# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:42:22 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(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
 GE7  GE7  "(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid"  ligand  51  27  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GE7
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
 GE7  C13  C  CR16   0  -0.294   0.5353  -32.6521  -37.4300
 GE7  C18  C  CH1    0  -0.220   0.4484  -32.8387  -31.7567
 GE7  C17  C  CR6    0   0.058   0.4142  -32.7397  -33.2637
 GE7  C16  C  CR6    0   0.192   0.9953  -33.7743  -34.0650
 GE7  C19  C  C      0   0.401  -0.5554  -33.9182  -31.2361
 GE7  C11  C  CR16   0  -0.253  -0.6653  -30.5669  -37.4504
 GE7  C12  C  CR16   0  -0.267  -0.0251  -31.6196  -38.1324
 GE7  C27  C  CH3    0  -0.730   1.6189  -34.9987  -33.4578
 GE7  C2   C  CR6    0   0.093  -1.9548  -28.3864  -31.7706
 GE7  C3   C  CR16   0  -0.286  -0.7521  -28.2244  -32.4554
 GE7  C4   C  CR16   0  -0.265  -0.1732  -29.2787  -33.1450
 GE7  C5   C  CR6    0  -0.054  -0.7718  -30.5373  -33.1588
 GE7  C6   C  CR16   0  -0.261  -1.9710  -30.7054  -32.4722
 GE7  C7   C  CR16   0  -0.289  -2.5516  -29.6442  -31.7924
 GE7  C8   C  CR6    0   0.136  -0.1493  -31.6600  -33.9049
 GE7  C9   C  CR66   0   0.063  -0.1375  -31.6054  -35.3289
 GE7  C10  C  CR16   0  -0.338  -0.7223  -30.5604  -36.0815
 GE7  C14  C  CR66   0   0.179   0.4854  -32.6693  -36.0181
 GE7  N15  N  N      0  -0.467   1.0292  -33.7244  -35.3711
 GE7  O20  O  OC    -1  -0.583  -0.2584  -34.5062  -30.1860
 GE7  O21  O  O      0  -0.586  -1.5926  -34.0499  -31.9154
 GE7  O22  O  O2     0  -0.494   1.7352  -33.1028  -31.2632
 GE7  H1   H  HCR6   0   0.253   1.0218  -33.4761  -37.9368
 GE7  H2   H  HCH1   0   0.247   0.0694  -31.8932  -31.3502
 GE7  H3   H  HCH3   0   0.227   3.5646  -33.2607  -29.4423
 GE7  H4   H  HCH3   0   0.227   4.2822  -33.4261  -31.0507
 GE7  H5   H  HCH3   0   0.219   4.5985  -31.9834  -30.0860
 GE7  H6   H  HCR6   0   0.255  -1.1181  -29.7603  -38.0125
 GE7  H7   H  HCR6   0   0.255   0.0155  -31.6129  -39.2140
 GE7  H8   H  HCH3   0   0.238   1.7031  -35.7707  -34.2199
 GE7  H9   H  HCH3   0   0.252   2.6197  -34.7845  -33.0828
 GE7  H10  H  HCH3   0   0.245   1.0479  -35.3997  -32.6231
 GE7  H11  H  HCH3   0   0.248  -3.1830  -26.6241  -31.7451
 GE7  H12  H  HCH3   0   0.243  -3.2687  -27.5743  -30.2693
 GE7  H13  H  HCH3   0   0.243  -1.8503  -26.5796  -30.6032
 GE7  H14  H  HCR6   0   0.246  -0.2584  -27.2595  -32.4510
 GE7  H15  H  HCR6   0   0.251   0.7599  -29.1200  -33.6725
 GE7  H16  H  HCR6   0   0.254  -2.4399  -31.6803  -32.4536
 GE7  H17  H  HCR6   0   0.245  -3.4840  -29.8019  -31.2628
 GE7  H18  H  HCR6   0   0.257  -1.2236  -29.7491  -35.5712
 GE7  H20  H  HCH3   0   0.228   3.8298  -30.5453  -31.9675
 GE7  H21  H  HCH3   0   0.228   3.4472  -31.9426  -32.9748
 GE7  H22  H  HCH3   0   0.238   2.2225  -30.7094  -32.6561
 GE7  H23  H  HCH3   0   0.230   1.6406  -31.6007  -29.0713
 GE7  H24  H  HCH3   0   0.234   2.7783  -30.3609  -29.6008
