# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:50:25 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: ~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
#
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
 3IF  3IF  "N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide"  ligand  56  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3IF
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
 3IF  N1   N  NR15  0  -0.621   3.0844   3.9465  -10.1489
 3IF  N3   N  N     0  -0.315   4.9532   4.8465  -10.7821
 3IF  C4   C  CR16  0  -0.313   3.8161   0.3059  -10.2570
 3IF  C5   C  CR16  0  -0.237   3.8470  -0.6717   -9.2693
 3IF  C6   C  CR16  0  -0.265   4.8012  -0.6149   -8.2643
 3IF  C7   C  CH2   0  -0.621   4.7007   2.4196  -11.3123
 3IF  C8   C  CR5   0   0.448   4.2645   3.7313  -10.7641
 3IF  C10  C  C     0   0.509   1.9742   5.8958   -9.0811
 3IF  C13  C  CR6   0   0.324  -0.4203   9.1576   -6.1730
 3IF  C15  C  C     0   0.563   1.2503   9.4177   -8.6266
 3IF  C17  C  CR16  0  -0.330  -1.3887   8.7403   -5.2727
 3IF  C20  C  CR16  0  -0.345  -2.1386   9.9441   -7.6599
 3IF  C22  C  CSP   0   0.098  -5.6671   9.8784   -7.3151
 3IF  C24  C  CH2   0  -0.476  -7.5916   9.5272   -8.9402
 3IF  C1   C  CR16  0  -0.238   5.7256   0.4232   -8.2514
 3IF  C11  C  CH1   0  -0.289   1.2330   7.9915   -8.0824
 3IF  C12  C  CH2   0  -0.145   1.5688   7.9856   -6.5824
 3IF  C14  C  CR6   0   0.272  -0.7931   9.7598   -7.3780
 3IF  C18  C  CR16  0  -0.293  -2.7290   8.9400   -5.5510
 3IF  C19  C  CR6   0  -0.106  -3.1181   9.5421   -6.7505
 3IF  C2   C  CR16  0  -0.278   5.6930   1.3969   -9.2381
 3IF  C23  C  CH1   0  -0.475  -7.0556  10.0505   -7.6299
 3IF  C25  C  CH2   0  -0.476  -7.9678   8.8490   -7.6692
 3IF  C3   C  CR6   0   0.113   4.7377   1.3463  -10.2512
 3IF  C9   C  CR5   0   0.320   3.0950   5.2491   -9.7982
 3IF  N2   N  N     0  -0.315   4.2148   5.7981  -10.1762
 3IF  N4   N  NH1   0  -0.649   2.1834   7.1886   -8.7961
 3IF  N5   N  NT    0  -0.545   0.2016  10.2004   -8.2755
 3IF  O1   O  O     0  -0.460   0.9739   5.2601   -8.7952
 3IF  O2   O  O2    0  -0.482   0.8976   9.0176   -5.8794
 3IF  H1   H  HNR5  0   0.438   2.3447   3.2789   -9.9769
 3IF  H2   H  HCR6  0   0.254   3.0679   0.2558  -11.0385
 3IF  H3   H  HCR6  0   0.256   3.1244  -1.4773   -9.2875
 3IF  H4   H  HCR6  0   0.256   4.8274  -1.3754   -7.4949
 3IF  H5   H  HCH2  0   0.293   4.0301   2.1225  -12.1222
 3IF  H6   H  HCH2  0   0.292   5.6889   2.5612  -11.7516
 3IF  H7   H  HCR6  0   0.278  -1.0846   8.2770   -4.3429
 3IF  H8   H  HCR6  0   0.280  -2.4344  10.4007   -8.5958
 3IF  H10  H  HCH2  0   0.261  -6.8930   9.0285   -9.5984
 3IF  H11  H  HCR6  0   0.256   6.4747   0.4731   -7.4716
 3IF  H12  H  HCH1  0   0.314   0.2412   7.5607   -8.2409
 3IF  H13  H  HCH2  0   0.252   1.3259   7.0031   -6.1638
 3IF  H14  H  HCH2  0   0.257   2.6348   8.1677   -6.4470
 3IF  H18  H  HCR6  0   0.265  -3.4806   8.6227   -4.8411
 3IF  H19  H  HCR6  0   0.253   6.4171   2.2036   -9.2230
 3IF  H20  H  HCH1  0   0.291  -7.4952  10.9733   -7.2667
