# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:42:05 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
#
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
 I67  I67  "N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide"
  ligand  65  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I67
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
 I67  C01  C  CH3   0  -0.656  -22.2540  -26.0932  28.9445
 I67  C02  C  CH2   0  -0.543  -22.9496  -25.2325  27.8887
 I67  C03  C  CR6   0   0.323  -21.9546  -24.4378  27.0989
 I67  C04  C  CR6   0  -0.194  -21.2958  -24.9901  25.9982
 I67  C05  C  CSP   0   0.008  -21.7775  -26.2254  25.4928
 I67  C07  C  CR6   0   0.588  -20.2977  -24.2306  25.3132
 I67  C09  C  CH2   0  -0.359  -19.1533  -26.1173  24.2094
 I67  C10  C  CH2   0  -0.427  -17.6409  -26.3748  24.3067
 I67  C11  C  CH2   0  -0.304  -16.7036  -25.2940  23.7964
 I67  C13  C  CH2   0  -0.349  -18.2932  -24.4455  22.1685
 I67  C14  C  CH2   0  -0.321  -18.9966  -23.7602  23.3366
 I67  C15  C  CH3   0  -0.537  -15.9462  -23.9096  22.0163
 I67  C17  C  CR6   0   0.115  -20.7614  -22.4007  26.6243
 I67  C19  C  CH2   0  -0.636  -19.1403  -20.2588  25.9196
 I67  C20  C  CR6   0   0.119  -17.8305  -20.9416  26.2065
 I67  C21  C  CR16  0  -0.285  -16.9425  -21.1425  25.1529
 I67  C22  C  CR16  0  -0.280  -15.7174  -21.7549  25.3599
 I67  C23  C  CR6   0   0.106  -15.3444  -22.1890  26.6276
 I67  C24  C  CH2   0  -0.375  -14.0208  -22.8769  26.8641
 I67  C26  C  C     0   0.518  -12.7678  -23.7662  24.8710
 I67  C27  C  CH2   0  -0.419  -11.8594  -22.5465  24.8822
 I67  C30  C  CR16  0  -0.294  -16.2232  -21.9724  27.6817
 I67  C31  C  CR16  0  -0.265  -17.4481  -21.3505  27.4777
 I67  C32  C  CR6   0  -0.109  -21.6428  -23.1269  27.4526
 I67  C33  C  CSP   0  -0.027  -22.2385  -22.5070  28.5793
 I67  N06  N  NS    0  -0.243  -22.2267  -27.2046  25.0782
 I67  N08  N  NT    0  -0.483  -19.5196  -24.7129  24.3301
 I67  N12  N  NT    0  -0.399  -16.9282  -24.8951  22.4210
 I67  N16  N  N     0  -0.469  -20.1380  -22.9334  25.6091
 I67  N25  N  NH1   0  -0.617  -13.6954  -23.8488  25.8472
 I67  N28  N  NH2   0  -0.788  -11.0140  -22.5184  23.7088
 I67  N34  N  NS    0  -0.237  -22.7161  -21.9910  29.4943
 I67  O29  O  O     0  -0.489  -12.6423  -24.6522  24.0390
 I67  S18  S  S2    0   0.094  -20.5133  -20.7106  27.0048
 I67  H1   H  HCH3  0   0.249  -22.9936  -26.6628  29.5054
 I67  H2   H  HCH3  0   0.239  -21.5600  -26.7987  28.4879
 I67  H3   H  HCH3  0   0.240  -21.6961  -25.4788  29.6508
 I67  H4   H  HCH2  0   0.273  -23.6624  -24.5630  28.3708
 I67  H5   H  HCH2  0   0.277  -23.5317  -25.8680  27.2209
 I67  H6   H  HCH2  0   0.261  -19.5607  -26.5350  23.2886
