# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:54:13 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F
#
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
 3Z1  3Z1  2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide  ligand  57  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Z1
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
 3Z1  C19  C  CH3   0  -0.509  10.3348   2.1100  -0.7882
 3Z1  N18  N  NH1   0  -0.646   9.4712   1.5100   0.1974
 3Z1  C16  C  CR6   0   0.574   8.2216   1.0864  -0.0427
 3Z1  N17  N  N     0  -0.505   7.5342   0.5711   0.9605
 3Z1  N15  N  N     0  -0.449   7.7786   1.2316  -1.3235
 3Z1  C14  C  CR16  0  -0.015   6.5704   0.8244  -1.5756
 3Z1  C13  C  CR66  0  -0.008   5.7270   0.2542  -0.5978
 3Z1  C9   C  CR16  0  -0.314   4.4169  -0.1873  -0.8609
 3Z1  C12  C  CR66  0   0.268   6.2847   0.1505   0.6966
 3Z1  C10  C  CR16  0  -0.313   5.4842  -0.4125   1.7178
 3Z1  C11  C  CR16  0  -0.245   4.2129  -0.8360   1.4376
 3Z1  C8   C  CR6   0  -0.035   3.6534  -0.7359   0.1390
 3Z1  C1   C  CR6   0  -0.023   2.2693  -1.2086  -0.1196
 3Z1  C2   C  CR6   0   0.289   1.1979  -0.3155   0.0973
 3Z1  N20  N  NH2   0  -0.859   1.4545   0.9361   0.5796
 3Z1  C6   C  CR6   0   0.069   2.0457  -2.5056  -0.5731
 3Z1  C7   C  CH3   0  -0.740   3.1920  -3.4480  -0.7948
 3Z1  C5   C  CR16  0  -0.325   0.7387  -2.9294  -0.8166
 3Z1  C4   C  CR16  0  -0.294  -0.3173  -2.0723  -0.5887
 3Z1  C3   C  CR6   0  -0.124  -0.1223  -0.7725  -0.1226
 3Z1  C21  C  C     0   0.524  -1.2822   0.1333   0.0807
 3Z1  O22  O  O     0  -0.482  -1.2198   1.3415  -0.1110
 3Z1  N23  N  NH1   0  -0.750  -2.4229  -0.4719   0.4988
 3Z1  C24  C  CR6   0   0.361  -3.6910   0.1272   0.5919
 3Z1  C29  C  CR16  0  -0.359  -4.7980  -0.6254   0.2126
 3Z1  C25  C  CR16  0  -0.264  -3.8909   1.4152   1.0716
 3Z1  C26  C  CR16  0  -0.383  -5.1693   1.9468   1.1496
 3Z1  C27  C  CR6   0   0.405  -6.2776   1.1991   0.7672
 3Z1  O30  O  O2    0  -0.465  -7.5402   1.6430   0.8137
 3Z1  C31  C  CH3   0  -0.441  -7.7877   2.9567   1.2825
 3Z1  C28  C  CR6   0  -0.300  -6.0800  -0.1099   0.3039
 3Z1  C32  C  CT    0   1.064  -7.2577  -0.9354  -0.1113
 3Z1  F34  F  F     0  -0.303  -6.8959  -2.1593  -0.5137
 3Z1  F35  F  F     0  -0.312  -8.1371  -1.1067   0.8855
 3Z1  F33  F  F     0  -0.312  -7.9299  -0.3823  -1.1305
 3Z1  H1   H  HCH3  0   0.250  11.2932   2.3082  -0.3165
 3Z1  H2   H  HCH3  0   0.235  10.5039   1.4499  -1.6391
 3Z1  H3   H  HCH3  0   0.233   9.9391   3.0543  -1.1661
