# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 18:52:58 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
#
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
 9ZG  9ZG  "(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate"  ligand  53  27  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9ZG
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
 9ZG  C4   C  C     0   0.560  30.9900  -4.1248   7.7224
 9ZG  C14  C  CH2   0  -0.240  33.3994  -0.9323  10.9632
 9ZG  C5   C  CH1   0  -0.194  32.3027  -3.5665   7.1462
 9ZG  C6   C  CH2   0  -0.561  32.9960  -4.6656   6.3270
 9ZG  C11  C  CR16  0  -0.237  35.3781  -2.8754   3.9803
 9ZG  C7   C  CR6   0   0.151  34.2658  -4.1878   5.6784
 9ZG  C8   C  CR16  0  -0.322  35.5110  -4.5787   6.1608
 9ZG  C9   C  CR16  0  -0.237  36.6802  -4.1252   5.5625
 9ZG  C10  C  CR16  0  -0.268  36.6169  -3.2720   4.4703
 9ZG  C12  C  CR16  0  -0.304  34.2135  -3.3319   4.5798
 9ZG  N1   N  NT    0  -0.286  28.6859  -4.6288   7.3623
 9ZG  N2   N  NH2   0  -0.794  28.7633  -6.6518   8.7312
 9ZG  C3   C  CH3   0  -0.514  29.8215  -3.6076   5.5706
 9ZG  N3   N  NT    0  -0.338  29.9019  -4.1356   6.9188
 9ZG  C1   C  CH3   0  -0.501  28.0190  -3.8429   8.3740
 9ZG  C2   C  CH2   0  -0.150  28.5458  -6.0658   7.4232
 9ZG  O1   O  O     0  -0.475  30.9794  -4.5772   8.8537
 9ZG  N4   N  NH1   0  -0.653  33.1747  -3.1443   8.2072
 9ZG  O2   O  O     0  -0.510  31.8455  -1.4147   8.8253
 9ZG  O3   O  O2    0  -0.476  33.6493  -2.0038  10.0446
 9ZG  C15  C  CR6   0   0.076  34.4866  -0.9809  11.9924
 9ZG  C16  C  CR16  0  -0.287  35.6861  -0.3072  11.7813
 9ZG  C17  C  CR16  0  -0.240  36.7066  -0.3742  12.7194
 9ZG  C18  C  CR16  0  -0.260  36.5357  -1.1181  13.8798
 9ZG  C19  C  CR16  0  -0.239  35.3422  -1.7935  14.0981
 9ZG  C20  C  CR16  0  -0.289  34.3239  -1.7247  13.1571
 9ZG  H1   H  HCH2  0   0.247  33.4078   0.0235  10.4352
 9ZG  H2   H  HCH2  0   0.247  32.4186  -1.0573  11.4263
 9ZG  H3   H  HCH1  0   0.286  32.1125  -2.7072   6.5017
 9ZG  H4   H  HCH2  0   0.285  32.3056  -5.0277   5.5626
 9ZG  H5   H  HCH2  0   0.276  33.2026  -5.5165   6.9821
 9ZG  H6   H  HCR6  0   0.253  35.3194  -2.2131   3.1260
 9ZG  H7   H  HCR6  0   0.250  35.5689  -5.2494   7.0106
 9ZG  H8   H  HCR6  0   0.254  37.6403  -4.4408   5.9502
 9ZG  H9   H  HCR6  0   0.254  37.5261  -2.9191   4.0010
 9ZG  H10  H  HCR6  0   0.255  33.2508  -3.0237   4.1862
 9ZG  H11  H  HNH2  0   0.343  28.4153  -7.6017   8.7301
 9ZG  H12  H  HNH2  0   0.344  29.7494  -6.6927   8.9472
 9ZG  H14  H  HCH3  0   0.246  29.4900  -4.3904   4.8884
 9ZG  H15  H  HCH3  0   0.249  29.1050  -2.7861   5.5313
 9ZG  H16  H  HCH3  0   0.249  30.7747  -3.2382   5.2088
 9ZG  H17  H  HCH3  0   0.231  28.0174  -2.7944   8.0741
 9ZG  H18  H  HCH3  0   0.230  26.9796  -4.1686   8.4329
 9ZG  H19  H  HCH3  0   0.212  28.4517  -3.9197   9.3739
 9ZG  H20  H  HCH2  0   0.216  29.1897  -6.4692   6.6319
