# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:58:56 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N-[3-(tert-butylamino)-3-oxopropyl]-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2
#
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
 897  897  N-[3-(tert-butylamino)-3-oxopropyl]-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide  ligand  71  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_897
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
 897  C8    C  CH3   0  -0.669   8.1238   6.1409   -5.1773
 897  C7    C  CH1   0  -0.125   9.3000   5.2822   -4.7210
 897  N3    N  NH1   0  -0.698  10.1093   4.8144   -5.8253
 897  C9    C  CR6   0   0.488  11.0002   5.5618   -6.5134
 897  C10   C  CR16  0  -0.424  11.7018   5.0088   -7.6002
 897  C11   C  CR16  0  -0.070  12.6134   5.7837   -8.2823
 897  N4    N  N     0  -0.441  12.8952   7.0542   -7.9901
 897  C12   C  CR16  0  -0.076  12.2302   7.5733   -6.9630
 897  C13   C  CR16  0  -0.415  11.2912   6.8997   -6.2034
 897  C1    C  CH2   0  -0.191   8.7759   4.0864   -3.9496
 897  O3    O  O2    0  -0.472   9.8741   3.3673   -3.4283
 897  C14   C  CR6   0   0.422   9.6510   2.1716   -2.8470
 897  C15   C  CR16  0  -0.403  10.7852   1.4361   -2.4979
 897  C19   C  CR6   0   0.129  10.6692   0.1919   -1.8990
 897  C20   C  CH3   0  -0.726  11.8897  -0.5884   -1.5072
 897  C18   C  CR16  0  -0.354   9.3953  -0.3241   -1.6518
 897  C16   C  CR16  0  -0.412   8.3862   1.6557   -2.5965
 897  C17   C  CR6   0  -0.021   8.2689   0.3950   -2.0134
 897  C21   C  C     0   0.522   6.9183  -0.1774   -1.6947
 897  O2    O  O     0  -0.492   6.6387  -0.4074   -0.5251
 897  N2    N  NT    0  -0.452   6.0768  -0.4136   -2.7199
 897  C22   C  CH1   0  -0.107   4.7198  -0.9300   -2.4796
 897  C23   C  CH3   0  -0.655   3.8505   0.0292   -1.6764
 897  C24   C  CH3   0  -0.649   4.7208  -2.3460   -1.9134
 897  C6    C  CH2   0  -0.319   6.4771  -0.3322   -4.1167
 897  C5    C  CH2   0  -0.597   5.8341   0.8502   -4.8339
 897  C4    C  C     0   0.581   6.4086   1.0637   -6.2222
 897  O1    O  O     0  -0.496   7.0599   0.1941   -6.7837
 897  N1    N  NH1   0  -0.658   6.1274   2.2636   -6.7593
 897  C3    C  CT    0   0.096   6.4208   2.6990   -8.1315
 897  C25   C  CH3   0  -0.686   5.8105   4.0915   -8.2803
 897  C26   C  CH3   0  -0.636   7.9300   2.7872   -8.3577
 897  C2    C  CH3   0  -0.644   5.7740   1.7618   -9.1531
 897  H8C1  H  HCH3  0   0.243   7.5867   6.5467   -4.3198
 897  H8C2  H  HCH3  0   0.225   7.4220   5.5557   -5.7736
 897  H8C3  H  HCH3  0   0.252   8.4590   6.9798   -5.7862
 897  H7    H  HCH1  0   0.261   9.9269   5.8729   -4.0440
 897  H3    H  HNH1  0   0.391  10.0138   3.8521   -6.1062
 897  H1C1  H  HCH2  0   0.259   8.1164   4.4349   -3.1485
 897  H1C2  H  HCH2  0   0.208   8.1774   3.4507   -4.6186
 897  H10   H  HCR6  0   0.265  11.5327   3.9823   -7.9022
 897  H13   H  HCR6  0   0.273  10.8063   7.4177   -5.3877
 897  H11   H  HCR6  0   0.255  13.1506   5.3502   -9.1196
 897  H12   H  HCR6  0   0.255  12.4536   8.6065   -6.7175
 897  H15   H  HCR6  0   0.260  11.7645   1.8503   -2.7073
 897  H16   H  HCR6  0   0.280   7.4926   2.2163   -2.8357
 897  H201  H  HCH3  0   0.252  12.0291  -0.5710   -0.4247
 897  H202  H  HCH3  0   0.248  11.8033  -1.6343   -1.8020
 897  H203  H  HCH3  0   0.247  12.7913  -0.1817   -1.9623