 3Z1  H4   H  HNH1  0   0.397   9.8007   1.4288   1.1440
 3Z1  H5   H  HCR6  0   0.275   6.2116   0.9384  -2.5952
 3Z1  H6   H  HCR6  0   0.260   4.0193  -0.0907  -1.8654
 3Z1  H7   H  HCR6  0   0.259   5.8907  -0.5003   2.7173
 3Z1  H8   H  HCR6  0   0.260   3.6124  -1.2668   2.2298
 3Z1  H9   H  HNH2  0   0.387   2.3994   1.2721   0.4972
 3Z1  H10  H  HNH2  0   0.393   0.7530   1.6363   0.4060
 3Z1  H11  H  HCH3  0   0.251   3.6887  -3.6916   0.1468
 3Z1  H12  H  HCH3  0   0.251   2.8508  -4.3803  -1.2423
 3Z1  H13  H  HCH3  0   0.251   3.9511  -3.0177  -1.4482
 3Z1  H14  H  HCR6  0   0.248   0.5517  -3.9279  -1.1891
 3Z1  H15  H  HCR6  0   0.257  -1.3180  -2.4217  -0.8112
 3Z1  H16  H  HNH1  0   0.418  -2.3907  -1.4632   0.6763
 3Z1  H17  H  HCR6  0   0.284  -4.6410  -1.6297  -0.1590
 3Z1  H18  H  HCR6  0   0.280  -3.0595   2.0188   1.4010
 3Z1  H19  H  HCR6  0   0.295  -5.2828   2.9542   1.5247
 3Z1  H20  H  HCH3  0   0.236  -7.4565   3.0875   2.3151
 3Z1  H21  H  HCH3  0   0.236  -7.3038   3.7079   0.6543
 3Z1  H22  H  HCH3  0   0.266  -8.8639   3.0984   1.2369

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
 3Z1  C19  N18  single    1.441  0.020  1.441
 3Z1  N18  C16  single    1.341  0.020  1.341
 3Z1  C16  N15  aromatic  1.363  0.020  1.363
 3Z1  C16  N17  aromatic  1.321  0.020  1.321
 3Z1  N15  C14  aromatic  1.300  0.020  1.300
 3Z1  N17  C12  aromatic  1.345  0.020  1.345
 3Z1  C14  C13  aromatic  1.412  0.020  1.412
 3Z1  C12  C13  aromatic  1.413  0.020  1.413
 3Z1  C12  C10  aromatic  1.414  0.020  1.414
 3Z1  C13  C9   aromatic  1.407  0.020  1.407
 3Z1  C10  C11  aromatic  1.369  0.020  1.369
 3Z1  C9   C8   aromatic  1.372  0.020  1.372
 3Z1  C11  C8   aromatic  1.418  0.020  1.418
 3Z1  C8   C1   single    1.485  0.020  1.485
 3Z1  C7   C6   single    1.500  0.020  1.500
 3Z1  C1   C6   aromatic  1.392  0.020  1.392
 3Z1  C1   C2   aromatic  1.412  0.020  1.412
 3Z1  C6   C5   aromatic  1.395  0.020  1.395
 3Z1  N20  C2   single    1.366  0.020  1.366
 3Z1  C2   C3   aromatic  1.414  0.020  1.414
 3Z1  C5   C4   aromatic  1.379  0.020  1.379
 3Z1  C3   C4   aromatic  1.395  0.020  1.395
 3Z1  C3   C21  single    1.486  0.020  1.486
 3Z1  O22  C21  double    1.225  0.020  1.225
 3Z1  C21  N23  single    1.357  0.020  1.357
 3Z1  N23  C24  single    1.406  0.020  1.406
 3Z1  C24  C29  aromatic  1.391  0.020  1.391
 3Z1  C24  C25  aromatic  1.389  0.020  1.389
 3Z1  C29  C28  aromatic  1.385  0.020  1.385