 9ZG  H21  H  HCH2  0   0.225  27.5158  -6.3059   7.1427
 9ZG  H22  H  HNH1  0   0.401  33.8719  -3.7917   8.5423
 9ZG  H23  H  HCR6  0   0.253  35.8217   0.2781  10.8793
 9ZG  H24  H  HCR6  0   0.256  37.6340   0.1565  12.5464
 9ZG  H25  H  HCR6  0   0.257  37.3298  -1.1686  14.6136
 9ZG  H26  H  HCR6  0   0.256  35.2029  -2.3716  15.0025
 9ZG  H27  H  HCR6  0   0.254  33.3921  -2.2495  13.3326
 9ZG  C13  C  C     0   0.759  32.8052  -2.1315   9.0186

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
 9ZG  C11  C10  aromatic  1.390  0.020  1.390
 9ZG  C11  C12  aromatic  1.387  0.020  1.387
 9ZG  C10  C9   aromatic  1.387  0.020  1.387
 9ZG  C12  C7   aromatic  1.394  0.020  1.394
 9ZG  C9   C8   aromatic  1.390  0.020  1.390
 9ZG  C7   C8   aromatic  1.391  0.020  1.391
 9ZG  C7   C6   single    1.504  0.020  1.504
 9ZG  C3   N3   single    1.450  0.020  1.450
 9ZG  C6   C5   single    1.536  0.020  1.536
 9ZG  C5   C4   single    1.538  0.020  1.538
 9ZG  C5   N4   single    1.437  0.020  1.437
 9ZG  C2   N2   single    1.450  0.020  1.450
 9ZG  C2   N1   single    1.445  0.020  1.445
 9ZG  N3   C4   single    1.353  0.020  1.353
 9ZG  N3   N1   single    1.385  0.020  1.385
 9ZG  C4   O1   double    1.218  0.020  1.218
 9ZG  N1   C1   single    1.444  0.020  1.444
 9ZG  N4   C13  single    1.349  0.020  1.349
 9ZG  O2   C13  double    1.213  0.020  1.213
 9ZG  C13  O3   single    1.335  0.020  1.335
 9ZG  O3   C14  single    1.433  0.020  1.433
 9ZG  C14  C15  single    1.498  0.020  1.498
 9ZG  C16  C15  aromatic  1.392  0.020  1.392
 9ZG  C16  C17  aromatic  1.388  0.020  1.388
 9ZG  C15  C20  aromatic  1.392  0.020  1.392
 9ZG  C17  C18  aromatic  1.389  0.020  1.389
 9ZG  C20  C19  aromatic  1.388  0.020  1.388
 9ZG  C18  C19  aromatic  1.389  0.020  1.389
 9ZG  C14  H1   single    0.970  0.020  1.090
 9ZG  C14  H2   single    0.970  0.020  1.090
 9ZG  C5   H3   single    0.970  0.020  1.090
 9ZG  C6   H4   single    0.970  0.020  1.090
 9ZG  C6   H5   single    0.970  0.020  1.090
 9ZG  C11  H6   single    0.930  0.020  1.080
 9ZG  C8   H7   single    0.930  0.020  1.080
 9ZG  C9   H8   single    0.930  0.020  1.080
 9ZG  C10  H9   single    0.930  0.020  1.080
 9ZG  C12  H10  single    0.930  0.020  1.080
 9ZG  N2   H11  single    0.890  0.020  1.040
 9ZG  N2   H12  single    0.890  0.020  1.040
 9ZG  C3   H14  single    0.970  0.020  1.090
 9ZG  C3   H15  single    0.970  0.020  1.090
 9ZG  C3   H16  single    0.970  0.020  1.090
 9ZG  C1   H17  single    0.970  0.020  1.090
 9ZG  C1   H18  single    0.970  0.020  1.090
 9ZG  C1   H19  single    0.970  0.020  1.090
 9ZG  C2   H20  single    0.970  0.020  1.090
 9ZG  C2   H21  single    0.970  0.020  1.090
 9ZG  N4   H22  single    0.890  0.020  1.040
 9ZG  C16  H23  single    0.930  0.020  1.080
 9ZG  C17  H24  single    0.930  0.020  1.080
 9ZG  C18  H25  single    0.930  0.020  1.080
 9ZG  C19  H26  single    0.930  0.020  1.080