 897  H18   H  HCR6  0   0.250   9.2913  -1.2994   -1.1914
 897  H22   H  HCH1  0   0.249   4.2735  -0.9950   -3.4742
 897  H6C1  H  HCH2  0   0.275   7.5602  -0.2753   -4.1860
 897  H6C2  H  HCH2  0   0.269   6.1898  -1.2653   -4.6050
 897  H231  H  HCH3  0   0.231   2.8171  -0.3186   -1.6971
 897  H232  H  HCH3  0   0.235   4.1608   0.0953   -0.6362
 897  H233  H  HCH3  0   0.231   3.8718   1.0301   -2.1098
 897  H241  H  HCH3  0   0.231   5.3466  -3.0068   -2.5151
 897  H242  H  HCH3  0   0.230   3.7052  -2.7435   -1.9337
 897  H243  H  HCH3  0   0.234   5.0749  -2.3746   -0.8854
 897  H5C1  H  HCH2  0   0.259   5.9364   1.7588   -4.2367
 897  H5C2  H  HCH2  0   0.288   4.7558   0.6920   -4.9399
 897  H1    H  HNH1  0   0.401   5.5442   2.8761   -6.2104
 897  H251  H  HCH3  0   0.239   6.2504   4.7993   -7.5744
 897  H252  H  HCH3  0   0.246   5.9919   4.4748   -9.2841
 897  H253  H  HCH3  0   0.241   4.7310   4.0745   -8.1181
 897  H261  H  HCH3  0   0.243   8.4187   1.8242   -8.2257
 897  H262  H  HCH3  0   0.202   8.3794   3.5012   -7.6652
 897  H263  H  HCH3  0   0.230   8.1364   3.1373   -9.3697
 897  H2C1  H  HCH3  0   0.227   4.6940   1.7152   -9.0040
 897  H2C2  H  HCH3  0   0.227   5.9573   2.1307  -10.1632
 897  H2C3  H  HCH3  0   0.241   6.1746   0.7523   -9.0892

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
 897  N3   C9    single    1.351  0.020  1.351
 897  C9   C10   aromatic  1.407  0.020  1.407
 897  C10  C11   aromatic  1.377  0.020  1.377
 897  C11  N4    aromatic  1.334  0.020  1.334
 897  N4   C12   aromatic  1.329  0.020  1.329
 897  C9   C13   aromatic  1.404  0.020  1.404
 897  C12  C13   aromatic  1.383  0.020  1.383
 897  C7   C1    single    1.516  0.020  1.516
 897  C1   O3    single    1.412  0.020  1.412
 897  O3   C14   single    1.348  0.020  1.348
 897  C14  C15   aromatic  1.396  0.020  1.396
 897  C15  C19   aromatic  1.386  0.020  1.386
 897  C19  C20   single    1.501  0.020  1.501
 897  C19  C18   aromatic  1.397  0.020  1.397
 897  C14  C16   aromatic  1.389  0.020  1.389
 897  C18  C17   aromatic  1.384  0.020  1.384
 897  C16  C17   aromatic  1.394  0.020  1.394
 897  C17  C21   single    1.501  0.020  1.501
 897  C21  O2    double    1.224  0.020  1.224
 897  C21  N2    single    1.347  0.020  1.347
 897  N2   C22   single    1.472  0.020  1.472
 897  C22  C23   single    1.523  0.020  1.523
 897  C22  C24   single    1.525  0.020  1.525
 897  N2   C6    single    1.455  0.020  1.455
 897  C6   C5    single    1.525  0.020  1.525
 897  C5   C4    single    1.518  0.020  1.518
 897  C4   O1    double    1.223  0.020  1.223
 897  C4   N1    single    1.344  0.020  1.344
 897  N1   C3    single    1.469  0.020  1.469
 897  C3   C25   single    1.528  0.020  1.528
 897  C3   C26   single    1.529  0.020  1.529
 897  C3   C2    single    1.530  0.020  1.530
 897  C8   H8C1  single    0.970  0.020  1.090
 897  C8   H8C2  single    0.970  0.020  1.090
 897  C8   H8C3  single    0.970  0.020  1.090
 897  C7   H7    single    0.970  0.020  1.090
 897  N3   H3    single    0.860  0.020  1.020
 897  C1   H1C1  single    0.970  0.020  1.090
 897  C1   H1C2  single    0.970  0.020  1.090
 897  C10  H10   single    0.930  0.020  1.080
 897  C13  H13   single    0.930  0.020  1.080
 897  C11  H11   single    0.930  0.020  1.080
