# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:26:48 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc(N[S](C)(=O)=O)cc5
#
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
 H88  H88  ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide  ligand  65  39  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H88
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
 H88  C1    C  CH2   0  -0.155  12.2194  -20.0852  27.7493
 H88  C2    C  CH2   0  -0.602  11.2615  -20.8663  26.8740
 H88  C4    C  CR6   0   0.092  18.2741  -19.3489  22.0171
 H88  C6    C  CR6   0   0.287  11.2033  -20.6264  23.1216
 H88  C7    C  CR6   0   0.105  11.4098  -21.8202  22.4208
 H88  C9    C  CR16  0  -0.214  11.8694  -20.5125  20.4272
 H88  C10   C  CR16  0  -0.242  20.5766  -18.8651  22.5965
 H88  C11   C  CR16  0  -0.271  11.3168  -19.3993  22.4838
 H88  C12   C  CH3   0  -0.732  11.2724  -23.1585  23.0779
 H88  C13   C  CR6   0   0.268  20.8164  -20.2185  22.8135
 H88  C14   C  CR16  0  -0.272  19.7821  -21.1328  22.6410
 H88  C18   C  CR6   0   0.179  11.6689  -19.3491  21.1471
 H88  C20   C  CR6   0   0.562  10.6306  -17.5230  20.0568
 H88  C21   C  CR16  0  -0.437  10.7327  -16.3129  19.2820
 H88  C22   C  CR16  0  -0.132  11.9345  -15.7976  18.9753
 H88  C23   C  CR66  0  -0.089  13.1331  -16.4026  19.4479
 H88  C24   C  CR66  0   0.443  13.0826  -17.5421  20.2509
 H88  C25   C  CH3   0  -0.795  22.9586  -21.6681  20.8317
 H88  C15   C  CR16  0  -0.307  18.5231  -20.6994  22.2618
 H88  C26   C  CR66  0   0.066  14.3372  -18.0498  20.7527
 H88  C27   C  CR66  0   0.191  15.5192  -17.3983  20.2954
 H88  C29   C  CR16  0  -0.122  14.3831  -15.8507  19.0887
 H88  C3    C  C     0   0.546  11.7721  -20.9739  25.4539
 H88  C30   C  CR16  0  -0.258  14.5261  -19.1026  21.6831
 H88  C31   C  CR16  0  -0.303  15.7713  -19.5037  22.0825
 H88  C32   C  CR6   0   0.102  16.9408  -18.8912  21.5901
 H88  C33   C  CR16  0  -0.375  16.7870  -17.8464  20.7117
 H88  C5    C  CR16  0  -0.310  19.3220  -18.4439  22.1918
 H88  C8    C  CR16  0  -0.322  11.7413  -21.7328  21.0710
 H88  N16   N  NC1   0  -0.819  22.0914  -20.6610  23.2421
 H88  N19   N  NR6   0  -0.714  11.8402  -18.0842  20.5024
 H88  N28   N  N     0  -0.439  15.5268  -16.3234  19.4610
 H88  N5    N  NH1   0  -0.748  10.8747  -20.6412  24.4950
 H88  O18   O  OS    0  -0.662  24.5009  -21.1860  22.9131
 H88  O19   O  OS    0  -0.652  23.4777  -19.2441  21.6888
 H88  O4    O  O     0  -0.473  12.9014  -21.3482  25.1920
 H88  S17   S  S     0   1.317  23.3836  -20.6038  22.1902
 H88  H13   H  HCH2  0   0.214  11.8406  -20.0895  28.7783
 H88  H1    H  HCH2  0   0.204  13.1926  -20.5879  27.7638
 H88  H23   H  HCH2  0   0.256  10.2662  -20.4186  26.9099
 H88  H2    H  HCH2  0   0.279  11.1641  -21.8790  27.2738