 GE7  H25  H  HCH3   0   0.230   1.2016  -30.4678  -30.3589
 GE7  C23  C  CT     0   0.214   2.6217  -32.0291  -30.9632
 GE7  C25  C  CH3    0  -0.677   3.0489  -31.2664  -32.2158
 GE7  C26  C  CH3    0  -0.685   2.0170  -31.0627  -29.9431
 GE7  C1   C  CH3    0  -0.721  -2.5957  -27.2337  -31.0552
 GE7  C24  C  CH3    0  -0.660   3.8372  -32.7179  -30.3489

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
 GE7  C12  C13  aromatic  1.369  0.020  1.369
 GE7  C12  C11  aromatic  1.408  0.020  1.408
 GE7  C13  C14  aromatic  1.413  0.020  1.413
 GE7  C11  C10  aromatic  1.370  0.020  1.370
 GE7  C14  N15  aromatic  1.352  0.020  1.352
 GE7  C14  C9   aromatic  1.412  0.020  1.412
 GE7  C10  C9   aromatic  1.414  0.020  1.414
 GE7  N15  C16  aromatic  1.307  0.020  1.307
 GE7  C9   C8   aromatic  1.425  0.020  1.425
 GE7  C16  C27  single    1.502  0.020  1.502
 GE7  C16  C17  aromatic  1.432  0.020  1.432
 GE7  C8   C17  aromatic  1.376  0.020  1.376
 GE7  C8   C5   single    1.485  0.020  1.485
 GE7  C17  C18  single    1.511  0.020  1.511
 GE7  C5   C4   aromatic  1.394  0.020  1.394
 GE7  C5   C6   aromatic  1.392  0.020  1.392
 GE7  C4   C3   aromatic  1.386  0.020  1.386
 GE7  C6   C7   aromatic  1.388  0.020  1.388
 GE7  C3   C2   aromatic  1.393  0.020  1.393
 GE7  C25  C23  single    1.527  0.020  1.527
 GE7  O21  C19  deloc     1.247  0.020  1.247
 GE7  C18  C19  single    1.563  0.020  1.563
 GE7  C18  O22  single    1.403  0.020  1.403
 GE7  C7   C2   aromatic  1.392  0.020  1.392
 GE7  C2   C1   single    1.500  0.020  1.500
 GE7  C19  O20  deloc     1.240  0.020  1.240
 GE7  O22  C23  single    1.424  0.020  1.424
 GE7  C23  C26  single    1.530  0.020  1.530
 GE7  C23  C24  single    1.526  0.020  1.526
 GE7  C13  H1   single    0.930  0.020  1.080
 GE7  C18  H2   single    0.970  0.020  1.090
 GE7  C24  H3   single    0.970  0.020  1.090
 GE7  C24  H4   single    0.970  0.020  1.090
 GE7  C24  H5   single    0.970  0.020  1.090
 GE7  C11  H6   single    0.930  0.020  1.080
 GE7  C12  H7   single    0.930  0.020  1.080
 GE7  C27  H8   single    0.970  0.020  1.090
 GE7  C27  H9   single    0.970  0.020  1.090
 GE7  C27  H10  single    0.970  0.020  1.090
 GE7  C1   H11  single    0.970  0.020  1.090
 GE7  C1   H12  single    0.970  0.020  1.090
 GE7  C1   H13  single    0.970  0.020  1.090
 GE7  C3   H14  single    0.930  0.020  1.080
 GE7  C4   H15  single    0.930  0.020  1.080
 GE7  C6   H16  single    0.930  0.020  1.080
 GE7  C7   H17  single    0.930  0.020  1.080
 GE7  C10  H18  single    0.930  0.020  1.080
 GE7  C25  H20  single    0.970  0.020  1.090
 GE7  C25  H21  single    0.970  0.020  1.090
 GE7  C25  H22  single    0.970  0.020  1.090
 GE7  C26  H23  single    0.970  0.020  1.090
 GE7  C26  H24  single    0.970  0.020  1.090
 GE7  C26  H25  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
 GE7  H1   C13  C14  118.32  3.000
 GE7  H1   C13  C12  121.19  3.000
 GE7  C14  C13  C12  120.50  3.000
 GE7  H2   C18  O22  110.41  3.000
 GE7  H2   C18  C19  104.47  3.000
 GE7  O22  C18  C19  109.98  3.000