 3IF  H21  H  HCH2  0   0.265  -8.9710   8.9850   -7.2872
 3IF  H22  H  HCH2  0   0.260  -7.5288   7.8838   -7.4545
 3IF  H23  H  HNH1  0   0.413   3.0544   7.6175   -9.0785
 3IF  O3   O  O     0  -0.454   2.1491   9.8157   -9.3423
 3IF  C21  C  CSP   0   0.149  -4.4982   9.7317   -7.0539
 3IF  C16  C  CH3   0  -0.541   0.1645  11.5653   -8.7872
 3IF  H9   H  HCH2  0   0.265  -8.3334  10.1337   -9.4425
 3IF  H15  H  HCH3  0   0.261  -0.7030  12.0742   -8.3786
 3IF  H16  H  HCH3  0   0.259   1.0557  12.1131   -8.4845
 3IF  H17  H  HCH3  0   0.254   0.0954  11.5791   -9.8742

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
 3IF  C7   C8   single    1.487  0.020  1.487
 3IF  C7   C3   single    1.510  0.020  1.510
 3IF  N3   C8   aromatic  1.311  0.020  1.311
 3IF  N3   N2   aromatic  1.348  0.020  1.348
 3IF  C8   N1   aromatic  1.348  0.020  1.348
 3IF  C3   C4   aromatic  1.390  0.020  1.390
 3IF  C3   C2   aromatic  1.393  0.020  1.393
 3IF  N2   C9   aromatic  1.303  0.020  1.303
 3IF  C4   C5   aromatic  1.390  0.020  1.390
 3IF  N1   C9   aromatic  1.349  0.020  1.349
 3IF  C9   C10  single    1.479  0.020  1.479
 3IF  C2   C1   aromatic  1.387  0.020  1.387
 3IF  C5   C6   aromatic  1.387  0.020  1.387
 3IF  O3   C15  double    1.216  0.020  1.216
 3IF  C24  C23  single    1.509  0.020  1.509
 3IF  C24  C25  single    1.489  0.020  1.489
 3IF  C10  N4   single    1.340  0.020  1.340
 3IF  C10  O1   double    1.219  0.020  1.219
 3IF  C16  N5   single    1.458  0.020  1.458
 3IF  N4   C11  single    1.434  0.020  1.434
 3IF  C1   C6   aromatic  1.390  0.020  1.390
 3IF  C15  N5   single    1.355  0.020  1.355
 3IF  C15  C11  single    1.527  0.020  1.527
 3IF  C23  C25  single    1.509  0.020  1.509
 3IF  C23  C22  single    1.434  0.020  1.434
 3IF  N5   C14  single    1.410  0.020  1.410
 3IF  C11  C12  single    1.537  0.020  1.537
 3IF  C22  C21  triple    1.207  0.020  1.207
 3IF  C20  C14  aromatic  1.387  0.020  1.387
 3IF  C20  C19  aromatic  1.396  0.020  1.396
 3IF  C21  C19  single    1.426  0.020  1.426
 3IF  C14  C13  aromatic  1.398  0.020  1.398
 3IF  C19  C18  aromatic  1.397  0.020  1.397
 3IF  C12  O2   single    1.418  0.020  1.418
 3IF  C13  O2   single    1.357  0.020  1.357
 3IF  C13  C17  aromatic  1.387  0.020  1.387
 3IF  C18  C17  aromatic  1.383  0.020  1.383
 3IF  N1   H1   single    0.860  0.020  1.020
 3IF  C4   H2   single    0.930  0.020  1.080
 3IF  C5   H3   single    0.930  0.020  1.080
 3IF  C6   H4   single    0.930  0.020  1.080
 3IF  C7   H5   single    0.970  0.020  1.090
 3IF  C7   H6   single    0.970  0.020  1.090
 3IF  C17  H7   single    0.930  0.020  1.080
 3IF  C20  H8   single    0.930  0.020  1.080
 3IF  C24  H9   single    0.970  0.020  1.090
 3IF  C24  H10  single    0.970  0.020  1.090
 3IF  C1   H11  single    0.930  0.020  1.080
 3IF  C11  H12  single    0.970  0.020  1.090
 3IF  C12  H13  single    0.970  0.020  1.090
 3IF  C12  H14  single    0.970  0.020  1.090
 3IF  C16  H15  single    0.970  0.020  1.090
 3IF  C16  H16  single    0.970  0.020  1.090