 9ZG  C20  H27  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
 9ZG  O1   C4   N3   122.79  3.000
 9ZG  O1   C4   C5   119.34  3.000
 9ZG  N3   C4   C5   117.82  3.000
 9ZG  H2   C14  H1   108.19  3.000
 9ZG  H2   C14  C15  110.91  3.000
 9ZG  H1   C14  C15  110.80  3.000
 9ZG  H2   C14  O3   110.06  3.000
 9ZG  H1   C14  O3   110.07  3.000
 9ZG  C15  C14  O3   106.83  3.000
 9ZG  H3   C5   N4   108.09  3.000
 9ZG  H3   C5   C6   109.10  3.000
 9ZG  N4   C5   C6   109.28  3.000
 9ZG  H3   C5   C4   111.00  3.000
 9ZG  N4   C5   C4   110.36  3.000
 9ZG  C6   C5   C4   108.98  3.000
 9ZG  H5   C6   H4   106.31  3.000
 9ZG  H5   C6   C7   110.25  3.000
 9ZG  H4   C6   C7   109.71  3.000
 9ZG  H5   C6   C5   108.81  3.000
 9ZG  H4   C6   C5   108.98  3.000
 9ZG  C7   C6   C5   112.57  3.000
 9ZG  H6   C11  C12  119.80  3.000
 9ZG  H6   C11  C10  120.07  3.000
 9ZG  C12  C11  C10  120.14  3.000
 9ZG  C12  C7   C8   118.65  3.000
 9ZG  C8   C7   C6   121.12  3.000
 9ZG  C12  C7   C6   120.23  3.000
 9ZG  H7   C8   C9   119.64  3.000
 9ZG  H7   C8   C7   119.56  3.000
 9ZG  C9   C8   C7   120.80  3.000
 9ZG  H8   C9   C10  120.12  3.000
 9ZG  H8   C9   C8   119.80  3.000
 9ZG  C10  C9   C8   120.09  3.000
 9ZG  H9   C10  C9   120.23  3.000
 9ZG  H9   C10  C11  120.19  3.000
 9ZG  C9   C10  C11  119.58  3.000
 9ZG  H10  C12  C7   119.59  3.000
 9ZG  H10  C12  C11  119.66  3.000
 9ZG  C7   C12  C11  120.75  3.000
 9ZG  C2   N1   C1   117.83  3.000
 9ZG  C1   N1   N3   115.84  3.000
 9ZG  C2   N1   N3   116.92  3.000
 9ZG  H12  N2   H11  107.33  3.000
 9ZG  H12  N2   C2   110.84  3.000
 9ZG  H11  N2   C2   109.08  3.000
 9ZG  H16  C3   H15  107.99  3.000
 9ZG  H16  C3   H14  107.65  3.000
 9ZG  H15  C3   H14  108.58  3.000
 9ZG  H16  C3   N3   112.67  3.000
 9ZG  H15  C3   N3   110.13  3.000
 9ZG  H14  C3   N3   109.71  3.000
 9ZG  C3   N3   N1   112.25  3.000
 9ZG  N1   N3   C4   121.25  3.000
 9ZG  C3   N3   C4   126.44  3.000
 9ZG  H19  C1   H18  107.88  3.000
 9ZG  H19  C1   H17  108.66  3.000
 9ZG  H18  C1   H17  107.48  3.000
 9ZG  H19  C1   N1   114.85  3.000
 9ZG  H18  C1   N1   108.38  3.000
 9ZG  H17  C1   N1   109.35  3.000
 9ZG  H21  C2   H20  106.67  3.000
 9ZG  H21  C2   N2   106.49  3.000
 9ZG  H20  C2   N2   114.46  3.000
 9ZG  H21  C2   N1   107.37  3.000
 9ZG  H20  C2   N1   106.16  3.000
 9ZG  N2   C2   N1   115.18  3.000
 9ZG  H22  N4   C13  118.12  3.000
 9ZG  H22  N4   C5   118.43  3.000
 9ZG  C13  N4   C5   119.90  3.000
 9ZG  C13  O3   C14  116.99  3.000
 9ZG  C20  C15  C16  119.11  3.000
 9ZG  C20  C15  C14  120.50  3.000
 9ZG  C16  C15  C14  120.37  3.000
 9ZG  H23  C16  C17  119.78  3.000
 9ZG  H23  C16  C15  119.70  3.000
 9ZG  C17  C16  C15  120.52  3.000
 9ZG  H24  C17  C18  120.11  3.000
 9ZG  H24  C17  C16  119.89  3.000
 9ZG  C18  C17  C16  120.00  3.000
 9ZG  H25  C18  C19  120.08  3.000
 9ZG  H25  C18  C17  120.07  3.000
 9ZG  C19  C18  C17  119.85  3.000