 3Z1  F35  C32  single    1.340  0.020  1.340
 3Z1  C25  C26  aromatic  1.387  0.020  1.387
 3Z1  C28  C32  single    1.497  0.020  1.497
 3Z1  C28  C27  aromatic  1.403  0.020  1.403
 3Z1  C32  F34  single    1.338  0.020  1.338
 3Z1  C32  F33  single    1.340  0.020  1.340
 3Z1  C26  C27  aromatic  1.391  0.020  1.391
 3Z1  C27  O30  single    1.339  0.020  1.339
 3Z1  O30  C31  single    1.417  0.020  1.417
 3Z1  C19  H1   single    0.970  0.020  1.090
 3Z1  C19  H2   single    0.970  0.020  1.090
 3Z1  C19  H3   single    0.970  0.020  1.090
 3Z1  N18  H4   single    0.860  0.020  1.020
 3Z1  C14  H5   single    0.930  0.020  1.080
 3Z1  C9   H6   single    0.930  0.020  1.080
 3Z1  C10  H7   single    0.930  0.020  1.080
 3Z1  C11  H8   single    0.930  0.020  1.080
 3Z1  N20  H9   single    0.890  0.020  1.040
 3Z1  N20  H10  single    0.890  0.020  1.040
 3Z1  C7   H11  single    0.970  0.020  1.090
 3Z1  C7   H12  single    0.970  0.020  1.090
 3Z1  C7   H13  single    0.970  0.020  1.090
 3Z1  C5   H14  single    0.930  0.020  1.080
 3Z1  C4   H15  single    0.930  0.020  1.080
 3Z1  N23  H16  single    0.860  0.020  1.020
 3Z1  C29  H17  single    0.930  0.020  1.080
 3Z1  C25  H18  single    0.930  0.020  1.080
 3Z1  C26  H19  single    0.930  0.020  1.080
 3Z1  C31  H20  single    0.970  0.020  1.090
 3Z1  C31  H21  single    0.970  0.020  1.090
 3Z1  C31  H22  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
 3Z1  H3   C19  H2   108.05  3.000
 3Z1  H3   C19  H1   108.20  3.000
 3Z1  H2   C19  H1   108.21  3.000
 3Z1  H3   C19  N18  112.32  3.000
 3Z1  H2   C19  N18  112.00  3.000
 3Z1  H1   C19  N18  107.91  3.000
 3Z1  H4   N18  C16  116.63  3.000
 3Z1  H4   N18  C19  118.75  3.000
 3Z1  C16  N18  C19  124.57  3.000
 3Z1  N15  C16  N17  125.89  3.000
 3Z1  N17  C16  N18  118.18  3.000
 3Z1  N15  C16  N18  115.94  3.000
 3Z1  C12  N17  C16  117.17  3.000
 3Z1  C14  N15  C16  116.81  3.000
 3Z1  H5   C14  C13  119.67  3.000
 3Z1  H5   C14  N15  117.13  3.000
 3Z1  C13  C14  N15  123.21  3.000
 3Z1  C12  C13  C9   121.04  3.000
 3Z1  C9   C13  C14  123.60  3.000
 3Z1  C12  C13  C14  115.36  3.000
 3Z1  H6   C9   C8   120.43  3.000
 3Z1  H6   C9   C13  119.11  3.000
 3Z1  C8   C9   C13  120.47  3.000
 3Z1  C10  C12  C13  117.85  3.000
 3Z1  C10  C12  N17  120.57  3.000
 3Z1  C13  C12  N17  121.57  3.000
 3Z1  H7   C10  C11  120.83  3.000
 3Z1  H7   C10  C12  119.11  3.000
 3Z1  C11  C10  C12  120.06  3.000
 3Z1  H8   C11  C8   118.63  3.000
 3Z1  H8   C11  C10  119.22  3.000