 H88  H9    H  HCR6  0   0.273  12.1356  -20.4683  19.3791
 H88  H10   H  HCR6  0   0.272  21.3566  -18.1373  22.7662
 H88  H11   H  HCR6  0   0.275  11.1753  -18.4837  23.0443
 H88  H12   H  HCH3  0   0.256  12.1787  -23.4199  23.6255
 H88  H121  H  HCH3  0   0.245  10.4469  -23.1763  23.7890
 H88  H122  H  HCH3  0   0.252  11.0998  -23.9357  22.3349
 H88  H141  H  HCR6  0   0.275  19.9611  -22.1888  22.8023
 H88  H21   H  HCR6  0   0.285   9.8101  -15.8654  18.9404
 H88  H22   H  HCR6  0   0.285  12.0120  -14.9062  18.3648
 H88  H252  H  HCH3  0   0.312  23.7838  -21.6431  20.1227
 H88  H25   H  HCH3  0   0.297  22.8136  -22.6799  21.2023
 H88  H251  H  HCH3  0   0.293  22.0508  -21.3057  20.3544
 H88  H15   H  HCR6  0   0.265  17.7393  -21.4336  22.1264
 H88  H29   H  HCR6  0   0.275  14.3887  -14.9767  18.4436
 H88  H30   H  HCR6  0   0.271  13.6948  -19.6057  22.1398
 H88  H31   H  HCR6  0   0.263  15.8451  -20.2945  22.8174
 H88  H33   H  HCR6  0   0.264  17.6453  -17.3313  20.2993
 H88  H5    H  HCR6  0   0.263  19.1509  -17.3849  22.0473
 H88  H8    H  HCR6  0   0.262  11.8956  -22.6445  20.5075
 H88  HN16  H  HNC1  0   0.423  22.0760  -21.5368  23.7558
 H88  HN5   H  HNH1  0   0.410  10.0130  -20.1995  24.7771
 H88  O1    O  OH1   0  -0.671  12.3136  -18.7766  27.2320
 H88  H3    H  HOH1  0   0.456  12.9906  -18.3044  27.7250
 H88  O25   O  O     0  -0.471   9.5770  -18.0770  20.3190

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
 H88  C22  C21   double    1.343  0.020  1.343
 H88  C22  C23   single    1.423  0.020  1.423
 H88  C29  N28   aromatic  1.292  0.020  1.292
 H88  C29  C23   aromatic  1.413  0.020  1.413
 H88  C21  C20   single    1.440  0.020  1.440
 H88  N28  C27   aromatic  1.361  0.020  1.361
 H88  C23  C24   aromatic  1.395  0.020  1.395
 H88  C20  O25   double    1.219  0.020  1.219
 H88  C20  N19   single    1.406  0.020  1.406
 H88  C27  C33   aromatic  1.408  0.020  1.408
 H88  C27  C26   aromatic  1.425  0.020  1.425
 H88  C24  N19   single    1.379  0.020  1.379
 H88  C24  C26   aromatic  1.443  0.020  1.443
 H88  C33  C32   aromatic  1.374  0.020  1.374
 H88  N19  C18   single    1.430  0.020  1.430
 H88  C26  C30   aromatic  1.418  0.020  1.418
 H88  C9   C18   aromatic  1.383  0.020  1.383
 H88  C9   C8    aromatic  1.386  0.020  1.386
 H88  C32  C4    single    1.473  0.020  1.473
 H88  C32  C31   aromatic  1.409  0.020  1.409
 H88  C18  C11   aromatic  1.383  0.020  1.383
 H88  C8   C7    aromatic  1.393  0.020  1.393
 H88  C30  C31   aromatic  1.368  0.020  1.368
 H88  C25  S17   single    1.777  0.020  1.777
 H88  C4   C5    aromatic  1.396  0.020  1.396
 H88  C4   C15   aromatic  1.395  0.020  1.395
 H88  C5   C10   aromatic  1.384  0.020  1.384
 H88  C15  C14   aromatic  1.384  0.020  1.384
 H88  C10  C13   aromatic  1.391  0.020  1.391
