31  107.50  3.000
 6E2  H28  C30  C28  109.42  3.000
 6E2  H2   C30  C28  110.06  3.000
 6E2  O31  C30  C28  111.56  3.000
 6E2  C29  O31  C30  110.52  3.000
 6E2  H4   C29  H3   107.90  3.000
 6E2  H4   C29  C27  109.23  3.000
 6E2  H3   C29  C27  109.93  3.000
 6E2  H4   C29  O31  110.37  3.000
 6E2  H3   C29  O31  107.51  3.000
 6E2  C27  C29  O31  111.81  3.000
 6E2  H6   C27  H5   107.02  3.000
 6E2  H6   C27  N26  110.19  3.000
 6E2  H5   C27  N26  111.28  3.000
 6E2  H6   C27  C29  108.08  3.000
 6E2  H5   C27  C29  109.80  3.000
 6E2  N26  C27  C29  110.36  3.000
 6E2  C25  N26  C27  112.55  3.000
 6E2  C27  N26  C28  109.48  3.000
 6E2  C25  N26  C28  110.92  3.000
 6E2  H8   C25  H7   106.25  3.000
 6E2  H8   C25  C24  109.53  3.000
 6E2  H7   C25  C24  108.65  3.000
 6E2  H8   C25  N26  111.25  3.000
 6E2  H7   C25  N26  107.64  3.000
 6E2  C24  C25  N26  113.25  3.000
 6E2  H10  C24  H9   107.42  3.000
 6E2  H10  C24  C23  110.14  3.000
 6E2  H9   C24  C23  108.96  3.000
 6E2  H10  C24  C25  109.23  3.000
 6E2  H9   C24  C25  110.85  3.000
 6E2  C23  C24  C25  110.19  3.000
 6E2  H12  C23  H11  107.53  3.000
 6E2  H12  C23  O22  110.15  3.000
 6E2  H11  C23  O22  110.17  3.000
 6E2  H12  C23  C24  110.30  3.000
 6E2  H11  C23  C24  110.47  3.000
 6E2  O22  C23  C24  108.24  3.000
 6E2  C6   O22  C23  118.80  3.000
 6E2  C5   C6   C4   119.98  3.000
 6E2  C4   C6   O22  115.80  3.000
 6E2  C5   C6   O22  124.22  3.000
 6E2  O20  C4   C2   120.77  3.000
 6E2  O20  C4   C6   118.94  3.000
 6E2  C2   C4   C6   120.29  3.000
 6E2  C1   C2   N9   123.03  3.000
 6E2  N9   C2   C4   118.12  3.000
 6E2  C1   C2   C4   118.85  3.000
 6E2  C10  N9   C2   117.93  3.000
 6E2  C21  O20  C4   114.77  3.000
 6E2  H15  C21  H14  108.91  3.000
 6E2  H15  C21  H13  108.57  3.000
 6E2  H14  C21  H13  109.36  3.000
 6E2  H15  C21  O20  107.00  3.000
 6E2  H14  C21  O20  111.37  3.000
 6E2  H13  C21  O20  111.53  3.000
 6E2  H16  C5   C3   118.99  3.000
 6E2  H16  C5   C6   121.18  3.000
 6E2  C3   C5   C6   119.83  3.000
 6E2  H17  C3   C1   119.68  3.000
 6E2  H17  C3   C5   119.69  3.000
 6E2  C1   C3   C5   120.63  3.000
 6E2  C7   C1   C3   122.51  3.000
 6E2  C3   C1   C2   120.39  3.000
 6E2  C7   C1   C2   117.10  3.000
 6E2  N8   C7   N32  115.36  3.000
 6E2  N8   C7   C1   115.64  3.000
 6E2  N32  C7   C1   128.99  3.000
 6E2  C33  N32  C7   107.92  3.000
 6E2  H20  C33  H19  106.75  3.000
 6E2  H20  C33  C34  111.22  3.000
 6E2  H19  C33  C34  111.28  3.000
 6E2  H20  C33  N32  110.24  3.000
 6E2  H19  C33  N32  110.37  3.000
 6E2  C34  C33  N32  107.03  3.000
 6E2  H22  C34  H21  108.73  3.000
 6E2  H22  C34  N8   111.23  3.000
