# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 14:10:58 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5
#
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
 U7H  U7H  (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one  ligand  63  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7H
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
 U7H  C1   C  CH2   0  -0.338  19.6429  -20.5563  18.4128
 U7H  C2   C  CT    0   0.057  19.7082  -19.6712  17.1487
 U7H  C3   C  C     0   0.583  21.0075  -18.8140  17.2126
 U7H  O4   O  O     0  -0.474  20.9061  -17.6097  17.3903
 U7H  C7   C  CH2   0  -0.312  24.0914  -18.7231  15.6620
 U7H  C8   C  CH2   0  -0.285  23.1988  -20.9447  15.4661
 U7H  C9   C  CH2   0  -0.348  22.5638  -20.7879  16.8384
 U7H  C11  C  CH3   0  -0.645  18.5033  -18.7364  17.1229
 U7H  C15  C  CR15  0   0.034  18.0438  -22.3981  17.8906
 U7H  C16  C  CR5   0  -0.176  16.7665  -22.7154  18.3041
 U7H  C19  C  CR6   0   0.068  15.9783  -23.8763  17.8898
 U7H  C20  C  CR16  0  -0.328  16.6091  -25.0865  17.5849
 U7H  C21  C  CR16  0  -0.235  15.8762  -26.1922  17.1821
 U7H  C22  C  CR16  0  -0.271  14.4923  -26.1182  17.0844
 U7H  C24  C  CR16  0  -0.330  14.5874  -23.8136  17.7776
 U7H  C27  C  CR16  0  -0.252  25.7460  -21.0273  12.0387
 U7H  C30  C  CR66  0   0.168  26.6564  -20.1100  14.5191
 U7H  C31  C  CR16  0  -0.380  27.2169  -19.7287  15.7579
 U7H  C32  C  CR16  0  -0.079  28.5638  -19.5137  15.8478
 U7H  C34  C  CR16  0  -0.094  28.9200  -20.0228  13.6618
 U7H  N5   N  NT    0  -0.465  22.2239  -19.3979  17.0860
 U7H  C6   C  CH2   0  -0.326  23.4180  -18.5657  17.0141
 U7H  N10  N  NT    0  -0.519  24.3945  -20.1275  15.4042
 U7H  O12  O  OH1   0  -0.655  19.6263  -20.3990  15.9422
 U7H  N13  N  NR5   0  -0.277  18.4053  -21.2823  18.5426
 U7H  N14  N  N     0  -0.298  17.4468  -20.8458  19.3613
 U7H  C17  C  CR5   0   0.258  16.4433  -21.6944  19.2340
 U7H  C18  C  CH3   0  -0.756  15.2039  -21.5270  20.0446
 U7H  C23  C  CR16  0  -0.235  13.8526  -24.9234  17.3847
 U7H  C25  C  CR6   0   0.306  25.2635  -20.3536  14.3242
 U7H  C26  C  CR16  0  -0.322  27.0748  -20.7505  12.1892
 U7H  C28  C  CR16  0  -0.326  24.8419  -20.8185  13.1012
 U7H  C29  C  CR66  0  -0.012  27.5486  -20.2898  13.4372
 U7H  N33  N  N     0  -0.403  29.4167  -19.6441  14.8077
 U7H  H1   H  HCH2  0   0.289  20.4584  -21.2778  18.4551
 U7H  H2   H  HCH2  0   0.294  19.7377  -19.9209  19.2932
 U7H  H3   H  HCH2  0   0.265  25.0109  -18.1369  15.6571
 U7H  H4   H  HCH2  0   0.234  23.4396  -18.3113  14.8767
 U7H  H5   H  HCH2  0   0.219  22.4544  -20.6787  14.7003
 U7H  H6   H  HCH2  0   0.263  23.4697  -21.9911  15.3175