 I67  H7   H  HCH2  0   0.283  -19.6085  -26.6764  25.0192
 I67  H8   H  HCH2  0   0.242  -17.3845  -26.5339  25.3560
 I67  H9   H  HCH2  0   0.240  -17.4407  -27.3163  23.7910
 I67  H10  H  HCH2  0   0.203  -16.7446  -24.4309  24.4816
 I67  H11  H  HCH2  0   0.244  -15.6832  -25.6786  23.8746
 I67  H12  H  HCH2  0   0.261  -18.2697  -23.7202  21.3538
 I67  H13  H  HCH2  0   0.247  -18.9052  -25.2703  21.7955
 I67  H14  H  HCH2  0   0.269  -18.3263  -23.0406  23.8088
 I67  H15  H  HCH2  0   0.262  -19.8403  -23.1902  22.9421
 I67  H16  H  HCH3  0   0.231  -14.9404  -24.3023  22.1730
 I67  H17  H  HCH3  0   0.236  -16.0515  -23.6851  20.9544
 I67  H18  H  HCH3  0   0.201  -16.0164  -22.9605  22.5697
 I67  H19  H  HCH2  0   0.316  -19.0547  -19.1792  26.0697
 I67  H20  H  HCH2  0   0.303  -19.4404  -20.4129  24.8838
 I67  H21  H  HCR6  0   0.260  -17.2172  -20.8285  24.1524
 I67  H22  H  HCR6  0   0.253  -15.0603  -21.9112  24.5133
 I67  H23  H  HCH2  0   0.275  -14.0407  -23.3756  27.8354
 I67  H24  H  HCH2  0   0.276  -13.2235  -22.1363  26.9309
 I67  H25  H  HCH2  0   0.242  -11.3120  -22.5470  25.8371
 I67  H26  H  HCH2  0   0.259  -12.4695  -21.6391  24.8914
 I67  H27  H  HCR6  0   0.252  -15.9567  -22.3042  28.6786
 I67  H28  H  HCR6  0   0.252  -18.1154  -21.2108  28.3191
 I67  H30  H  HNH1  0   0.396  -14.2793  -24.6726  25.8162
 I67  H31  H  HNH2  0   0.352  -10.4355  -21.6898  23.7505
 I67  H32  H  HNH2  0   0.343  -10.3776  -23.3045  23.7259

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
 I67  C13  N12  single    1.459  0.020  1.459
 I67  C13  C14  single    1.526  0.020  1.526
 I67  N28  C27  single    1.446  0.020  1.446
 I67  C10  C09  single    1.537  0.020  1.537
 I67  C10  C11  single    1.519  0.020  1.519
 I67  O29  C26  double    1.222  0.020  1.222
 I67  N12  C11  single    1.450  0.020  1.450
 I67  N12  C15  single    1.449  0.020  1.449
 I67  C14  N08  single    1.472  0.020  1.472
 I67  C09  N08  single    1.456  0.020  1.456
 I67  N08  C07  single    1.343  0.020  1.343
 I67  C26  C27  single    1.521  0.020  1.521
 I67  C26  N25  single    1.349  0.020  1.349
 I67  C21  C22  aromatic  1.385  0.020  1.385
 I67  C21  C20  aromatic  1.392  0.020  1.392
 I67  N06  C05  triple    1.154  0.020  1.154
 I67  C22  C23  aromatic  1.391  0.020  1.391
 I67  C07  N16  aromatic  1.340  0.020  1.340
 I67  C07  C04  aromatic  1.429  0.020  1.429
 I67  N25  C24  single    1.444  0.020  1.444
 I67  C05  C04  single    1.419  0.020  1.419
 I67  N16  C17  aromatic  1.305  0.020  1.305
 I67  C04  C03  aromatic  1.397  0.020  1.397
 I67  C19  C20  single    1.505  0.020  1.505
 I67  C19  S18  single    1.807  0.020  1.807
 I67  C20  C31  aromatic  1.389  0.020  1.389