 897  C12  H12   single    0.930  0.020  1.080
 897  C15  H15   single    0.930  0.020  1.080
 897  C16  H16   single    0.930  0.020  1.080
 897  C20  H201  single    0.970  0.020  1.090
 897  C20  H202  single    0.970  0.020  1.090
 897  C20  H203  single    0.970  0.020  1.090
 897  C18  H18   single    0.930  0.020  1.080
 897  C22  H22   single    0.970  0.020  1.090
 897  C6   H6C1  single    0.970  0.020  1.090
 897  C6   H6C2  single    0.970  0.020  1.090
 897  C23  H231  single    0.970  0.020  1.090
 897  C23  H232  single    0.970  0.020  1.090
 897  C23  H233  single    0.970  0.020  1.090
 897  C24  H241  single    0.970  0.020  1.090
 897  C24  H242  single    0.970  0.020  1.090
 897  C24  H243  single    0.970  0.020  1.090
 897  C5   H5C1  single    0.970  0.020  1.090
 897  C5   H5C2  single    0.970  0.020  1.090
 897  N1   H1    single    0.860  0.020  1.020
 897  C25  H251  single    0.970  0.020  1.090
 897  C25  H252  single    0.970  0.020  1.090
 897  C25  H253  single    0.970  0.020  1.090
 897  C26  H261  single    0.970  0.020  1.090
 897  C26  H262  single    0.970  0.020  1.090
 897  C26  H263  single    0.970  0.020  1.090
 897  C2   H2C1  single    0.970  0.020  1.090
 897  C8   C7    single    1.526  0.020  1.526
 897  C7   N3    single    1.447  0.020  1.447
 897  C2   H2C2  single    0.970  0.020  1.090
 897  C2   H2C3  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
 897  H8C3  C8   H8C2  107.79  3.000
 897  H8C3  C8   H8C1  107.73  3.000
 897  H8C2  C8   H8C1  108.21  3.000
 897  H8C3  C8   C7    111.30  3.000
 897  H8C2  C8   C7    110.94  3.000
 897  H8C1  C8   C7    110.73  3.000
 897  H7    C7   C1    107.97  3.000
 897  H7    C7   N3    109.02  3.000
 897  C1    C7   N3    109.06  3.000
 897  N3    C7   C8    112.63  3.000
 897  H7    C7   C8    108.81  3.000
 897  C1    C7   C8    109.24  3.000
 897  H3    N3   C9    116.68  3.000
 897  H3    N3   C7    117.96  3.000
 897  C9    N3   C7    125.36  3.000
 897  C13   C9   C10   116.22  3.000
 897  C13   C9   N3    123.46  3.000
 897  C10   C9   N3    120.32  3.000
 897  H10   C10  C11   119.90  3.000
 897  H10   C10  C9    120.66  3.000
 897  C11   C10  C9    119.44  3.000
 897  H11   C11  N4    116.42  3.000
 897  H11   C11  C10   119.01  3.000
 897  N4    C11  C10   124.56  3.000
 897  C12   N4   C11   115.82  3.000
 897  H12   C12  C13   118.64  3.000
 897  H12   C12  N4    116.34  3.000
 897  C13   C12  N4    125.03  3.000
 897  H13   C13  C12   119.05  3.000
 897  H13   C13  C9    122.02  3.000
 897  C12   C13  C9    118.93  3.000
 897  H1C2  C1   H1C1  107.53  3.000
 897  H1C2  C1   O3    110.69  3.000
 897  H1C1  C1   O3    111.13  3.000
 897  H1C2  C1   C7    109.53  3.000
 897  H1C1  C1   C7    109.24  3.000
 897  O3    C1   C7    108.69  3.000
 897  C14   O3   C1    118.82  3.000
 897  C16   C14  C15   119.94  3.000
 897  C16   C14  O3    123.92  3.000
 897  C15   C14  O3    116.15  3.000
 897  H15   C15  C19   120.15  3.000
 897  H15   C15  C14   118.97  3.000
 897  C19   C15  C14   120.87  3.000
 897  C18   C19  C20   120.24  3.000
 897  C18   C19  C15   118.99  3.000
 897  C20   C19  C15   120.77  3.000
 897  H203  C20  H202  108.12  3.000
 897  H203  C20  H201  107.63  3.000
 897  H202  C20  H201  107.07  3.000
 897  H203  C20  C19   111.72  3.000
 897  H202  C20  C19   111.34  3.000