 U7H  H7   H  HCH2  0   0.245  21.7200  -21.4614  16.9313
 U7H  H8   H  HCH2  0   0.268  23.2795  -21.1046  17.6021
 U7H  H9   H  HCH3  0   0.234  18.4307  -18.1447  18.0322
 U7H  H10  H  HCH3  0   0.244  18.5574  -18.0562  16.2747
 U7H  H11  H  HCH3  0   0.242  17.5899  -19.3215  17.0255
 U7H  H12  H  HCR5  0   0.290  18.7012  -22.8907  17.1916
 U7H  H13  H  HCR6  0   0.245  17.6853  -25.1680  17.6783
 U7H  H14  H  HCR6  0   0.253  16.3878  -27.1183  16.9530
 U7H  H15  H  HCR6  0   0.253  13.9191  -26.9831  16.7767
 U7H  H16  H  HCR6  0   0.251  14.0700  -22.8850  17.9800
 U7H  H17  H  HCR6  0   0.262  25.3677  -21.3931  11.0932
 U7H  H18  H  HCR6  0   0.271  26.5951  -19.6254  16.6365
 U7H  H19  H  HCR6  0   0.261  29.0084  -19.2253  16.7930
 U7H  H20  H  HCR6  0   0.265  29.6150  -20.1417  12.8345
 U7H  H21  H  HCH2  0   0.253  24.1079  -18.8698  17.8073
 U7H  H22  H  HCH2  0   0.276  23.1566  -17.5253  17.1785
 U7H  H23  H  HOH1  0   0.462  20.1648  -21.1951  15.9517
 U7H  H24  H  HCH3  0   0.255  15.3831  -20.8474  20.8763
 U7H  H25  H  HCH3  0   0.249  14.3832  -21.1155  19.4546
 U7H  H26  H  HCH3  0   0.246  14.8629  -22.4799  20.4500
 U7H  H27  H  HCR6  0   0.253  12.7755  -24.8494  17.3051
 U7H  H28  H  HCR6  0   0.258  27.7722  -20.8919  11.3727
 U7H  H29  H  HCR6  0   0.269  23.7926  -21.0222  12.9310

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
 U7H  C27  C26  aromatic  1.366  0.020  1.366
 U7H  C27  C28  aromatic  1.411  0.020  1.411
 U7H  C26  C29  aromatic  1.412  0.020  1.412
 U7H  C28  C25  aromatic  1.375  0.020  1.375
 U7H  C29  C34  aromatic  1.415  0.020  1.415
 U7H  C29  C30  aromatic  1.414  0.020  1.414
 U7H  C34  N33  aromatic  1.305  0.020  1.305
 U7H  C25  C30  aromatic  1.427  0.020  1.427
 U7H  C25  N10  single    1.405  0.020  1.405
 U7H  C30  C31  aromatic  1.412  0.020  1.412
 U7H  N33  C32  aromatic  1.351  0.020  1.351
 U7H  N10  C8   single    1.450  0.020  1.450
 U7H  N10  C7   single    1.460  0.020  1.460
 U7H  C8   C9   single    1.520  0.020  1.520
 U7H  C7   C6   single    1.519  0.020  1.519
 U7H  C31  C32  aromatic  1.367  0.020  1.367
 U7H  O12  C2   single    1.411  0.020  1.411
 U7H  C21  C22  aromatic  1.389  0.020  1.389
 U7H  C21  C20  aromatic  1.386  0.020  1.386
 U7H  C9   N5   single    1.452  0.020  1.452
 U7H  C11  C2   single    1.525  0.020  1.525
 U7H  C22  C23  aromatic  1.388  0.020  1.388
 U7H  C6   N5   single    1.457  0.020  1.457
 U7H  N5   C3   single    1.355  0.020  1.355
 U7H  C2   C3   single    1.558  0.020  1.558
 U7H  C2   C1   single    1.544  0.020  1.544
 U7H  C3   O4   double    1.222  0.020  1.222
 U7H  C20  C19  aromatic  1.398  0.020  1.398