 H88  C14  C13   aromatic  1.391  0.020  1.391
 H88  C13  N16   single    1.416  0.020  1.416
 H88  C11  C6    aromatic  1.388  0.020  1.388
 H88  C7   C6    aromatic  1.400  0.020  1.400
 H88  C7   C12   single    1.497  0.020  1.497
 H88  N16  S17   single    1.667  0.020  1.667
 H88  S17  O18   double    1.453  0.020  1.453
 H88  S17  O19   double    1.452  0.020  1.452
 H88  C6   N5    single    1.412  0.020  1.412
 H88  N5   C3    single    1.355  0.020  1.355
 H88  O4   C3    double    1.218  0.020  1.218
 H88  C3   C2    single    1.513  0.020  1.513
 H88  C2   C1    single    1.515  0.020  1.515
 H88  C1   H13   single    0.970  0.020  1.090
 H88  C1   H1    single    0.970  0.020  1.090
 H88  C2   H23   single    0.970  0.020  1.090
 H88  C2   H2    single    0.970  0.020  1.090
 H88  C9   H9    single    0.930  0.020  1.080
 H88  C10  H10   single    0.930  0.020  1.080
 H88  C11  H11   single    0.930  0.020  1.080
 H88  C12  H12   single    0.970  0.020  1.090
 H88  C12  H121  single    0.970  0.020  1.090
 H88  C12  H122  single    0.970  0.020  1.090
 H88  C14  H141  single    0.930  0.020  1.080
 H88  C21  H21   single    0.930  0.020  1.080
 H88  C22  H22   single    0.930  0.020  1.080
 H88  C25  H252  single    0.970  0.020  1.090
 H88  C25  H25   single    0.970  0.020  1.090
 H88  C25  H251  single    0.970  0.020  1.090
 H88  C15  H15   single    0.930  0.020  1.080
 H88  C29  H29   single    0.930  0.020  1.080
 H88  C30  H30   single    0.930  0.020  1.080
 H88  C31  H31   single    0.930  0.020  1.080
 H88  C33  H33   single    0.930  0.020  1.080
 H88  C5   H5    single    0.930  0.020  1.080
 H88  C8   H8    single    0.930  0.020  1.080
 H88  N16  HN16  single    0.890  0.020  1.040
 H88  N5   HN5   single    0.860  0.020  1.020
 H88  C1   O1    single    1.410  0.020  1.410
 H88  O1   H3    single    0.850  0.020  0.980

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
 H88  O1    C1   H1    111.80  3.000
 H88  O1    C1   H13   111.78  3.000
 H88  H1    C1   H13   107.01  3.000
 H88  O1    C1   C2    107.99  3.000
 H88  H1    C1   C2    109.44  3.000
 H88  H13   C1   C2    108.77  3.000
 H88  H2    C2   H23   106.66  3.000
 H88  H2    C2   C3    107.90  3.000
 H88  H23   C2   C3    111.57  3.000
 H88  H2    C2   C1    108.83  3.000
 H88  H23   C2   C1    110.25  3.000
 H88  C3    C2   C1    111.45  3.000
 H88  C5    C4   C32   120.96  3.000
 H88  C5    C4   C15   118.15  3.000
 H88  C32   C4   C15   120.88  3.000
 H88  N5    C6   C11   118.39  3.000
 H88  N5    C6   C7    120.82  3.000
 H88  C11   C6   C7    120.80  3.000
 H88  C8    C7   C12   120.22  3.000
 H88  C12   C7   C6    121.95  3.000
 H88  C8    C7   C6    117.83  3.000
 H88  H9    C9   C8    120.57  3.000
 H88  H9    C9   C18   120.36  3.000
 H88  C8    C9   C18   119.06  3.000