 I67  C23  C24  single    1.510  0.020  1.510
 I67  C23  C30  aromatic  1.389  0.020  1.389
 I67  C17  S18  single    1.750  0.020  1.750
 I67  C17  C32  aromatic  1.411  0.020  1.411
 I67  C03  C32  aromatic  1.393  0.020  1.393
 I67  C03  C02  single    1.499  0.020  1.499
 I67  C31  C30  aromatic  1.389  0.020  1.389
 I67  C32  C33  single    1.417  0.020  1.417
 I67  C02  C01  single    1.530  0.020  1.530
 I67  C33  N34  triple    1.154  0.020  1.154
 I67  C01  H1   single    0.970  0.020  1.090
 I67  C01  H2   single    0.970  0.020  1.090
 I67  C01  H3   single    0.970  0.020  1.090
 I67  C02  H4   single    0.970  0.020  1.090
 I67  C02  H5   single    0.970  0.020  1.090
 I67  C09  H6   single    0.970  0.020  1.090
 I67  C09  H7   single    0.970  0.020  1.090
 I67  C10  H8   single    0.970  0.020  1.090
 I67  C10  H9   single    0.970  0.020  1.090
 I67  C11  H10  single    0.970  0.020  1.090
 I67  C11  H11  single    0.970  0.020  1.090
 I67  C13  H12  single    0.970  0.020  1.090
 I67  C13  H13  single    0.970  0.020  1.090
 I67  C14  H14  single    0.970  0.020  1.090
 I67  C14  H15  single    0.970  0.020  1.090
 I67  C15  H16  single    0.970  0.020  1.090
 I67  C15  H17  single    0.970  0.020  1.090
 I67  C15  H18  single    0.970  0.020  1.090
 I67  C19  H19  single    0.970  0.020  1.090
 I67  C19  H20  single    0.970  0.020  1.090
 I67  C21  H21  single    0.930  0.020  1.080
 I67  C22  H22  single    0.930  0.020  1.080
 I67  C24  H23  single    0.970  0.020  1.090
 I67  C24  H24  single    0.970  0.020  1.090
 I67  C27  H25  single    0.970  0.020  1.090
 I67  C27  H26  single    0.970  0.020  1.090
 I67  C30  H27  single    0.930  0.020  1.080
 I67  C31  H28  single    0.930  0.020  1.080
 I67  N25  H30  single    0.860  0.020  1.020
 I67  N28  H31  single    0.890  0.020  1.040
 I67  N28  H32  single    0.890  0.020  1.040

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
 I67  H3   C01  H2   108.09  3.000
 I67  H3   C01  H1   107.98  3.000
 I67  H2   C01  H1   108.04  3.000
 I67  H3   C01  C02  111.28  3.000
 I67  H2   C01  C02  111.39  3.000
 I67  H1   C01  C02  109.94  3.000
 I67  H5   C02  H4   106.24  3.000
 I67  H5   C02  C03  109.92  3.000
 I67  H4   C02  C03  109.97  3.000
 I67  H5   C02  C01  109.73  3.000
 I67  H4   C02  C01  109.74  3.000
 I67  C03  C02  C01  111.12  3.000
 I67  C32  C03  C04  117.82  3.000
 I67  C32  C03  C02  120.92  3.000
 I67  C04  C03  C02  121.26  3.000
 I67  C07  C04  C05  121.94  3.000
 I67  C05  C04  C03  117.70  3.000
 I67  C07  C04  C03  119.81  3.000
 I67  N06  C05  C04  180.00  3.000
 I67  N16  C07  N08  116.11  3.000
 I67  N16  C07  C04  119.46  3.000
 I67  N08  C07  C04  124.37  3.000
 I67  H7   C09  H6   106.04  3.000