 9ZG  H26  C19  C20  119.90  3.000
 9ZG  H26  C19  C18  120.12  3.000
 9ZG  C20  C19  C18  119.98  3.000
 9ZG  H27  C20  C19  119.80  3.000
 9ZG  H27  C20  C15  119.66  3.000
 9ZG  C19  C20  C15  120.54  3.000
 9ZG  O3   C13  O2   124.48  3.000
 9ZG  O3   C13  N4   111.15  3.000
 9ZG  O2   C13  N4   124.35  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
 9ZG  CONST_01  C8   C9   C10  C11     0.00   0.0  0
 9ZG  CONST_02  C8   C7   C12  C11     0.00   0.0  0
 9ZG  CONST_03  C10  C11  C12  C7      0.00   0.0  0
 9ZG  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 9ZG  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 9ZG  CONST_06  C12  C7   C8   C9      0.00   0.0  0
 9ZG  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 9ZG  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 9ZG  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 9ZG  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 9ZG  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 9ZG  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 9ZG  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 9ZG  CONST_14  C19  C20  C15  C14   180.00   0.0  0
 9ZG  CONST_15  C11  C12  C7   C6    180.00   0.0  0
 9ZG  CONST_16  C9   C8   C7   C6    180.00   0.0  0
 9ZG  CONST_17  H8   C9   C10  C11   180.00   0.0  0
 9ZG  CONST_18  H6   C11  C12  C7    180.00   0.0  0
 9ZG  CONST_19  H8   C9   C8   C7    180.00   0.0  0
 9ZG  CONST_20  H9   C10  C9   C8    180.00   0.0  0
 9ZG  CONST_21  H10  C12  C7   C8    180.00   0.0  0
 9ZG  CONST_22  H6   C11  C10  C9    180.00   0.0  0
 9ZG  CONST_23  H10  C12  C11  C10   180.00   0.0  0
 9ZG  CONST_24  H7   C8   C9   C10   180.00   0.0  0
 9ZG  CONST_25  H9   C10  C11  C12   180.00   0.0  0
 9ZG  CONST_26  H7   C8   C7   C12   180.00   0.0  0
 9ZG  CONST_27  H24  C17  C16  C15   180.00   0.0  0
 9ZG  CONST_28  H26  C19  C20  C15   180.00   0.0  0
 9ZG  CONST_29  H27  C20  C15  C16   180.00   0.0  0
 9ZG  CONST_30  H25  C18  C17  C16   180.00   0.0  0
 9ZG  CONST_31  H26  C19  C18  C17   180.00   0.0  0
 9ZG  CONST_32  H23  C16  C17  C18   180.00   0.0  0
 9ZG  CONST_33  H27  C20  C19  C18   180.00   0.0  0
 9ZG  CONST_34  H24  C17  C18  C19   180.00   0.0  0
 9ZG  CONST_35  H23  C16  C15  C20   180.00   0.0  0
 9ZG  CONST_36  H25  C18  C19  C20   180.00   0.0  0
 9ZG  CONST_37  C3   N3   C4   C5      0.00   0.0  0
 9ZG  CONST_38  N1   N3   C4   C5    180.00   0.0  0
 9ZG  CONST_39  O1   C4   N3   N1      0.00   0.0  0
 9ZG  CONST_40  O1   C4   N3   C3    180.00   0.0  0
 9ZG  Var_01    C12  C7   C6   C5    -73.31  30.0  2
 9ZG  Var_02    C8   C7   C6   C5    106.28  30.0  2
 9ZG  Var_03    C16  C15  C14  O3     87.78  30.0  2
 9ZG  Var_04    C20  C15  C14  O3    -90.71  30.0  2
 9ZG  Var_05    H4   C6   C7   C8   -132.18  30.0  2
 9ZG  Var_06    H5   C6   C7   C8    -15.43  30.0  2
 9ZG  Var_07    H4   C6   C7   C12    48.23  30.0  2
 9ZG  Var_08    H5   C6   C7   C12   164.98  30.0  2