 897  H201  C20  C19   110.77  3.000
 897  H18   C18  C17   120.03  3.000
 897  H18   C18  C19   119.70  3.000
 897  C17   C18  C19   120.26  3.000
 897  H16   C16  C17   119.46  3.000
 897  H16   C16  C14   121.33  3.000
 897  C17   C16  C14   119.21  3.000
 897  C21   C17  C16   120.62  3.000
 897  C21   C17  C18   118.59  3.000
 897  C16   C17  C18   120.71  3.000
 897  N2    C21  O2    123.47  3.000
 897  N2    C21  C17   117.86  3.000
 897  O2    C21  C17   118.68  3.000
 897  C6    N2   C22   115.46  3.000
 897  C6    N2   C21   123.29  3.000
 897  C22   N2   C21   120.88  3.000
 897  H22   C22  C24   106.45  3.000
 897  H22   C22  C23   106.53  3.000
 897  C24   C22  C23   112.91  3.000
 897  H22   C22  N2    104.41  3.000
 897  C24   C22  N2    112.70  3.000
 897  C23   C22  N2    113.03  3.000
 897  H233  C23  H232  108.58  3.000
 897  H233  C23  H231  107.67  3.000
 897  H232  C23  H231  107.94  3.000
 897  H233  C23  C22   110.92  3.000
 897  H232  C23  C22   112.32  3.000
 897  H231  C23  C22   109.26  3.000
 897  H243  C24  H242  108.13  3.000
 897  H243  C24  H241  108.58  3.000
 897  H242  C24  H241  107.64  3.000
 897  H243  C24  C22   112.06  3.000
 897  H242  C24  C22   109.32  3.000
 897  H241  C24  C22   110.98  3.000
 897  H6C2  C6   H6C1  106.17  3.000
 897  H6C2  C6   C5    109.96  3.000
 897  H6C1  C6   C5    110.46  3.000
 897  H6C2  C6   N2    108.01  3.000
 897  H6C1  C6   N2    109.77  3.000
 897  C5    C6   N2    112.26  3.000
 897  H5C2  C5   H5C1  105.40  3.000
 897  H5C2  C5   C4    107.73  3.000
 897  H5C1  C5   C4    110.35  3.000
 897  H5C2  C5   C6    110.41  3.000
 897  H5C1  C5   C6    110.39  3.000
 897  C4    C5   C6    112.31  3.000
 897  N1    C4   O1    124.24  3.000
 897  N1    C4   C5    114.32  3.000
 897  O1    C4   C5    121.44  3.000
 897  H1    N1   C3    116.35  3.000
 897  H1    N1   C4    116.47  3.000
 897  C3    N1   C4    126.58  3.000
 897  C2    C3   C26   110.73  3.000
 897  C2    C3   C25   108.94  3.000
 897  C26   C3   C25   109.11  3.000
 897  C2    C3   N1    110.96  3.000
 897  C26   C3   N1    110.64  3.000
 897  C25   C3   N1    106.34  3.000
 897  H253  C25  H252  107.87  3.000
 897  H253  C25  H251  108.20  3.000
 897  H252  C25  H251  107.48  3.000
 897  H253  C25  C3    111.49  3.000
 897  H252  C25  C3    110.11  3.000
 897  H251  C25  C3    111.53  3.000
 897  H263  C26  H262  107.51  3.000
 897  H263  C26  H261  108.16  3.000
 897  H262  C26  H261  108.49  3.000
 897  H263  C26  C3    110.04  3.000
 897  H262  C26  C3    110.51  3.000
 897  H261  C26  C3    111.99  3.000
 897  H2C3  C2   H2C2  107.84  3.000
 897  H2C3  C2   H2C1  108.47  3.000
 897  H2C2  C2   H2C1  107.89  3.000
 897  H2C3  C2   C3    111.94  3.000
 897  H2C2  C2   C3    109.88  3.000
 897  H2C1  C2   C3    110.70  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
 897  CONST_01  N4    C11  C10  C9      0.00   0.0  0
 897  CONST_02  N4    C12  C13  C9      0.00   0.0  0
 897  CONST_03  C12   C13  C9   C10     0.00   0.0  0
 897  CONST_04  C12   N4   C11  C10     0.00   0.0  0
 897  CONST_05  C13   C9   C10  C11     0.00   0.0  0
 897  CONST_06  C13   C12  N4   C11     0.00   0.0  0
 897  CONST_07  C18   C19  C15  C14     0.00   0.0  0
 897  CONST_08  C18   C17  C16  C14     0.00   0.0  0
 897  CONST_09  C17   C16  C14  C15     0.00   0.0  0