 3Z1  C8   C11  C10  122.15  3.000
 3Z1  C1   C8   C11  120.32  3.000
 3Z1  C1   C8   C9   121.25  3.000
 3Z1  C11  C8   C9   118.43  3.000
 3Z1  C6   C1   C2   121.17  3.000
 3Z1  C2   C1   C8   118.63  3.000
 3Z1  C6   C1   C8   120.19  3.000
 3Z1  C3   C2   N20  121.76  3.000
 3Z1  C3   C2   C1   118.70  3.000
 3Z1  N20  C2   C1   119.44  3.000
 3Z1  H10  N20  H9   114.09  3.000
 3Z1  H10  N20  C2   116.48  3.000
 3Z1  H9   N20  C2   116.97  3.000
 3Z1  C5   C6   C7   119.94  3.000
 3Z1  C5   C6   C1   119.36  3.000
 3Z1  C7   C6   C1   120.70  3.000
 3Z1  H13  C7   H12  108.05  3.000
 3Z1  H13  C7   H11  106.75  3.000
 3Z1  H12  C7   H11  107.81  3.000
 3Z1  H13  C7   C6   111.88  3.000
 3Z1  H12  C7   C6   111.04  3.000
 3Z1  H11  C7   C6   111.10  3.000
 3Z1  H14  C5   C4   119.87  3.000
 3Z1  H14  C5   C6   120.15  3.000
 3Z1  C4   C5   C6   119.98  3.000
 3Z1  H15  C4   C3   119.90  3.000
 3Z1  H15  C4   C5   118.24  3.000
 3Z1  C3   C4   C5   121.84  3.000
 3Z1  C21  C3   C4   120.33  3.000
 3Z1  C21  C3   C2   120.70  3.000
 3Z1  C4   C3   C2   118.92  3.000
 3Z1  N23  C21  O22  122.06  3.000
 3Z1  N23  C21  C3   115.24  3.000
 3Z1  O22  C21  C3   122.70  3.000
 3Z1  H16  N23  C24  115.89  3.000
 3Z1  H16  N23  C21  117.78  3.000
 3Z1  C24  N23  C21  126.05  3.000
 3Z1  C25  C24  C29  118.77  3.000
 3Z1  C25  C24  N23  123.23  3.000
 3Z1  C29  C24  N23  117.98  3.000
 3Z1  H17  C29  C28  120.16  3.000
 3Z1  H17  C29  C24  118.70  3.000
 3Z1  C28  C29  C24  121.14  3.000
 3Z1  H18  C25  C26  118.60  3.000
 3Z1  H18  C25  C24  120.89  3.000
 3Z1  C26  C25  C24  120.51  3.000
 3Z1  H19  C26  C27  120.85  3.000
 3Z1  H19  C26  C25  118.27  3.000
 3Z1  C27  C26  C25  120.87  3.000
 3Z1  C28  C27  O30  116.98  3.000
 3Z1  O30  C27  C26  124.31  3.000
 3Z1  C28  C27  C26  118.71  3.000
 3Z1  C31  O30  C27  118.92  3.000
 3Z1  H22  C31  H21  108.97  3.000
 3Z1  H22  C31  H20  108.93  3.000
 3Z1  H21  C31  H20  109.09  3.000
 3Z1  H22  C31  O30  106.27  3.000
 3Z1  H21  C31  O30  111.72  3.000
 3Z1  H20  C31  O30  111.77  3.000
 3Z1  C32  C28  C27  119.70  3.000
 3Z1  C27  C28  C29  119.98  3.000
 3Z1  C32  C28  C29  120.32  3.000
 3Z1  F33  C32  F35  106.81  3.000
 3Z1  F33  C32  F34  106.52  3.000
 3Z1  F35  C32  F34  106.51  3.000
 3Z1  F33  C32  C28  112.20  3.000
 3Z1  F34  C32  C28  112.03  3.000
 3Z1  F35  C32  C28  112.36  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
 3Z1  CONST_01  C13  C14  N15  C16     0.00   0.0  0
 3Z1  CONST_02  C13  C12  N17  C16     0.00   0.0  0