 U7H  C23  C24  aromatic  1.388  0.020  1.388
 U7H  C19  C24  aromatic  1.397  0.020  1.397
 U7H  C19  C16  single    1.463  0.020  1.463
 U7H  C15  C16  aromatic  1.380  0.020  1.380
 U7H  C15  N13  aromatic  1.342  0.020  1.342
 U7H  C16  C17  aromatic  1.418  0.020  1.418
 U7H  C1   N13  single    1.441  0.020  1.441
 U7H  N13  N14  aromatic  1.334  0.020  1.334
 U7H  C17  N14  aromatic  1.320  0.020  1.320
 U7H  C17  C18  single    1.490  0.020  1.490
 U7H  C1   H1   single    0.970  0.020  1.090
 U7H  C1   H2   single    0.970  0.020  1.090
 U7H  C7   H3   single    0.970  0.020  1.090
 U7H  C7   H4   single    0.970  0.020  1.090
 U7H  C8   H5   single    0.970  0.020  1.090
 U7H  C8   H6   single    0.970  0.020  1.090
 U7H  C9   H7   single    0.970  0.020  1.090
 U7H  C9   H8   single    0.970  0.020  1.090
 U7H  C11  H9   single    0.970  0.020  1.090
 U7H  C11  H10  single    0.970  0.020  1.090
 U7H  C11  H11  single    0.970  0.020  1.090
 U7H  C15  H12  single    0.930  0.020  1.080
 U7H  C20  H13  single    0.930  0.020  1.080
 U7H  C21  H14  single    0.930  0.020  1.080
 U7H  C22  H15  single    0.930  0.020  1.080
 U7H  C24  H16  single    0.930  0.020  1.080
 U7H  C27  H17  single    0.930  0.020  1.080
 U7H  C31  H18  single    0.930  0.020  1.080
 U7H  C32  H19  single    0.930  0.020  1.080
 U7H  C34  H20  single    0.930  0.020  1.080
 U7H  C6   H21  single    0.970  0.020  1.090
 U7H  C6   H22  single    0.970  0.020  1.090
 U7H  O12  H23  single    0.850  0.020  0.980
 U7H  C18  H24  single    0.970  0.020  1.090
 U7H  C18  H25  single    0.970  0.020  1.090
 U7H  C18  H26  single    0.970  0.020  1.090
 U7H  C23  H27  single    0.930  0.020  1.080
 U7H  C26  H28  single    0.930  0.020  1.080
 U7H  C28  H29  single    0.930  0.020  1.080

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
 U7H  H2   C1   H1   106.83  3.000
 U7H  H2   C1   N13  107.20  3.000
 U7H  H1   C1   N13  107.80  3.000
 U7H  H2   C1   C2   108.87  3.000
 U7H  H1   C1   C2   112.31  3.000
 U7H  N13  C1   C2   113.50  3.000
 U7H  O12  C2   C11  104.82  3.000
 U7H  C11  C2   C3   108.80  3.000
 U7H  O12  C2   C3   111.54  3.000
 U7H  C3   C2   C1   108.48  3.000
 U7H  C11  C2   C1   109.37  3.000
 U7H  O12  C2   C1   113.68  3.000
 U7H  N5   C3   O4   120.86  3.000
 U7H  O4   C3   C2   118.63  3.000
 U7H  N5   C3   C2   120.51  3.000
 U7H  H4   C7   H3   107.17  3.000
 U7H  H4   C7   N10  110.91  3.000
 U7H  H3   C7   N10  109.96  3.000
 U7H  H4   C7   C6   109.50  3.000
 U7H  H3   C7   C6   108.80  3.000
 U7H  N10  C7   C6   110.42  3.000
 U7H  H6   C8   H5   107.75  3.000
 U7H  H6   C8   N10  109.27  3.000
 U7H  H5   C8   N10  113.07  3.000