 6E2  H21  C34  N8   110.78  3.000
 6E2  H22  C34  C33  112.13  3.000
 6E2  H21  C34  C33  112.92  3.000
 6E2  N8   C34  C33  100.92  3.000
 6E2  C10  N8   C34  128.92  3.000
 6E2  C10  N8   C7   122.33  3.000
 6E2  C34  N8   C7   108.70  3.000
 6E2  N11  C10  N8   115.03  3.000
 6E2  N11  C10  N9   121.04  3.000
 6E2  N8   C10  N9   123.92  3.000
 6E2  H23  N11  C12  117.02  3.000
 6E2  H23  N11  C10  116.69  3.000
 6E2  C12  N11  C10  125.87  3.000
 6E2  C14  C12  O13  121.96  3.000
 6E2  O13  C12  N11  123.44  3.000
 6E2  C14  C12  N11  114.58  3.000
 6E2  C15  C14  C16  114.92  3.000
 6E2  C16  C14  C12  119.41  3.000
 6E2  C15  C14  C12  125.63  3.000
 6E2  H24  C16  N18  116.52  3.000
 6E2  H24  C16  C14  120.15  3.000
 6E2  N18  C16  C14  123.33  3.000
 6E2  C19  N18  C16  116.60  3.000
 6E2  N17  C19  N35  117.44  3.000
 6E2  N35  C19  N18  117.35  3.000
 6E2  N17  C19  N18  125.20  3.000
 6E2  H26  N35  H25  118.78  3.000
 6E2  H26  N35  C19  120.56  3.000
 6E2  H25  N35  C19  120.61  3.000
 6E2  C15  N17  C19  116.73  3.000
 6E2  H27  C15  N17  115.37  3.000
 6E2  H27  C15  C14  121.41  3.000
 6E2  N17  C15  C14  123.20  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
 6E2  CONST_01  C1   C3   C5   C6      0.00   0.0  0
 6E2  CONST_02  C1   C2   C4   C6      0.00   0.0  0
 6E2  CONST_03  C3   C1   C2   C4      0.00   0.0  0
 6E2  CONST_04  C3   C5   C6   C4      0.00   0.0  0
 6E2  CONST_05  C5   C3   C1   C2      0.00   0.0  0
 6E2  CONST_06  C5   C6   C4   C2      0.00   0.0  0
 6E2  CONST_07  C19  N17  C15  C14     0.00   0.0  0
 6E2  CONST_08  C19  N18  C16  C14     0.00   0.0  0
 6E2  CONST_09  N17  C15  C14  C16     0.00   0.0  0
 6E2  CONST_10  N17  C19  N18  C16     0.00   0.0  0
 6E2  CONST_11  C15  N17  C19  N18     0.00   0.0  0
 6E2  CONST_12  C15  C14  C16  N18     0.00   0.0  0
 6E2  CONST_13  N8   C10  N9   C2      0.00   0.0  0
 6E2  CONST_14  C34  N8   C10  N9    180.00   0.0  0
 6E2  CONST_15  C7   N8   C10  N9      0.00   0.0  0
 6E2  CONST_16  C33  N32  C7   C1    180.00   0.0  0
 6E2  CONST_17  C34  N8   C7   C1    180.00   0.0  0
 6E2  CONST_18  C10  N8   C7   C1      0.00   0.0  0
 6E2  CONST_19  C34  C33  N32  C7      0.00   0.0  0
 6E2  CONST_20  C33  C34  N8   C7      0.00   0.0  0
 6E2  CONST_21  N8   C34  C33  N32     0.00   0.0  0
 6E2  CONST_22  C34  N8   C7   N32     0.00   0.0  0
 6E2  CONST_23  C10  N8   C7   N32   180.00   0.0  0
 6E2  CONST_24  N8   C7   N32  C33     0.00   0.0  0
 6E2  CONST_25  C10  N8   C34  C33   180.00   0.0  0
 6E2  CONST_26  C3   C5   C6   O22   180.00   0.0  0
 6E2  CONST_27  C2   C4   C6   O22   180.00   0.0  0
 6E2  CONST_28  O20  C4   C2   N9      0.00   0.0  0