 3Z1  CONST_03  C10  C12  N17  C16   180.00   0.0  0
 3Z1  CONST_04  C14  N15  C16  N17     0.00   0.0  0
 3Z1  CONST_05  C14  C13  C12  N17     0.00   0.0  0
 3Z1  CONST_06  C9   C13  C12  N17   180.00   0.0  0
 3Z1  CONST_07  C11  C10  C12  N17   180.00   0.0  0
 3Z1  CONST_08  C12  N17  C16  N15     0.00   0.0  0
 3Z1  CONST_09  C12  C13  C14  N15     0.00   0.0  0
 3Z1  CONST_10  C9   C13  C14  N15   180.00   0.0  0
 3Z1  CONST_11  C10  C12  C13  C14   180.00   0.0  0
 3Z1  CONST_12  C8   C9   C13  C14   180.00   0.0  0
 3Z1  CONST_13  C11  C10  C12  C13     0.00   0.0  0
 3Z1  CONST_14  C11  C8   C9   C13     0.00   0.0  0
 3Z1  CONST_15  C1   C8   C9   C13   180.00   0.0  0
 3Z1  CONST_16  C10  C12  C13  C9      0.00   0.0  0
 3Z1  CONST_17  C10  C11  C8   C9      0.00   0.0  0
 3Z1  CONST_20  C8   C9   C13  C12     0.00   0.0  0
 3Z1  CONST_21  C8   C11  C10  C12     0.00   0.0  0
 3Z1  CONST_22  C1   C8   C11  C10   180.00   0.0  0
 3Z1  CONST_25  C5   C6   C1   C8    180.00   0.0  0
 3Z1  CONST_26  C3   C2   C1   C8    180.00   0.0  0
 3Z1  CONST_27  C4   C5   C6   C1      0.00   0.0  0
 3Z1  CONST_28  C4   C3   C2   C1      0.00   0.0  0
 3Z1  CONST_29  C5   C6   C1   C2      0.00   0.0  0
 3Z1  CONST_30  C5   C4   C3   C2      0.00   0.0  0
 3Z1  CONST_31  C3   C2   C1   C6      0.00   0.0  0
 3Z1  CONST_32  C3   C4   C5   C6      0.00   0.0  0
 3Z1  CONST_33  C27  C28  C29  C24     0.00   0.0  0
 3Z1  CONST_34  C27  C26  C25  C24     0.00   0.0  0
 3Z1  CONST_35  C26  C25  C24  C29     0.00   0.0  0
 3Z1  CONST_36  C26  C27  C28  C29     0.00   0.0  0
 3Z1  CONST_37  C28  C29  C24  C25     0.00   0.0  0
 3Z1  CONST_38  C28  C27  C26  C25     0.00   0.0  0
 3Z1  CONST_39  C14  N15  C16  N18   180.00   0.0  0
 3Z1  CONST_40  C12  N17  C16  N18   180.00   0.0  0
 3Z1  CONST_41  C7   C6   C1   C8      0.00   0.0  0
 3Z1  CONST_42  N20  C2   C1   C8      0.00   0.0  0
 3Z1  CONST_43  C21  C3   C2   C1    180.00   0.0  0
 3Z1  CONST_44  C7   C6   C1   C2    180.00   0.0  0
 3Z1  CONST_45  C6   C1   C2   N20   180.00   0.0  0
 3Z1  CONST_46  C4   C3   C2   N20   180.00   0.0  0
 3Z1  CONST_47  C4   C5   C6   C7    180.00   0.0  0
 3Z1  CONST_48  C21  C3   C4   C5    180.00   0.0  0
 3Z1  CONST_49  C28  C29  C24  N23   180.00   0.0  0
 3Z1  CONST_50  C26  C25  C24  N23   180.00   0.0  0
 3Z1  CONST_51  C32  C28  C29  C24   180.00   0.0  0
 3Z1  CONST_52  O30  C27  C28  C29   180.00   0.0  0
 3Z1  CONST_53  O30  C27  C26  C25   180.00   0.0  0