 9ZG  Var_09    H1   C14  C15  C16   -32.11  30.0  2
 9ZG  Var_10    H2   C14  C15  C16  -152.28  30.0  2
 9ZG  Var_11    H1   C14  C15  C20   149.40  30.0  2
 9ZG  Var_12    H2   C14  C15  C20    29.23  30.0  2
 9ZG  Var_13    C15  C14  O3   C13  -178.73  30.0  3
 9ZG  Var_14    C2   N1   N3   C4    -76.80  30.0  2
 9ZG  Var_15    C1   N1   N3   C4     69.04  30.0  2
 9ZG  Var_16    N4   C13  O3   C14   177.92  30.0  2
 9ZG  Var_17    O2   C13  O3   C14    -0.74  30.0  2
 9ZG  Var_18    O2   C13  N4   C5     -9.81  30.0  2
 9ZG  Var_19    O3   C13  N4   C5    171.53  30.0  2
 9ZG  Var_20    N3   N1   C2   N2     97.73  30.0  3
 9ZG  Var_21    C1   N1   C2   N2    -47.43  30.0  3
 9ZG  Var_22    C2   N1   N3   C3    105.79  30.0  2
 9ZG  Var_23    C1   N1   N3   C3   -108.37  30.0  2
 9ZG  Var_24    H14  C3   N3   C4    123.85  30.0  3
 9ZG  Var_25    H15  C3   N3   C4   -116.70  30.0  3
 9ZG  Var_26    H16  C3   N3   C4      3.94  30.0  3
 9ZG  Var_27    H1   C14  O3   C13   -58.38  30.0  3
 9ZG  Var_28    H2   C14  O3   C13    60.78  30.0  3
 9ZG  Var_29    H11  N2   C2   N1    165.48  30.0  3
 9ZG  Var_30    H12  N2   C2   N1    -76.56  30.0  3
 9ZG  Var_31    H14  C3   N3   N1    -58.90  30.0  3
 9ZG  Var_32    H15  C3   N3   N1     60.55  30.0  3
 9ZG  Var_33    H16  C3   N3   N1   -178.81  30.0  3
 9ZG  Var_34    H20  C2   N1   N3    -30.06  30.0  1
 9ZG  Var_35    H21  C2   N1   N3   -143.87  30.0  1
 9ZG  Var_36    H17  C1   N1   N3     47.53  30.0  3
 9ZG  Var_37    H18  C1   N1   N3    164.41  30.0  3
 9ZG  Var_38    H19  C1   N1   N3    -74.90  30.0  3
 9ZG  Var_39    H20  C2   N1   C1   -175.21  30.0  1
 9ZG  Var_40    H21  C2   N1   C1     70.98  30.0  1
 9ZG  Var_41    H17  C1   N1   C2   -166.95  30.0  3
 9ZG  Var_42    H18  C1   N1   C2    -50.07  30.0  3
 9ZG  Var_43    H19  C1   N1   C2     70.62  30.0  3
 9ZG  Var_44    H22  N4   C13  O2   -168.22  30.0  1
 9ZG  Var_45    H22  N4   C13  O3     13.11  30.0  1

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
 9ZG  chir_01  C5  C6  C4  N4  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
 9ZG  plan-1  C6   0.020
 9ZG  plan-1  C11  0.020
 9ZG  plan-1  C7   0.020
 9ZG  plan-1  C8   0.020
 9ZG  plan-1  C9   0.020
 9ZG  plan-1  C10  0.020
 9ZG  plan-1  C12  0.020
 9ZG  plan-1  H6   0.020
 9ZG  plan-1  H7   0.020
 9ZG  plan-1  H8   0.020
 9ZG  plan-1  H9   0.020
 9ZG  plan-1  H10  0.020
 9ZG  plan-2  C14  0.020
 9ZG  plan-2  C15  0.020
 9ZG  plan-2  C16  0.020
 9ZG  plan-2  C17  0.020
 9ZG  plan-2  C18  0.020
 9ZG  plan-2  C19  0.020
 9ZG  plan-2  C20  0.020
 9ZG  plan-2  H23  0.020
 9ZG  plan-2  H24  0.020
 9ZG  plan-2  H25  0.020
 9ZG  plan-2  H26  0.020
 9ZG  plan-2  H27  0.020
 9ZG  plan-3  C4   0.020
 9ZG  plan-3  C5   0.020
 9ZG  plan-3  N1   0.020
 9ZG  plan-3  C3   0.020
 9ZG  plan-3  N3   0.020
 9ZG  plan-3  O1   0.020
 9ZG  plan-4  N4   0.020
 9ZG  plan-4  O2   0.020
 9ZG  plan-4  O3   0.020
 9ZG  plan-4  C13  0.020