 H88  H10   C10  C5    119.70  3.000
 H88  H10   C10  C13   120.42  3.000
 H88  C5    C10  C13   119.86  3.000
 H88  H11   C11  C18   120.19  3.000
 H88  H11   C11  C6    119.94  3.000
 H88  C18   C11  C6    119.82  3.000
 H88  H122  C12  H121  108.27  3.000
 H88  H122  C12  H12   107.65  3.000
 H88  H121  C12  H12   107.33  3.000
 H88  H122  C12  C7    110.68  3.000
 H88  H121  C12  C7    111.74  3.000
 H88  H12   C12  C7    111.00  3.000
 H88  N16   C13  C14   120.10  3.000
 H88  N16   C13  C10   120.42  3.000
 H88  C14   C13  C10   119.46  3.000
 H88  H141  C14  C15   119.75  3.000
 H88  H141  C14  C13   119.96  3.000
 H88  C15   C14  C13   120.28  3.000
 H88  N19   C18  C11   119.89  3.000
 H88  C11   C18  C9    120.63  3.000
 H88  N19   C18  C9    119.48  3.000
 H88  O25   C20  N19   119.61  3.000
 H88  N19   C20  C21   116.41  3.000
 H88  O25   C20  C21   123.97  3.000
 H88  H21   C21  C22   122.19  3.000
 H88  H21   C21  C20   117.22  3.000
 H88  C22   C21  C20   120.57  3.000
 H88  H22   C22  C23   118.46  3.000
 H88  H22   C22  C21   120.57  3.000
 H88  C23   C22  C21   120.97  3.000
 H88  C29   C23  C24   119.83  3.000
 H88  C24   C23  C22   120.52  3.000
 H88  C29   C23  C22   119.64  3.000
 H88  N19   C24  C26   125.56  3.000
 H88  C26   C24  C23   117.13  3.000
 H88  N19   C24  C23   117.31  3.000
 H88  H251  C25  H25   110.38  3.000
 H88  H251  C25  H252  109.84  3.000
 H88  H25   C25  H252  110.15  3.000
 H88  H251  C25  S17   109.60  3.000
 H88  H25   C25  S17   109.18  3.000
 H88  H252  C25  S17   107.63  3.000
 H88  H15   C15  C14   118.71  3.000
 H88  H15   C15  C4    120.36  3.000
 H88  C14   C15  C4    120.89  3.000
 H88  C30   C26  C27   116.08  3.000
 H88  C30   C26  C24   127.24  3.000
 H88  C27   C26  C24   116.65  3.000
 H88  N28   C27  C33   115.33  3.000
 H88  C33   C27  C26   120.44  3.000
 H88  N28   C27  C26   124.23  3.000
 H88  H29   C29  N28   117.44  3.000
 H88  H29   C29  C23   118.02  3.000
 H88  N28   C29  C23   124.54  3.000
 H88  O4    C3   N5    122.50  3.000
 H88  O4    C3   C2    122.45  3.000
 H88  N5    C3   C2    115.05  3.000
 H88  H30   C30  C31   116.31  3.000
 H88  H30   C30  C26   121.60  3.000
 H88  C31   C30  C26   122.06  3.000
 H88  H31   C31  C32   119.90  3.000
 H88  H31   C31  C30   118.34  3.000
 H88  C32   C31  C30   121.74  3.000
 H88  C33   C32  C31   117.46  3.000
 H88  C31   C32  C4    120.99  3.000
 H88  C33   C32  C4    121.54  3.000
 H88  H33   C33  C32   121.11  3.000
 H88  H33   C33  C27   116.74  3.000
 H88  C32   C33  C27   122.15  3.000
 H88  H5    C5   C10   118.69  3.000
 H88  H5    C5   C4    119.94  3.000
 H88  C10   C5   C4    121.33  3.000
 H88  H8    C8   C9    119.11  3.000
 H88  H8    C8   C7    119.04  3.000
 H88  C9    C8   C7    121.84  3.000
 H88  HN16  N16  S17   111.13  3.000
 H88  HN16  N16  C13   114.14  3.000