 GE7  H2   C18  C17  107.78  3.000
 GE7  O22  C18  C17  112.58  3.000
 GE7  C19  C18  C17  111.28  3.000
 GE7  C8   C17  C16  118.18  3.000
 GE7  C8   C17  C18  121.70  3.000
 GE7  C16  C17  C18  120.11  3.000
 GE7  N15  C16  C27  115.09  3.000
 GE7  C27  C16  C17  122.09  3.000
 GE7  N15  C16  C17  122.82  3.000
 GE7  O21  C19  O20  127.64  3.000
 GE7  O20  C19  C18  117.12  3.000
 GE7  O21  C19  C18  115.19  3.000
 GE7  H6   C11  C10  119.86  3.000
 GE7  H6   C11  C12  119.72  3.000
 GE7  C10  C11  C12  120.42  3.000
 GE7  H7   C12  C11  119.76  3.000
 GE7  H7   C12  C13  120.14  3.000
 GE7  C11  C12  C13  120.10  3.000
 GE7  H10  C27  H9   106.88  3.000
 GE7  H10  C27  H8   108.45  3.000
 GE7  H9   C27  H8   108.02  3.000
 GE7  H10  C27  C16  113.12  3.000
 GE7  H9   C27  C16  111.10  3.000
 GE7  H8   C27  C16  109.10  3.000
 GE7  C7   C2   C3   117.86  3.000
 GE7  C7   C2   C1   121.22  3.000
 GE7  C3   C2   C1   120.91  3.000
 GE7  H14  C3   C4   119.26  3.000
 GE7  H14  C3   C2   119.65  3.000
 GE7  C4   C3   C2   121.09  3.000
 GE7  H15  C4   C5   119.82  3.000
 GE7  H15  C4   C3   119.36  3.000
 GE7  C5   C4   C3   120.82  3.000
 GE7  C8   C5   C6   121.17  3.000
 GE7  C6   C5   C4   118.30  3.000
 GE7  C8   C5   C4   120.52  3.000
 GE7  H16  C6   C7   119.96  3.000
 GE7  H16  C6   C5   119.39  3.000
 GE7  C7   C6   C5   120.64  3.000
 GE7  H17  C7   C6   119.21  3.000
 GE7  H17  C7   C2   119.51  3.000
 GE7  C6   C7   C2   121.28  3.000
 GE7  C9   C8   C5   118.46  3.000
 GE7  C5   C8   C17  122.06  3.000
 GE7  C9   C8   C17  119.48  3.000
 GE7  C14  C9   C10  118.64  3.000
 GE7  C10  C9   C8   123.82  3.000
 GE7  C14  C9   C8   117.54  3.000
 GE7  H18  C10  C9   119.66  3.000
 GE7  H18  C10  C11  119.62  3.000
 GE7  C9   C10  C11  120.72  3.000
 GE7  N15  C14  C9   122.13  3.000
 GE7  C9   C14  C13  119.60  3.000
 GE7  N15  C14  C13  118.27  3.000
 GE7  C14  N15  C16  119.83  3.000
 GE7  C23  O22  C18  120.20  3.000
 GE7  C26  C23  C25  109.99  3.000
 GE7  C26  C23  O22  111.75  3.000
 GE7  C25  C23  O22  112.19  3.000
 GE7  C26  C23  C24  109.36  3.000
 GE7  O22  C23  C24  103.90  3.000
 GE7  C25  C23  C24  109.44  3.000
 GE7  H22  C25  H21  108.20  3.000
 GE7  H22  C25  H20  107.27  3.000
 GE7  H21  C25  H20  107.83  3.000
 GE7  H22  C25  C23  112.00  3.000
 GE7  H21  C25  C23  111.27  3.000
 GE7  H20  C25  C23  110.09  3.000
 GE7  H25  C26  H24  106.88  3.000
 GE7  H25  C26  H23  108.38  3.000
 GE7  H24  C26  H23  107.90  3.000
 GE7  H25  C26  C23  112.68  3.000
 GE7  H24  C26  C23  109.87  3.000
 GE7  H23  C26  C23  110.95  3.000
 GE7  H13  C1   H12  108.12  3.000
 GE7  H13  C1   H11  107.14  3.000
 GE7  H12  C1   H11  107.34  3.000
 GE7  H13  C1   C2   111.51  3.000
 GE7  H12  C1   C2   111.58  3.000
 GE7  H11  C1   C2   110.94  3.000
 GE7  H5   C24  H4   107.90  3.000
 GE7  H5   C24  H3   108.01  3.000
 GE7  H4   C24  H3   108.25  3.000
 GE7  H5   C24  C23  110.44  3.000
 GE7  H4   C24  C23  111.02  3.000
 GE7  H3   C24  C23  111.10  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