 3IF  C16  H17  single    0.970  0.020  1.090
 3IF  C18  H18  single    0.930  0.020  1.080
 3IF  C2   H19  single    0.930  0.020  1.080
 3IF  C23  H20  single    0.970  0.020  1.090
 3IF  C25  H21  single    0.970  0.020  1.090
 3IF  C25  H22  single    0.970  0.020  1.090
 3IF  N4   H23  single    0.860  0.020  1.020

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
 3IF  H1   N1   C9   126.80  3.000
 3IF  H1   N1   C8   127.77  3.000
 3IF  C9   N1   C8   105.42  3.000
 3IF  N2   N3   C8   107.85  3.000
 3IF  H2   C4   C3   119.71  3.000
 3IF  H2   C4   C5   119.70  3.000
 3IF  C3   C4   C5   120.58  3.000
 3IF  H3   C5   C6   120.12  3.000
 3IF  H3   C5   C4   119.79  3.000
 3IF  C6   C5   C4   120.09  3.000
 3IF  H4   C6   C1   120.14  3.000
 3IF  H4   C6   C5   120.20  3.000
 3IF  C1   C6   C5   119.66  3.000
 3IF  H6   C7   H5   107.03  3.000
 3IF  H6   C7   C3   110.68  3.000
 3IF  H5   C7   C3   110.04  3.000
 3IF  H6   C7   C8   107.44  3.000
 3IF  H5   C7   C8   109.46  3.000
 3IF  C3   C7   C8   112.03  3.000
 3IF  C7   C8   N3   126.24  3.000
 3IF  N3   C8   N1   109.29  3.000
 3IF  C7   C8   N1   124.46  3.000
 3IF  O1   C10  N4   125.53  3.000
 3IF  O1   C10  C9   120.49  3.000
 3IF  N4   C10  C9   113.98  3.000
 3IF  O2   C13  C14  119.33  3.000
 3IF  O2   C13  C17  120.44  3.000
 3IF  C14  C13  C17  120.21  3.000
 3IF  O3   C15  N5   122.38  3.000
 3IF  N5   C15  C11  116.01  3.000
 3IF  O3   C15  C11  121.60  3.000
 3IF  H7   C17  C18  120.45  3.000
 3IF  H7   C17  C13  119.37  3.000
 3IF  C18  C17  C13  120.17  3.000
 3IF  H8   C20  C19  119.54  3.000
 3IF  H8   C20  C14  119.79  3.000
 3IF  C19  C20  C14  120.67  3.000
 3IF  C23  C22  C21  180.00  3.000
 3IF  H10  C24  H9   114.76  3.000
 3IF  H10  C24  C25  118.20  3.000
 3IF  H9   C24  C25  118.59  3.000
 3IF  H10  C24  C23  117.31  3.000
 3IF  H9   C24  C23  116.88  3.000
 3IF  C25  C24  C23   60.43  3.000
 3IF  H11  C1   C2   119.76  3.000
 3IF  H11  C1   C6   120.09  3.000
 3IF  C2   C1   C6   120.15  3.000
 3IF  H12  C11  N4   107.97  3.000
 3IF  H12  C11  C12  109.77  3.000
 3IF  N4   C11  C12  109.79  3.000
 3IF  H12  C11  C15  109.08  3.000
 3IF  C12  C11  C15  110.43  3.000
 3IF  N4   C11  C15  109.76  3.000
 3IF  H14  C12  H13  108.63  3.000
 3IF  H14  C12  O2   106.25  3.000
 3IF  H13  C12  O2   111.01  3.000
 3IF  H14  C12  C11  109.52  3.000
 3IF  H13  C12  C11  109.14  3.000
 3IF  O2   C12  C11  112.19  3.000
 3IF  N5   C14  C20  120.89  3.000
 3IF  C20  C14  C13  119.42  3.000
 3IF  N5   C14  C13  119.68  3.000
 3IF  H18  C18  C19  119.76  3.000
 3IF  H18  C18  C17  119.93  3.000
 3IF  C19  C18  C17  120.30  3.000
 3IF  C18  C19  C21  120.63  3.000
 3IF  C18  C19  C20  119.21  3.000
 3IF  C21  C19  C20  120.16  3.000
 3IF  H19  C2   C3   119.67  3.000
 3IF  H19  C2   C1   119.80  3.000
 3IF  C3   C2   C1   120.53  3.000
 3IF  H20  C23  C25  116.18  3.000
 3IF  H20  C23  C24  116.22  3.000
 3IF  C25  C23  C24   59.11  3.000
 3IF  H20  C23  C22  114.89  3.000
 3IF  C25  C23  C22  119.69  3.000
 3IF  C24  C23  C22  119.52  3.000