 I67  H7   C09  N08  109.25  3.000
 I67  H6   C09  N08  110.22  3.000
 I67  H7   C09  C10  106.22  3.000
 I67  H6   C09  C10  110.91  3.000
 I67  N08  C09  C10  113.81  3.000
 I67  H9   C10  H8   106.57  3.000
 I67  H9   C10  C11  109.98  3.000
 I67  H8   C10  C11  106.36  3.000
 I67  H9   C10  C09  107.15  3.000
 I67  H8   C10  C09  108.44  3.000
 I67  C11  C10  C09  117.82  3.000
 I67  H11  C11  H10  105.40  3.000
 I67  H11  C11  N12  108.01  3.000
 I67  H10  C11  N12  111.61  3.000
 I67  H11  C11  C10  107.56  3.000
 I67  H10  C11  C10  108.98  3.000
 I67  N12  C11  C10  114.77  3.000
 I67  H13  C13  H12  105.01  3.000
 I67  H13  C13  N12  110.52  3.000
 I67  H12  C13  N12  108.30  3.000
 I67  H13  C13  C14  110.00  3.000
 I67  H12  C13  C14  106.44  3.000
 I67  N12  C13  C14  115.92  3.000
 I67  H15  C14  H14  106.66  3.000
 I67  H15  C14  N08  107.88  3.000
 I67  H14  C14  N08  110.67  3.000
 I67  H15  C14  C13  108.31  3.000
 I67  H14  C14  C13  110.14  3.000
 I67  N08  C14  C13  112.93  3.000
 I67  H18  C15  H17  107.81  3.000
 I67  H18  C15  H16  107.27  3.000
 I67  H17  C15  H16  107.63  3.000
 I67  H18  C15  N12  113.75  3.000
 I67  H17  C15  N12  110.28  3.000
 I67  H16  C15  N12  109.87  3.000
 I67  S18  C17  N16  119.71  3.000
 I67  S18  C17  C32  117.26  3.000
 I67  N16  C17  C32  123.03  3.000
 I67  H20  C19  H19  106.96  3.000
 I67  H20  C19  S18  109.04  3.000
 I67  H19  C19  S18  102.94  3.000
 I67  H20  C19  C20  110.91  3.000
 I67  H19  C19  C20  110.72  3.000
 I67  S18  C19  C20  115.68  3.000
 I67  C31  C20  C21  118.32  3.000
 I67  C31  C20  C19  123.21  3.000
 I67  C21  C20  C19  118.45  3.000
 I67  H21  C21  C22  119.34  3.000
 I67  H21  C21  C20  119.67  3.000
 I67  C22  C21  C20  120.98  3.000
 I67  H22  C22  C23  120.31  3.000
 I67  H22  C22  C21  118.92  3.000
 I67  C23  C22  C21  120.75  3.000
 I67  C30  C23  C24  120.43  3.000
 I67  C30  C23  C22  118.24  3.000
 I67  C24  C23  C22  121.32  3.000
 I67  H24  C24  H23  105.61  3.000
 I67  H24  C24  N25  109.61  3.000
 I67  H23  C24  N25  108.86  3.000
 I67  H24  C24  C23  109.94  3.000
 I67  H23  C24  C23  109.34  3.000
 I67  N25  C24  C23  113.19  3.000
 I67  O29  C26  N25  121.26  3.000
 I67  N25  C26  C27  117.03  3.000
 I67  O29  C26  C27  121.68  3.000
 I67  H26  C27  H25  105.70  3.000
 I67  H26  C27  N28  108.47  3.000
 I67  H25  C27  N28  114.40  3.000
 I67  H26  C27  C26  109.40  3.000
 I67  H25  C27  C26  107.64  3.000
 I67  N28  C27  C26  111.02  3.000
 I67  H27  C30  C31  119.28  3.000
 I67  H27  C30  C23  119.64  3.000
 I67  C31  C30  C23  121.08  3.000
 I67  H28  C31  C30  119.15  3.000
 I67  H28  C31  C20  120.22  3.000
 I67  C30  C31  C20  120.60  3.000
 I67  C33  C32  C17  120.28  3.000