 GE7  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 GE7  CONST_02  C16  N15  C14  C13   180.00   0.0  0
 GE7  CONST_03  C10  C9   C14  C13     0.00   0.0  0
 GE7  CONST_04  C8   C9   C14  C13   180.00   0.0  0
 GE7  CONST_05  C14  N15  C16  C17     0.00   0.0  0
 GE7  CONST_06  C14  C9   C8   C17     0.00   0.0  0
 GE7  CONST_07  C10  C9   C8   C17   180.00   0.0  0
 GE7  CONST_10  C9   C14  N15  C16     0.00   0.0  0
 GE7  CONST_11  C9   C8   C17  C16     0.00   0.0  0
 GE7  CONST_12  C5   C8   C17  C16   180.00   0.0  0
 GE7  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 GE7  CONST_14  C14  C9   C10  C11     0.00   0.0  0
 GE7  CONST_15  C8   C9   C10  C11   180.00   0.0  0
 GE7  CONST_16  N15  C14  C13  C12   180.00   0.0  0
 GE7  CONST_17  C9   C14  C13  C12     0.00   0.0  0
 GE7  CONST_18  C9   C10  C11  C12     0.00   0.0  0
 GE7  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 GE7  CONST_20  C5   C6   C7   C2      0.00   0.0  0
 GE7  CONST_21  C8   C5   C4   C3    180.00   0.0  0
 GE7  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 GE7  CONST_23  C6   C7   C2   C3      0.00   0.0  0
 GE7  CONST_25  C7   C6   C5   C4      0.00   0.0  0
 GE7  CONST_26  C7   C2   C3   C4      0.00   0.0  0
 GE7  CONST_27  C14  C9   C8   C5    180.00   0.0  0
 GE7  CONST_28  C10  C9   C8   C5      0.00   0.0  0
 GE7  CONST_30  C8   C5   C6   C7    180.00   0.0  0
 GE7  CONST_31  N15  C14  C9   C8      0.00   0.0  0
 GE7  CONST_32  N15  C16  C17  C8      0.00   0.0  0
 GE7  CONST_33  N15  C14  C9   C10   180.00   0.0  0
 GE7  CONST_34  N15  C16  C17  C18   180.00   0.0  0
 GE7  CONST_35  C9   C8   C17  C18   180.00   0.0  0
 GE7  CONST_36  C5   C8   C17  C18     0.00   0.0  0
 GE7  CONST_37  C14  N15  C16  C27   180.00   0.0  0
 GE7  CONST_38  C8   C17  C16  C27   180.00   0.0  0
 GE7  CONST_39  C4   C3   C2   C1    180.00   0.0  0
 GE7  CONST_40  C6   C7   C2   C1    180.00   0.0  0
 GE7  CONST_41  H6   C11  C12  C13   180.00   0.0  0
 GE7  CONST_42  H1   C13  C12  C11   180.00   0.0  0
 GE7  CONST_43  H18  C10  C11  C12   180.00   0.0  0
 GE7  CONST_44  H15  C4   C3   C2    180.00   0.0  0
 GE7  CONST_45  H16  C6   C7   C2    180.00   0.0  0
 GE7  CONST_46  H17  C7   C2   C3    180.00   0.0  0
 GE7  CONST_47  H16  C6   C5   C4    180.00   0.0  0
 GE7  CONST_48  H14  C3   C4   C5    180.00   0.0  0
 GE7  CONST_49  H17  C7   C6   C5    180.00   0.0  0
 GE7  CONST_50  H15  C4   C5   C6    180.00   0.0  0
 GE7  CONST_51  H14  C3   C2   C7    180.00   0.0  0
 GE7  CONST_52  H18  C10  C9   C8      0.00   0.0  0
 GE7  CONST_53  H15  C4   C5   C8      0.00   0.0  0
 GE7  CONST_54  H16  C6   C5   C8      0.00   0.0  0
 GE7  CONST_55  H1   C13  C14  C9    180.00   0.0  0
 GE7  CONST_56  H6   C11  C10  C9    180.00   0.0  0
 GE7  CONST_57  H7   C12  C11  C10   180.00   0.0  0
 GE7  CONST_58  H7   C12  C13  C14   180.00   0.0  0
 GE7  CONST_59  H18  C10  C9   C14   180.00   0.0  0
 GE7  CONST_60  H1   C13  C14  N15     0.00   0.0  0
 GE7  Var_01    H8   C27  C16  C17   162.19  30.0  2
 GE7  Var_02    H9   C27  C16  C17   -78.82  30.0  2