 H88  S17   N16  C13   119.74  3.000
 H88  C24   N19  C20   124.09  3.000
 H88  C24   N19  C18   122.55  3.000
 H88  C20   N19  C18   113.14  3.000
 H88  C29   N28  C27   117.43  3.000
 H88  HN5   N5   C3    118.39  3.000
 H88  HN5   N5   C6    117.79  3.000
 H88  C3    N5   C6    122.47  3.000
 H88  O19   S17  O18   119.81  3.000
 H88  O19   S17  N16   107.47  3.000
 H88  O18   S17  N16   105.57  3.000
 H88  O19   S17  C25   108.20  3.000
 H88  O18   S17  C25   108.92  3.000
 H88  N16   S17  C25   106.05  3.000
 H88  H3    O1   C1    108.34  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
 H88  CONST_01  C27   C33  C32  C4    180.00   0.0  0
 H88  CONST_02  C30   C31  C32  C4    180.00   0.0  0
 H88  CONST_03  C13   C10  C5   C4      0.00   0.0  0
 H88  CONST_04  C13   C14  C15  C4      0.00   0.0  0
 H88  CONST_05  C9    C18  C11  C6      0.00   0.0  0
 H88  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 H88  CONST_07  C18   C9   C8   C7      0.00   0.0  0
 H88  CONST_08  C18   C11  C6   C7      0.00   0.0  0
 H88  CONST_09  C32   C4   C5   C10   180.00   0.0  0
 H88  CONST_10  C15   C4   C5   C10     0.00   0.0  0
 H88  CONST_11  C15   C14  C13  C10     0.00   0.0  0
 H88  CONST_12  C8    C9   C18  C11     0.00   0.0  0
 H88  CONST_13  C8    C7   C6   C11     0.00   0.0  0
 H88  CONST_14  C32   C4   C15  C14   180.00   0.0  0
 H88  CONST_15  C5    C4   C15  C14     0.00   0.0  0
 H88  CONST_16  C5    C10  C13  C14     0.00   0.0  0
 H88  CONST_17  C27   N28  C29  C23     0.00   0.0  0
 H88  CONST_18  C27   C26  C24  C23     0.00   0.0  0
 H88  CONST_19  C30   C26  C24  C23   180.00   0.0  0
 H88  CONST_20  N28   C29  C23  C24     0.00   0.0  0
 H88  CONST_21  N28   C27  C26  C24     0.00   0.0  0
 H88  CONST_22  C33   C27  C26  C24   180.00   0.0  0
 H88  CONST_23  C31   C30  C26  C24   180.00   0.0  0
 H88  CONST_26  C29   N28  C27  C26     0.00   0.0  0
 H88  CONST_27  C32   C33  C27  C26     0.00   0.0  0
 H88  CONST_28  C29   C23  C24  C26     0.00   0.0  0
 H88  CONST_29  C32   C31  C30  C26     0.00   0.0  0
 H88  CONST_30  C31   C32  C33  C27     0.00   0.0  0
 H88  CONST_31  C31   C30  C26  C27     0.00   0.0  0
 H88  CONST_32  C33   C27  N28  C29   180.00   0.0  0
 H88  CONST_33  N28   C27  C26  C30   180.00   0.0  0
 H88  CONST_34  C33   C27  C26  C30     0.00   0.0  0
 H88  CONST_35  C33   C32  C31  C30     0.00   0.0  0
 H88  CONST_37  N28   C27  C33  C32   180.00   0.0  0
 H88  CONST_39  N19   C18  C11  C6    180.00   0.0  0
 H88  CONST_40  N19   C18  C9   C8    180.00   0.0  0
 H88  CONST_41  C21   C20  N19  C18   180.00   0.0  0
 H88  CONST_42  C24   N19  C20  C21     0.00   0.0  0
 H88  CONST_43  C12   C7   C8   C9    180.00   0.0  0
 H88  CONST_44  C12   C7   C6   C11   180.00   0.0  0
 H88  CONST_45  N5    C6   C11  C18   180.00   0.0  0