 I67  C33  C32  C03  121.29  3.000
 I67  C17  C32  C03  118.37  3.000
 I67  N34  C33  C32  180.00  3.000
 I67  C14  N08  C09  118.60  3.000
 I67  C09  N08  C07  123.54  3.000
 I67  C14  N08  C07  117.85  3.000
 I67  C15  N12  C13  112.09  3.000
 I67  C15  N12  C11  110.32  3.000
 I67  C13  N12  C11  113.20  3.000
 I67  C17  N16  C07  120.66  3.000
 I67  H30  N25  C26  115.16  3.000
 I67  H30  N25  C24  116.12  3.000
 I67  C26  N25  C24  128.56  3.000
 I67  H32  N28  H31  106.02  3.000
 I67  H32  N28  C27  109.81  3.000
 I67  H31  N28  C27  108.47  3.000
 I67  C19  S18  C17  102.62  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
 I67  CONST_01  N16  C07  C04  C03     0.00   0.0  0
 I67  CONST_02  N16  C17  C32  C03     0.00   0.0  0
 I67  CONST_03  C17  N16  C07  C04     0.00   0.0  0
 I67  CONST_04  C17  C32  C03  C04     0.00   0.0  0
 I67  CONST_05  C32  C17  N16  C07     0.00   0.0  0
 I67  CONST_06  C32  C03  C04  C07     0.00   0.0  0
 I67  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 I67  CONST_08  C23  C30  C31  C20     0.00   0.0  0
 I67  CONST_09  C30  C23  C22  C21     0.00   0.0  0
 I67  CONST_10  C30  C31  C20  C21     0.00   0.0  0
 I67  CONST_11  C31  C20  C21  C22     0.00   0.0  0
 I67  CONST_12  C31  C30  C23  C22     0.00   0.0  0
 I67  CONST_13  N08  C07  C04  C03   180.00   0.0  0
 I67  CONST_14  N08  C07  N16  C17   180.00   0.0  0
 I67  CONST_15  C07  C04  C03  C02   180.00   0.0  0
 I67  CONST_16  C17  C32  C03  C02   180.00   0.0  0
 I67  CONST_17  S18  C17  C32  C03   180.00   0.0  0
 I67  CONST_18  C33  C32  C03  C04   180.00   0.0  0
 I67  CONST_21  C32  C03  C04  C05   180.00   0.0  0
 I67  CONST_22  S18  C17  N16  C07   180.00   0.0  0
 I67  CONST_23  C22  C21  C20  C19   180.00   0.0  0
 I67  CONST_24  C30  C31  C20  C19   180.00   0.0  0
 I67  CONST_25  C24  C23  C22  C21   180.00   0.0  0
 I67  CONST_26  C31  C30  C23  C24   180.00   0.0  0
 I67  CONST_27  N16  C17  C32  C33   180.00   0.0  0
 I67  CONST_28  H22  C22  C21  C20   180.00   0.0  0
 I67  CONST_29  H27  C30  C31  C20   180.00   0.0  0
 I67  CONST_30  H28  C31  C20  C21   180.00   0.0  0
 I67  CONST_31  H27  C30  C23  C22   180.00   0.0  0
 I67  CONST_32  H21  C21  C22  C23   180.00   0.0  0
 I67  CONST_33  H28  C31  C30  C23   180.00   0.0  0
 I67  CONST_34  H22  C22  C23  C30   180.00   0.0  0
 I67  CONST_35  H21  C21  C20  C31   180.00   0.0  0
 I67  CONST_36  O29  C26  N25  C24   180.00   0.0  0
 I67  CONST_37  C27  C26  N25  C24     0.00   0.0  0
 I67  CONST_38  H30  N25  C26  C27   180.00   0.0  0
 I67  CONST_39  H30  N25  C26  O29     0.00   0.0  0
 I67  Var_01    C04  C03  C02  C01    84.24  30.0  2
 I67  Var_02    C32  C03  C02  C01   -94.83  30.0  2