 U7H  H6   C8   C9   109.00  3.000
 U7H  H5   C8   C9   108.70  3.000
 U7H  N10  C8   C9   108.96  3.000
 U7H  H8   C9   H7   105.65  3.000
 U7H  H8   C9   N5   108.14  3.000
 U7H  H7   C9   N5   113.45  3.000
 U7H  H8   C9   C8   109.10  3.000
 U7H  H7   C9   C8   109.79  3.000
 U7H  N5   C9   C8   110.51  3.000
 U7H  H11  C11  H10  107.92  3.000
 U7H  H11  C11  H9   108.13  3.000
 U7H  H10  C11  H9   108.36  3.000
 U7H  H11  C11  C2   109.56  3.000
 U7H  H10  C11  C2   110.91  3.000
 U7H  H9   C11  C2   111.85  3.000
 U7H  H12  C15  N13  122.04  3.000
 U7H  H12  C15  C16  130.80  3.000
 U7H  N13  C15  C16  107.16  3.000
 U7H  C17  C16  C19  129.36  3.000
 U7H  C17  C16  C15  104.00  3.000
 U7H  C19  C16  C15  126.62  3.000
 U7H  C24  C19  C20  118.07  3.000
 U7H  C24  C19  C16  121.57  3.000
 U7H  C20  C19  C16  120.36  3.000
 U7H  H13  C20  C21  119.36  3.000
 U7H  H13  C20  C19  119.63  3.000
 U7H  C21  C20  C19  121.00  3.000
 U7H  H14  C21  C22  120.10  3.000
 U7H  H14  C21  C20  119.60  3.000
 U7H  C22  C21  C20  120.30  3.000
 U7H  H15  C22  C23  120.35  3.000
 U7H  H15  C22  C21  120.33  3.000
 U7H  C23  C22  C21  119.32  3.000
 U7H  H16  C24  C23  119.08  3.000
 U7H  H16  C24  C19  119.98  3.000
 U7H  C23  C24  C19  120.93  3.000
 U7H  H17  C27  C28  118.96  3.000
 U7H  H17  C27  C26  120.32  3.000
 U7H  C28  C27  C26  120.71  3.000
 U7H  C29  C30  C25  119.32  3.000
 U7H  C25  C30  C31  123.58  3.000
 U7H  C29  C30  C31  117.08  3.000
 U7H  H18  C31  C32  119.87  3.000
 U7H  H18  C31  C30  120.69  3.000
 U7H  C32  C31  C30  119.43  3.000
 U7H  H19  C32  N33  115.99  3.000
 U7H  H19  C32  C31  120.23  3.000
 U7H  N33  C32  C31  123.78  3.000
 U7H  H20  C34  N33  117.18  3.000
 U7H  H20  C34  C29  118.57  3.000
 U7H  N33  C34  C29  124.26  3.000
 U7H  C6   N5   C9   110.27  3.000
 U7H  C6   N5   C3   119.60  3.000
 U7H  C9   N5   C3   129.68  3.000
 U7H  H22  C6   H21  107.96  3.000
 U7H  H22  C6   N5   110.04  3.000
 U7H  H21  C6   N5   108.80  3.000
 U7H  H22  C6   C7   109.93  3.000
 U7H  H21  C6   C7   109.69  3.000
 U7H  N5   C6   C7   110.37  3.000
 U7H  C25  N10  C8   116.90  3.000
 U7H  C8   N10  C7   111.32  3.000
 U7H  C25  N10  C7   114.78  3.000
 U7H  H23  O12  C2   112.71  3.000
 U7H  N14  N13  C15  112.13  3.000
 U7H  N14  N13  C1   120.51  3.000
 U7H  C15  N13  C1   127.35  3.000
 U7H  C17  N14  N13  106.06  3.000
 U7H  C18  C17  N14  120.49  3.000
 U7H  C18  C17  C16  128.82  3.000
 U7H  N14  C17  C16  110.65  3.000
 U7H  H26  C18  H25  107.17  3.000
 U7H  H26  C18  H24  108.24  3.000
 U7H  H25  C18  H24  107.54  3.000
 U7H  H26  C18  C17  111.36  3.000
 U7H  H25  C18  C17  111.94  3.000
 U7H  H24  C18  C17  110.40  3.000