 GE7  Var_03    H10  C27  C16  C17    41.39  30.0  2
 GE7  Var_04    H11  C1   C2   C3     83.21  30.0  2
 GE7  Var_05    H12  C1   C2   C3   -157.16  30.0  2
 GE7  Var_06    H13  C1   C2   C3    -36.14  30.0  2
 GE7  Var_07    H11  C1   C2   C7    -95.65  30.0  2
 GE7  Var_08    H12  C1   C2   C7     23.99  30.0  2
 GE7  Var_09    H13  C1   C2   C7    145.01  30.0  2
 GE7  Var_10    H8   C27  C16  N15   -18.09  30.0  2
 GE7  Var_11    H9   C27  C16  N15   100.90  30.0  2
 GE7  Var_12    H10  C27  C16  N15  -138.89  30.0  2
 GE7  Var_13    C25  C23  O22  C18   -66.74  30.0  3
 GE7  Var_14    C26  C23  O22  C18    57.34  30.0  3
 GE7  Var_15    C24  C23  O22  C18   175.14  30.0  3
 GE7  Var_16    H20  C25  C23  C24   -57.38  30.0  3
 GE7  Var_17    H21  C25  C23  C24    62.11  30.0  3
 GE7  Var_18    H22  C25  C23  C24  -176.63  30.0  3
 GE7  Var_19    H23  C26  C23  C24   -63.88  30.0  3
 GE7  Var_20    H24  C26  C23  C24    55.34  30.0  3
 GE7  Var_21    H25  C26  C23  C24   174.39  30.0  3
 GE7  Var_22    H20  C25  C23  O22  -172.16  30.0  3
 GE7  Var_23    H21  C25  C23  O22   -52.66  30.0  3
 GE7  Var_24    H22  C25  C23  O22    68.59  30.0  3
 GE7  Var_25    H23  C26  C23  O22    50.60  30.0  3
 GE7  Var_26    H24  C26  C23  O22   169.82  30.0  3
 GE7  Var_27    H25  C26  C23  O22   -71.13  30.0  3
 GE7  Var_28    H3   C24  C23  O22   -60.79  30.0  3
 GE7  Var_29    H4   C24  C23  O22    59.73  30.0  3
 GE7  Var_30    H5   C24  C23  O22   179.37  30.0  3
 GE7  Var_31    H23  C26  C23  C25   175.91  30.0  3
 GE7  Var_32    H24  C26  C23  C25   -64.87  30.0  3
 GE7  Var_33    H25  C26  C23  C25    54.18  30.0  3
 GE7  Var_34    H3   C24  C23  C25   179.21  30.0  3
 GE7  Var_35    H4   C24  C23  C25   -60.27  30.0  3
 GE7  Var_36    H5   C24  C23  C25    59.37  30.0  3
 GE7  Var_37    H20  C25  C23  C26    62.79  30.0  3
 GE7  Var_38    H21  C25  C23  C26  -177.72  30.0  3
 GE7  Var_39    H22  C25  C23  C26   -56.46  30.0  3
 GE7  Var_40    H3   C24  C23  C26    58.66  30.0  3
 GE7  Var_41    H4   C24  C23  C26   179.18  30.0  3
 GE7  Var_42    H5   C24  C23  C26   -61.18  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
 GE7  chir_01  C18  C17  C19  O22  negativ

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
 GE7  plan-1  C2   0.020
 GE7  plan-1  C3   0.020
 GE7  plan-1  C4   0.020
 GE7  plan-1  C5   0.020
 GE7  plan-1  C6   0.020
 GE7  plan-1  C7   0.020
 GE7  plan-1  C8   0.020
 GE7  plan-1  H14  0.020
 GE7  plan-1  H15  0.020
 GE7  plan-1  H16  0.020
 GE7  plan-1  H17  0.020
 GE7  plan-1  C1   0.020
 GE7  plan-2  C13  0.020
 GE7  plan-2  C18  0.020
 GE7  plan-2  C17  0.020
 GE7  plan-2  C16  0.020
 GE7  plan-2  C11  0.020
 GE7  plan-2  C12  0.020
 GE7  plan-2  C27  0.020
 GE7  plan-2  C5   0.020
 GE7  plan-2  C8   0.020
 GE7  plan-2  C9   0.020
 GE7  plan-2  C10  0.020
 GE7  plan-2  C14  0.020
 GE7  plan-2  N15  0.020
 GE7  plan-2  H1   0.020
 GE7  plan-2  H6   0.020
 GE7  plan-2  H7   0.020
 GE7  plan-2  H18  0.020
 GE7  plan-3  C18  0.020
 GE7  plan-3  C19  0.020
 GE7  plan-3  O20  0.020
 GE7  plan-3  O21  0.020