 3IF  H22  C25  H21  114.73  3.000
 3IF  H22  C25  C23  117.38  3.000
 3IF  H21  C25  C23  116.81  3.000
 3IF  H22  C25  C24  118.25  3.000
 3IF  H21  C25  C24  118.58  3.000
 3IF  C23  C25  C24   60.45  3.000
 3IF  C2   C3   C7   120.13  3.000
 3IF  C2   C3   C4   119.00  3.000
 3IF  C7   C3   C4   120.86  3.000
 3IF  N2   C9   C10  127.40  3.000
 3IF  C10  C9   N1   122.83  3.000
 3IF  N2   C9   N1   109.76  3.000
 3IF  C9   N2   N3   107.68  3.000
 3IF  H23  N4   C11  118.18  3.000
 3IF  H23  N4   C10  118.96  3.000
 3IF  C11  N4   C10  122.84  3.000
 3IF  C16  N5   C14  119.86  3.000
 3IF  C14  N5   C15  122.03  3.000
 3IF  C16  N5   C15  118.00  3.000
 3IF  C12  O2   C13  115.31  3.000
 3IF  C19  C21  C22  180.00  3.000
 3IF  H17  C16  H16  108.84  3.000
 3IF  H17  C16  H15  108.60  3.000
 3IF  H16  C16  H15  108.27  3.000
 3IF  H17  C16  N5   111.33  3.000
 3IF  H16  C16  N5   110.64  3.000
 3IF  H15  C16  N5   109.09  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
 3IF  CONST_01  N2   N3   C8   N1      0.00   0.0  0
 3IF  CONST_02  N3   N2   C9   N1      0.00   0.0  0
 3IF  CONST_03  C9   N1   C8   N3      0.00   0.0  0
 3IF  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 3IF  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 3IF  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 3IF  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 3IF  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 3IF  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 3IF  CONST_10  C9   N2   N3   C8      0.00   0.0  0
 3IF  CONST_11  N2   C9   N1   C8      0.00   0.0  0
 3IF  CONST_12  C19  C18  C17  C13     0.00   0.0  0
 3IF  CONST_13  C20  C19  C18  C17     0.00   0.0  0
 3IF  CONST_14  C18  C19  C20  C14     0.00   0.0  0
 3IF  CONST_15  C10  C9   N2   N3    180.00   0.0  0
 3IF  CONST_16  C7   C3   C4   C5    180.00   0.0  0
 3IF  CONST_17  N2   N3   C8   C7    180.00   0.0  0
 3IF  CONST_18  C9   N1   C8   C7    180.00   0.0  0
 3IF  CONST_19  C1   C2   C3   C7    180.00   0.0  0
 3IF  CONST_20  C10  C9   N1   C8    180.00   0.0  0
 3IF  CONST_21  C21  C19  C18  C17   180.00   0.0  0
 3IF  CONST_22  C14  C20  C19  C21   180.00   0.0  0
 3IF  CONST_23  H1   N1   C8   N3    180.00   0.0  0
 3IF  CONST_24  H19  C2   C3   C4    180.00   0.0  0
 3IF  CONST_25  H4   C6   C5   C4    180.00   0.0  0
 3IF  CONST_26  H11  C1   C6   C5    180.00   0.0  0
 3IF  CONST_27  H2   C4   C5   C6    180.00   0.0  0
 3IF  CONST_28  H19  C2   C1   C6    180.00   0.0  0
 3IF  CONST_29  H18  C18  C17  C13   180.00   0.0  0
 3IF  CONST_30  H18  C18  C19  C20   180.00   0.0  0
 3IF  CONST_31  H3   C5   C6   C1    180.00   0.0  0
 3IF  CONST_32  H8   C20  C19  C18   180.00   0.0  0
 3IF  CONST_33  H7   C17  C18  C19   180.00   0.0  0
 3IF  CONST_34  H2   C4   C3   C2    180.00   0.0  0
 3IF  CONST_35  H4   C6   C1   C2    180.00   0.0  0
 3IF  CONST_36  H3   C5   C4   C3    180.00   0.0  0
 3IF  CONST_37  H11  C1   C2   C3    180.00   0.0  0
 3IF  CONST_38  H1   N1   C9   N2    180.00   0.0  0
 3IF  CONST_39  C9   C10  N4   C11   180.00   0.0  0