 U7H  H27  C23  C24  119.53  3.000
 U7H  H27  C23  C22  120.10  3.000
 U7H  C24  C23  C22  120.37  3.000
 U7H  C28  C25  N10  123.28  3.000
 U7H  N10  C25  C30  118.12  3.000
 U7H  C28  C25  C30  118.59  3.000
 U7H  H28  C26  C29  119.52  3.000
 U7H  H28  C26  C27  121.14  3.000
 U7H  C29  C26  C27  119.33  3.000
 U7H  H29  C28  C25  120.06  3.000
 U7H  H29  C28  C27  118.36  3.000
 U7H  C25  C28  C27  121.57  3.000
 U7H  C26  C29  C34  121.80  3.000
 U7H  C34  C29  C30  117.78  3.000
 U7H  C26  C29  C30  120.40  3.000
 U7H  C34  N33  C32  117.62  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
 U7H  CONST_03  N14  C17  C16  C15     0.00   0.0  0
 U7H  CONST_04  C17  N14  N13  C15     0.00   0.0  0
 U7H  CONST_05  C21  C20  C19  C16   180.00   0.0  0
 U7H  CONST_06  C23  C24  C19  C16   180.00   0.0  0
 U7H  CONST_07  N14  N13  C15  C16     0.00   0.0  0
 U7H  CONST_08  N13  N14  C17  C16     0.00   0.0  0
 U7H  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 U7H  CONST_10  C22  C23  C24  C19     0.00   0.0  0
 U7H  CONST_11  N13  C15  C16  C19   180.00   0.0  0
 U7H  CONST_12  N14  C17  C16  C19   180.00   0.0  0
 U7H  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 U7H  CONST_14  C23  C24  C19  C20     0.00   0.0  0
 U7H  CONST_16  C24  C23  C22  C21     0.00   0.0  0
 U7H  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 U7H  CONST_19  C34  C29  C26  C27   180.00   0.0  0
 U7H  CONST_20  C30  C29  C26  C27     0.00   0.0  0
 U7H  CONST_21  C30  C25  C28  C27     0.00   0.0  0
 U7H  CONST_22  N33  C34  C29  C30     0.00   0.0  0
 U7H  CONST_23  N33  C32  C31  C30     0.00   0.0  0
 U7H  CONST_24  C26  C29  C30  C31   180.00   0.0  0
 U7H  CONST_25  C34  C29  C30  C31     0.00   0.0  0
 U7H  CONST_26  C28  C25  C30  C31   180.00   0.0  0
 U7H  CONST_27  C34  N33  C32  C31     0.00   0.0  0
 U7H  CONST_28  C29  C34  N33  C32     0.00   0.0  0
 U7H  CONST_29  C29  C30  C31  C32     0.00   0.0  0
 U7H  CONST_30  C25  C30  C31  C32   180.00   0.0  0
 U7H  CONST_31  C25  C30  C29  C34   180.00   0.0  0
 U7H  CONST_32  C17  C16  C15  N13     0.00   0.0  0
 U7H  CONST_33  C26  C27  C28  C25     0.00   0.0  0
 U7H  CONST_34  C26  C29  C30  C25     0.00   0.0  0
 U7H  CONST_35  N33  C34  C29  C26   180.00   0.0  0
 U7H  CONST_36  C29  C26  C27  C28     0.00   0.0  0
 U7H  CONST_37  C29  C30  C25  C28     0.00   0.0  0
 U7H  CONST_38  N10  C25  C28  C27   180.00   0.0  0
 U7H  CONST_39  N10  C25  C30  C31     0.00   0.0  0
 U7H  CONST_40  C29  C30  C25  N10   180.00   0.0  0
 U7H  CONST_41  C16  C15  N13  C1    180.00   0.0  0
 U7H  CONST_42  C17  N14  N13  C1    180.00   0.0  0
 U7H  CONST_43  C18  C17  C16  C15   180.00   0.0  0