 3Z1  CONST_54  C32  C28  C27  C26   180.00   0.0  0
 3Z1  CONST_55  H5   C14  N15  C16   180.00   0.0  0
 3Z1  CONST_56  H7   C10  C12  N17     0.00   0.0  0
 3Z1  CONST_57  H6   C9   C13  C14     0.00   0.0  0
 3Z1  CONST_58  H8   C11  C8   C9    180.00   0.0  0
 3Z1  CONST_59  H14  C5   C6   C1    180.00   0.0  0
 3Z1  CONST_60  H15  C4   C3   C2    180.00   0.0  0
 3Z1  CONST_61  H19  C26  C25  C24   180.00   0.0  0
 3Z1  CONST_62  H18  C25  C24  C29   180.00   0.0  0
 3Z1  CONST_63  H17  C29  C24  C25   180.00   0.0  0
 3Z1  CONST_64  C24  N23  C21  C3    180.00   0.0  0
 3Z1  CONST_65  N15  C16  N18  C19     0.00   0.0  0
 3Z1  CONST_66  N17  C16  N18  C19   180.00   0.0  0
 3Z1  CONST_69  H4   N18  C16  N17     0.00   0.0  0
 3Z1  CONST_73  C24  N23  C21  O22     0.00   0.0  0
 3Z1  Var_01    O22  C21  C3   C2     31.39  30.0  2
 3Z1  Var_02    F35  C32  C28  C29   121.48  30.0  2
 3Z1  Var_03    C28  C27  O30  C31   179.64  30.0  3
 3Z1  Var_04    H11  C7   C6   C1     65.71  30.0  2
 3Z1  Var_05    H1   C19  N18  C16  -177.49  30.0  3
 3Z1  Var_06    H20  C31  O30  C27   -61.11  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
 3Z1  plan-1  C8   0.020
 3Z1  plan-1  C1   0.020
 3Z1  plan-1  C2   0.020
 3Z1  plan-1  N20  0.020
 3Z1  plan-1  C6   0.020
 3Z1  plan-1  C7   0.020
 3Z1  plan-1  C5   0.020
 3Z1  plan-1  C4   0.020
 3Z1  plan-1  C3   0.020
 3Z1  plan-1  C21  0.020
 3Z1  plan-1  H14  0.020
 3Z1  plan-1  H15  0.020
 3Z1  plan-2  N23  0.020
 3Z1  plan-2  C24  0.020
 3Z1  plan-2  C29  0.020
 3Z1  plan-2  C25  0.020
 3Z1  plan-2  C26  0.020
 3Z1  plan-2  C27  0.020
 3Z1  plan-2  O30  0.020
 3Z1  plan-2  C28  0.020
 3Z1  plan-2  C32  0.020
 3Z1  plan-2  H17  0.020
 3Z1  plan-2  H18  0.020
 3Z1  plan-2  H19  0.020
 3Z1  plan-3  N18  0.020
 3Z1  plan-3  C16  0.020
 3Z1  plan-3  N17  0.020
 3Z1  plan-3  N15  0.020
 3Z1  plan-3  C14  0.020
 3Z1  plan-3  C13  0.020
 3Z1  plan-3  C9   0.020
 3Z1  plan-3  C12  0.020
 3Z1  plan-3  C10  0.020
 3Z1  plan-3  C11  0.020
 3Z1  plan-3  C8   0.020
 3Z1  plan-3  C1   0.020
 3Z1  plan-3  H5   0.020
 3Z1  plan-3  H6   0.020
 3Z1  plan-3  H7   0.020
 3Z1  plan-3  H8   0.020
 3Z1  plan-4  C3   0.020
 3Z1  plan-4  C21  0.020
 3Z1  plan-4  O22  0.020
 3Z1  plan-4  N23  0.020
 3Z1  plan-4  C24  0.020
 3Z1  plan-4  H16  0.020
 3Z1  plan-5  C19  0.020
 3Z1  plan-5  N18  0.020
 3Z1  plan-5  C16  0.020
 3Z1  plan-5  H4   0.020
 3Z1  plan-6  C2   0.020
 3Z1  plan-6  N20  0.020
 3Z1  plan-6  H9   0.020
 3Z1  plan-6  H10  0.020