 3IF  CONST_40  O1   C10  N4   C11     0.00   0.0  0
 3IF  CONST_41  H23  N4   C10  C9      0.00   0.0  0
 3IF  CONST_42  H23  N4   C10  O1    180.00   0.0  0
 3IF  Var_01    C3   C7   C8   N1    -58.61  30.0  1
 3IF  Var_02    C3   C7   C8   N3    120.53  30.0  1
 3IF  Var_03    C8   C7   C3   C4    110.21  30.0  2
 3IF  Var_04    C2   C3   C7   C8    -69.00  30.0  2
 3IF  Var_05    C25  C24  C23  C22   108.94  30.0  1
 3IF  Var_06    H21  C25  C23  C24  -109.25  30.0  1
 3IF  Var_07    H22  C25  C23  C24   108.61  30.0  1
 3IF  Var_08    H20  C23  C25  C24   106.23  30.0  1
 3IF  Var_09    H9   C24  C25  C23  -106.43  30.0  1
 3IF  Var_10    H10  C24  C25  C23   107.12  30.0  1
 3IF  Var_11    N4   C10  C9   N1    178.66  30.0  2
 3IF  Var_12    O1   C10  C9   N1     -1.10  30.0  2
 3IF  Var_13    C24  C23  C22  C21     1.13  30.0  1
 3IF  Var_14    C25  C23  C22  C21    70.26  30.0  1
 3IF  Var_15    C23  C22  C21  C19   -46.78  30.0  1
 3IF  Var_16    N4   C10  C9   N2     -0.75  30.0  2
 3IF  Var_17    O1   C10  C9   N2    179.49  30.0  2
 3IF  Var_18    H5   C7   C8   N1     63.73  30.0  1
 3IF  Var_19    H6   C7   C8   N1    179.62  30.0  1
 3IF  Var_20    H5   C7   C8   N3   -117.12  30.0  1
 3IF  Var_21    H6   C7   C8   N3     -1.23  30.0  1
 3IF  Var_22    H5   C7   C3   C4    -11.80  30.0  2
 3IF  Var_23    H6   C7   C3   C4   -129.90  30.0  2
 3IF  Var_24    H9   C24  C23  C22  -141.84  30.0  1
 3IF  Var_25    H10  C24  C23  C22     0.36  30.0  1
 3IF  Var_26    H21  C25  C23  C22   142.10  30.0  1
 3IF  Var_27    H22  C25  C23  C22    -0.04  30.0  1
 3IF  Var_28    H5   C7   C3   C2    168.99  30.0  2
 3IF  Var_29    H6   C7   C3   C2     50.89  30.0  2
 3IF  Var_30    H20  C23  C22  C21  -144.20  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
 3IF  chir_01  C11  N4   C15  C12  positiv
 3IF  chir_02  C23  C24  C25  C22  both

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
 3IF  plan-1  N1   0.020
 3IF  plan-1  N3   0.020
 3IF  plan-1  C7   0.020
 3IF  plan-1  C8   0.020
 3IF  plan-1  C10  0.020
 3IF  plan-1  C9   0.020
 3IF  plan-1  N2   0.020
 3IF  plan-1  H1   0.020
 3IF  plan-2  C13  0.020
 3IF  plan-2  C17  0.020
 3IF  plan-2  C20  0.020
 3IF  plan-2  C22  0.020
 3IF  plan-2  C14  0.020
 3IF  plan-2  C18  0.020
 3IF  plan-2  C19  0.020
 3IF  plan-2  N5   0.020
 3IF  plan-2  O2   0.020
 3IF  plan-2  H7   0.020
 3IF  plan-2  H8   0.020
 3IF  plan-2  H18  0.020
 3IF  plan-2  C21  0.020
 3IF  plan-3  C4   0.020
 3IF  plan-3  C5   0.020
 3IF  plan-3  C6   0.020
 3IF  plan-3  C7   0.020
 3IF  plan-3  C1   0.020
 3IF  plan-3  C2   0.020
 3IF  plan-3  C3   0.020
 3IF  plan-3  H2   0.020
 3IF  plan-3  H3   0.020
 3IF  plan-3  H4   0.020
 3IF  plan-3  H11  0.020
 3IF  plan-3  H19  0.020
 3IF  plan-4  C10  0.020
 3IF  plan-4  C11  0.020
 3IF  plan-4  C9   0.020
 3IF  plan-4  N4   0.020
 3IF  plan-4  O1   0.020
 3IF  plan-4  H23  0.020
 3IF  plan-5  C15  0.020
 3IF  plan-5  C11  0.020
 3IF  plan-5  C14  0.020
 3IF  plan-5  N5   0.020
 3IF  plan-5  O3   0.020
 3IF  plan-5  C16  0.020