 U7H  CONST_44  C18  C17  C16  C19     0.00   0.0  0
 U7H  CONST_45  C18  C17  N14  N13   180.00   0.0  0
 U7H  CONST_46  H13  C20  C19  C16     0.00   0.0  0
 U7H  CONST_47  H16  C24  C19  C16     0.00   0.0  0
 U7H  CONST_48  H14  C21  C20  C19   180.00   0.0  0
 U7H  CONST_49  H27  C23  C24  C19   180.00   0.0  0
 U7H  CONST_50  H12  C15  C16  C19     0.00   0.0  0
 U7H  CONST_51  H15  C22  C21  C20   180.00   0.0  0
 U7H  CONST_52  H28  C26  C29  C30   180.00   0.0  0
 U7H  CONST_53  H20  C34  C29  C30   180.00   0.0  0
 U7H  CONST_54  H29  C28  C25  C30   180.00   0.0  0
 U7H  CONST_55  H19  C32  C31  C30   180.00   0.0  0
 U7H  CONST_56  H17  C27  C28  C25   180.00   0.0  0
 U7H  CONST_57  H18  C31  C30  C25     0.00   0.0  0
 U7H  CONST_58  C9   N5   C3   C2      0.00   0.0  0
 U7H  CONST_59  C6   N5   C3   C2    180.00   0.0  0
 U7H  CONST_60  C9   N5   C3   O4    180.00   0.0  0
 U7H  CONST_61  C6   N5   C3   O4      0.00   0.0  0
 U7H  Var_01    C28  C25  N10  C7   -104.40  30.0  2
 U7H  Var_02    C9   C8   N10  C7    -58.26  30.0  1
 U7H  Var_03    C9   N5   C6   C7     57.28  30.0  1
 U7H  Var_04    C6   C7   N10  C8     57.25  30.0  1
 U7H  Var_05    C6   N5   C9   C8    -59.25  30.0  1
 U7H  Var_06    N10  C8   C9   N5     59.24  30.0  1
 U7H  Var_07    N10  C7   C6   N5    -55.93  30.0  1
 U7H  Var_08    C15  N13  C1   C2     77.99  30.0  2
 U7H  Var_09    H24  C18  C17  C16   161.88  30.0  2

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
 U7H  chir_01  C2  C11  C3  C1  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
 U7H  plan-1  C1   0.020
 U7H  plan-1  C15  0.020
 U7H  plan-1  C16  0.020
 U7H  plan-1  C19  0.020
 U7H  plan-1  N13  0.020
 U7H  plan-1  N14  0.020
 U7H  plan-1  C17  0.020
 U7H  plan-1  C18  0.020
 U7H  plan-1  H12  0.020
 U7H  plan-2  C16  0.020
 U7H  plan-2  C19  0.020
 U7H  plan-2  C20  0.020
 U7H  plan-2  C21  0.020
 U7H  plan-2  C22  0.020
 U7H  plan-2  C24  0.020
 U7H  plan-2  C23  0.020
 U7H  plan-2  H13  0.020
 U7H  plan-2  H14  0.020
 U7H  plan-2  H15  0.020
 U7H  plan-2  H16  0.020
 U7H  plan-2  H27  0.020
 U7H  plan-3  C27  0.020
 U7H  plan-3  C30  0.020
 U7H  plan-3  C31  0.020
 U7H  plan-3  C32  0.020
 U7H  plan-3  C34  0.020
 U7H  plan-3  N10  0.020
 U7H  plan-3  C25  0.020
 U7H  plan-3  C26  0.020
 U7H  plan-3  C28  0.020
 U7H  plan-3  C29  0.020
 U7H  plan-3  N33  0.020
 U7H  plan-3  H17  0.020
 U7H  plan-3  H18  0.020
 U7H  plan-3  H19  0.020
 U7H  plan-3  H20  0.020
 U7H  plan-3  H28  0.020
 U7H  plan-3  H29  0.020
 U7H  plan-4  C2   0.020
 U7H  plan-4  C3   0.020
 U7H  plan-4  O4   0.020
 U7H  plan-4  C9   0.020
 U7H  plan-4  N5   0.020
 U7H  plan-4  C6   0.020