 897  CONST_10  C17   C18  C19  C15     0.00   0.0  0
 897  CONST_11  C16   C14  C15  C19     0.00   0.0  0
 897  CONST_12  C16   C17  C18  C19     0.00   0.0  0
 897  CONST_13  C11   C10  C9   N3    180.00   0.0  0
 897  CONST_14  C12   C13  C9   N3    180.00   0.0  0
 897  CONST_15  C19   C15  C14  O3    180.00   0.0  0
 897  CONST_16  C17   C16  C14  O3    180.00   0.0  0
 897  CONST_17  C20   C19  C15  C14   180.00   0.0  0
 897  CONST_18  C21   C17  C16  C14   180.00   0.0  0
 897  CONST_19  C21   C17  C18  C19   180.00   0.0  0
 897  CONST_20  C17   C18  C19  C20   180.00   0.0  0
 897  CONST_21  H11   C11  C10  C9    180.00   0.0  0
 897  CONST_22  H12   C12  C13  C9    180.00   0.0  0
 897  CONST_23  H13   C13  C9   C10   180.00   0.0  0
 897  CONST_24  H10   C10  C11  N4    180.00   0.0  0
 897  CONST_25  H16   C16  C14  C15   180.00   0.0  0
 897  CONST_26  H18   C18  C19  C15   180.00   0.0  0
 897  CONST_27  H15   C15  C19  C18   180.00   0.0  0
 897  CONST_28  C10   C9   N3   C7    180.00   0.0  0
 897  CONST_29  C13   C9   N3   C7      0.00   0.0  0
 897  CONST_30  H3    N3   C9   C10     0.00   0.0  0
 897  CONST_31  C22   N2   C21  C17   180.00   0.0  0
 897  CONST_32  C6    N2   C21  C17     0.00   0.0  0
 897  CONST_33  C22   N2   C21  O2      0.00   0.0  0
 897  CONST_34  C6    N2   C21  O2    180.00   0.0  0
 897  CONST_35  C3    N1   C4   C5    180.00   0.0  0
 897  CONST_36  C3    N1   C4   O1      0.00   0.0  0
 897  CONST_37  H1    N1   C4   C5      0.00   0.0  0
 897  Var_01    C15   C14  O3   C1    172.49  30.0  2
 897  Var_02    O2    C21  C17  C18    59.50  30.0  2
 897  Var_03    H201  C20  C19  C15   106.06  30.0  2
 897  Var_04    H1C1  C1   O3   C14    67.96  30.0  2
 897  Var_05    C23   C22  N2   C21    63.21  30.0  3
 897  Var_06    C5    C6   N2   C21  -111.01  30.0  3
 897  Var_07    C4    C5   C6   N2    171.25  30.0  3
 897  Var_08    O1    C4   C5   C6     16.21  30.0  3
 897  Var_09    C25   C3   N1   C4    175.66  30.0  3
 897  Var_10    H231  C23  C22  N2    169.24  30.0  3
 897  Var_11    H241  C24  C22  N2    -50.80  30.0  3
 897  Var_12    H251  C25  C3   N1     60.89  30.0  3
 897  Var_13    H261  C26  C3   N1     61.20  30.0  3
 897  Var_14    H2C1  C2   C3   N1     57.90  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
 897  chir_01  C7  C1  C8  N3  positiv

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
 897  plan-1  N3   0.020
 897  plan-1  C9   0.020
 897  plan-1  C10  0.020
 897  plan-1  C11  0.020
 897  plan-1  N4   0.020
 897  plan-1  C12  0.020
 897  plan-1  C13  0.020
 897  plan-1  H10  0.020
 897  plan-1  H13  0.020
 897  plan-1  H11  0.020
 897  plan-1  H12  0.020
 897  plan-2  O3   0.020
 897  plan-2  C14  0.020
 897  plan-2  C15  0.020
 897  plan-2  C19  0.020
 897  plan-2  C20  0.020
 897  plan-2  C18  0.020
 897  plan-2  C16  0.020
 897  plan-2  C17  0.020
 897  plan-2  C21  0.020
 897  plan-2  H15  0.020
 897  plan-2  H16  0.020
 897  plan-2  H18  0.020
 897  plan-3  C17  0.020
 897  plan-3  C21  0.020
 897  plan-3  O2   0.020
 897  plan-3  N2   0.020
 897  plan-3  C22  0.020
 897  plan-3  C6   0.020
 897  plan-4  C5   0.020
 897  plan-4  C4   0.020
 897  plan-4  O1   0.020
 897  plan-4  N1   0.020
 897  plan-4  C3   0.020
 897  plan-4  H1   0.020
 897  plan-5  C7   0.020
 897  plan-5  N3   0.020
 897  plan-5  C9   0.020
 897  plan-5  H3   0.020