 H88  CONST_46  N16   C13  C14  C15   180.00   0.0  0
 H88  CONST_47  N16   C13  C10  C5    180.00   0.0  0
 H88  CONST_48  N5    C6   C7   C8    180.00   0.0  0
 H88  CONST_49  O25   C20  N19  C18     0.00   0.0  0
 H88  CONST_50  O25   C20  N19  C24   180.00   0.0  0
 H88  CONST_51  H33   C33  C32  C4      0.00   0.0  0
 H88  CONST_52  H31   C31  C32  C4      0.00   0.0  0
 H88  CONST_53  H10   C10  C5   C4    180.00   0.0  0
 H88  CONST_54  H141  C14  C15  C4    180.00   0.0  0
 H88  CONST_55  H8    C8   C7   C6    180.00   0.0  0
 H88  CONST_56  H9    C9   C8   C7    180.00   0.0  0
 H88  CONST_57  H11   C11  C6   C7    180.00   0.0  0
 H88  CONST_58  H5    C5   C10  C13   180.00   0.0  0
 H88  CONST_59  H15   C15  C14  C13   180.00   0.0  0
 H88  CONST_60  H29   C29  C23  C22     0.00   0.0  0
 H88  CONST_61  H30   C30  C26  C24     0.00   0.0  0
 H88  CONST_68  C6    N5   C3   C2    180.00   0.0  0
 H88  CONST_69  O4    C3   N5   C6      0.00   0.0  0
 H88  Var_01    C20   N19  C18  C9     97.34  30.0  2
 H88  Var_02    H12   C12  C7   C6    -81.73  30.0  2
 H88  Var_03    C25   S17  N16  C13   -61.61  30.0  3
 H88  Var_04    N5    C3   C2   C1   -130.40  30.0  1
 H88  Var_05    O1    C1   C2   C3     62.13  30.0  3
 H88  Var_06    H252  C25  S17  N16   179.52  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
 H88  plan-1  C4    0.020
 H88  plan-1  C10   0.020
 H88  plan-1  C13   0.020
 H88  plan-1  C14   0.020
 H88  plan-1  C15   0.020
 H88  plan-1  C32   0.020
 H88  plan-1  C5    0.020
 H88  plan-1  N16   0.020
 H88  plan-1  H10   0.020
 H88  plan-1  H141  0.020
 H88  plan-1  H15   0.020
 H88  plan-1  H5    0.020
 H88  plan-2  C6    0.020
 H88  plan-2  C7    0.020
 H88  plan-2  C9    0.020
 H88  plan-2  C11   0.020
 H88  plan-2  C12   0.020
 H88  plan-2  C18   0.020
 H88  plan-2  C8    0.020
 H88  plan-2  N19   0.020
 H88  plan-2  N5    0.020
 H88  plan-2  H9    0.020
 H88  plan-2  H11   0.020
 H88  plan-2  H8    0.020
 H88  plan-3  C4    0.020
 H88  plan-3  C18   0.020
 H88  plan-3  C20   0.020
 H88  plan-3  C21   0.020
 H88  plan-3  C22   0.020
 H88  plan-3  C23   0.020
 H88  plan-3  C24   0.020
 H88  plan-3  C26   0.020
 H88  plan-3  C27   0.020
 H88  plan-3  C29   0.020
 H88  plan-3  C30   0.020
 H88  plan-3  C31   0.020
 H88  plan-3  C32   0.020
 H88  plan-3  C33   0.020
 H88  plan-3  N19   0.020
 H88  plan-3  N28   0.020
 H88  plan-3  H21   0.020
 H88  plan-3  H22   0.020
 H88  plan-3  H29   0.020
 H88  plan-3  H30   0.020
 H88  plan-3  H31   0.020
 H88  plan-3  H33   0.020
 H88  plan-3  O25   0.020
 H88  plan-4  C2    0.020
 H88  plan-4  C6    0.020
 H88  plan-4  C3    0.020
 H88  plan-4  N5    0.020
 H88  plan-4  O4    0.020
 H88  plan-4  HN5   0.020
 H88  plan-5  C13   0.020
 H88  plan-5  N16   0.020
 H88  plan-5  S17   0.020
 H88  plan-5  HN16  0.020