 I67  Var_03    C20  C19  S18  C17   -65.26  30.0  1
 I67  Var_04    N16  C17  S18  C19    -9.37  30.0  1
 I67  Var_05    C32  C17  S18  C19   170.54  30.0  1
 I67  Var_06    S18  C19  C20  C21   151.48  30.0  2
 I67  Var_07    N25  C24  C23  C22   -42.80  30.0  2
 I67  Var_08    N25  C24  C23  C30   137.30  30.0  2
 I67  Var_09    S18  C19  C20  C31   -30.26  30.0  2
 I67  Var_10    H4   C02  C03  C04  -154.06  30.0  2
 I67  Var_11    H5   C02  C03  C04   -37.42  30.0  2
 I67  Var_12    H19  C19  C20  C21   -91.95  30.0  2
 I67  Var_13    H20  C19  C20  C21    26.63  30.0  2
 I67  Var_14    H23  C24  C23  C22  -164.33  30.0  2
 I67  Var_15    H24  C24  C23  C22    80.15  30.0  2
 I67  Var_16    H23  C24  C23  C30    15.76  30.0  2
 I67  Var_17    H24  C24  C23  C30   -99.76  30.0  2
 I67  Var_18    H19  C19  C20  C31    86.32  30.0  2
 I67  Var_19    H20  C19  C20  C31  -155.10  30.0  2
 I67  Var_20    H4   C02  C03  C32    26.88  30.0  2
 I67  Var_21    H5   C02  C03  C32   143.51  30.0  2
 I67  Var_22    C26  N25  C24  C23   107.48  30.0  2
 I67  Var_23    H1   C01  C02  C03  -179.92  30.0  3
 I67  Var_24    H2   C01  C02  C03   -60.19  30.0  3
 I67  Var_25    H3   C01  C02  C03    60.50  30.0  3
 I67  Var_26    H19  C19  S18  C17   173.86  30.0  1
 I67  Var_27    H20  C19  S18  C17    60.54  30.0  1
 I67  Var_28    H30  N25  C24  C23   -67.69  30.0  2
 I67  Var_29    N28  C27  C26  N25  -174.02  30.0  3
 I67  Var_30    O29  C26  C27  N28     7.96  30.0  2
 I67  Var_31    H31  N28  C27  C26   179.39  30.0  3
 I67  Var_32    H32  N28  C27  C26   -65.16  30.0  3
 I67  Var_33    H23  C24  N25  C26  -130.71  30.0  3
 I67  Var_34    H24  C24  N25  C26   -15.66  30.0  3
 I67  Var_35    H25  C27  C26  N25    60.07  30.0  3
 I67  Var_36    H26  C27  C26  N25   -54.33  30.0  3
 I67  Var_37    H25  C27  C26  O29  -117.95  30.0  3
 I67  Var_38    H26  C27  C26  O29   127.65  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
 I67  plan-1  C02  0.020
 I67  plan-1  C03  0.020
 I67  plan-1  C04  0.020
 I67  plan-1  C05  0.020
 I67  plan-1  C07  0.020
 I67  plan-1  C17  0.020
 I67  plan-1  C32  0.020
 I67  plan-1  C33  0.020
 I67  plan-1  N06  0.020
 I67  plan-1  N08  0.020
 I67  plan-1  N16  0.020
 I67  plan-1  N34  0.020
 I67  plan-1  S18  0.020
 I67  plan-2  C19  0.020
 I67  plan-2  C20  0.020
 I67  plan-2  C21  0.020
 I67  plan-2  C22  0.020
 I67  plan-2  C23  0.020
 I67  plan-2  C24  0.020
 I67  plan-2  C30  0.020
 I67  plan-2  C31  0.020
 I67  plan-2  H21  0.020
 I67  plan-2  H22  0.020
 I67  plan-2  H27  0.020
 I67  plan-2  H28  0.020
 I67  plan-3  C24  0.020
 I67  plan-3  C26  0.020
 I67  plan-3  C27  0.020
 I67  plan-3  N25  0.020
 I67  plan-3  O29  0.020
 I67  plan-3  H30  0.020