 6E2  CONST_29  C1   C2   C4   O20   180.00   0.0  0
 6E2  CONST_30  C5   C6   C4   O20   180.00   0.0  0
 6E2  CONST_31  N17  C15  C14  C12   180.00   0.0  0
 6E2  CONST_32  N18  C16  C14  C12   180.00   0.0  0
 6E2  CONST_33  N35  C19  N18  C16   180.00   0.0  0
 6E2  CONST_34  C15  N17  C19  N35   180.00   0.0  0
 6E2  CONST_35  N11  C10  N9   C2    180.00   0.0  0
 6E2  CONST_36  N11  C10  N8   C7    180.00   0.0  0
 6E2  CONST_37  N11  C10  N8   C34     0.00   0.0  0
 6E2  CONST_38  H17  C3   C5   C6    180.00   0.0  0
 6E2  CONST_39  H16  C5   C6   C4    180.00   0.0  0
 6E2  CONST_40  H27  C15  C14  C16   180.00   0.0  0
 6E2  CONST_41  H24  C16  N18  C19   180.00   0.0  0
 6E2  CONST_42  C14  C12  N11  C10   180.00   0.0  0
 6E2  CONST_45  H25  N35  C19  N18     0.00   0.0  0
 6E2  CONST_46  H26  N35  C19  N18   180.00   0.0  0
 6E2  CONST_48  O13  C12  N11  C10     0.00   0.0  0
 6E2  Var_01    C29  C27  N26  C28    55.84  30.0  1
 6E2  Var_02    C27  N26  C28  C30   -56.12  30.0  1
 6E2  Var_03    C27  C29  O31  C30    57.30  30.0  1
 6E2  Var_04    N26  C28  C30  O31    57.46  30.0  1
 6E2  Var_05    N26  C27  C29  O31   -57.08  30.0  1
 6E2  Var_06    H2   C30  O31  C29  -178.14  30.0  1
 6E2  Var_07    H19  C33  N32  C7    123.15  30.0  1
 6E2  Var_08    H21  C34  N8   C7   -117.32  30.0  1
 6E2  Var_09    C24  C25  N26  C28  -167.36  30.0  1
 6E2  Var_10    C5   C6   O22  C23     0.37  30.0  2
 6E2  Var_11    C15  C14  C12  N11    22.56  30.0  2
 6E2  Var_12    C23  C24  C25  N26   177.61  30.0  1
 6E2  Var_13    H11  C23  O22  C6     59.46  30.0  3
 6E2  Var_14    H13  C21  O20  C4    -56.18  30.0  3
 6E2  Var_15    O22  C23  C24  C25   179.48  30.0  1

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
 6E2  plan-1  C12  0.020
 6E2  plan-1  C14  0.020
 6E2  plan-1  C16  0.020
 6E2  plan-1  N18  0.020
 6E2  plan-1  C19  0.020
 6E2  plan-1  N35  0.020
 6E2  plan-1  N17  0.020
 6E2  plan-1  C15  0.020
 6E2  plan-1  H24  0.020
 6E2  plan-1  H27  0.020
 6E2  plan-2  C19  0.020
 6E2  plan-2  N35  0.020
 6E2  plan-2  H25  0.020
 6E2  plan-2  H26  0.020
 6E2  plan-3  O22  0.020
 6E2  plan-3  C6   0.020
 6E2  plan-3  C4   0.020
 6E2  plan-3  C2   0.020
 6E2  plan-3  N9   0.020
 6E2  plan-3  O20  0.020
 6E2  plan-3  C5   0.020
 6E2  plan-3  C3   0.020
 6E2  plan-3  C1   0.020
 6E2  plan-3  C7   0.020
 6E2  plan-3  N32  0.020
 6E2  plan-3  C33  0.020
 6E2  plan-3  C34  0.020
 6E2  plan-3  N8   0.020
 6E2  plan-3  C10  0.020
 6E2  plan-3  N11  0.020
 6E2  plan-3  C12  0.020
 6E2  plan-3  O13  0.020
 6E2  plan-3  C14  0.020
 6E2  plan-3  H16  0.020
 6E2  plan-3  H17  0.020
 6E2  plan-3  H23  0.020

