# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:43:23 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-methyl-~{N}-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2
#
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
 6X3  6X3  4-methyl-~{N}-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide  ligand  63  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6X3
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
 6X3  C13  C  CR6   0   0.379   -2.9185   0.8599   0.0312
 6X3  C15  C  CR16  0  -0.277   -0.9025   1.4732   1.2146
 6X3  C16  C  CR6   0   0.086   -0.2032   1.5902   0.0172
 6X3  C17  C  CR16  0  -0.283   -0.8847   1.3294  -1.1644
 6X3  C19  C  CH2   0  -0.268    1.2504   1.9449   0.0117
 6X3  C21  C  CR6   0   0.361    3.3391   0.8186   0.1947
 6X3  N02  N  NR5   0  -0.553   -7.6544   0.0131  -1.0625
 6X3  C03  C  CR55  0   0.358   -8.6397  -0.6345  -0.3946
 6X3  C04  C  CR15  0  -0.196  -10.0369  -0.8477  -0.5559
 6X3  C05  C  CR15  0  -0.472  -10.5145  -1.6087   0.4632
 6X3  S06  S  S2    0   0.185   -9.3108  -2.0761   1.6243
 6X3  C07  C  CR55  0  -0.179   -8.0990  -1.2279   0.7394
 6X3  C08  C  CR15  0  -0.431   -6.7311  -0.9258   0.7726
 6X3  C09  C  CR5   0   0.217   -6.4854  -0.1547  -0.3538
 6X3  C10  C  C     0   0.496   -5.1966   0.3638  -0.8343
 6X3  O11  O  O     0  -0.461   -4.9964   0.6398  -2.0061
 6X3  N12  N  NH1   0  -0.763   -4.2597   0.4921   0.1451
 6X3  C14  C  CR16  0  -0.346   -2.2373   1.1162   1.2250
 6X3  C18  C  CR16  0  -0.303   -2.2252   0.9701  -1.1755
 6X3  O20  O  O2    0  -0.474    1.9881   0.7380   0.1437
 6X3  C22  C  CR16  0  -0.336    4.0334  -0.3837   0.2913
 6X3  C23  C  CR16  0  -0.357    5.4182  -0.4088   0.3588
 6X3  C24  C  CR6   0   0.372    6.1441   0.7814   0.3334
 6X3  C25  C  CR16  0  -0.344    5.4488   1.9818   0.2268
 6X3  C26  C  CR16  0  -0.363    4.0634   2.0075   0.1580
 6X3  O27  O  O2    0  -0.498    7.4907   0.8767   0.4227
 6X3  C28  C  CH1   0   0.028    8.2997  -0.2922   0.4328
 6X3  C29  C  CH2   0  -0.472    8.4537  -0.8967  -0.9559
 6X3  C30  C  CH2   0  -0.283    9.4501  -2.0464  -0.9166
 6X3  N31  N  NT    0  -0.408   10.7374  -1.6116  -0.4090
 6X3  C32  C  CH2   0  -0.288   10.6145  -1.0730   0.9324
 6X3  C33  C  CH2   0  -0.454    9.6618   0.1126   0.9670
 6X3  C34  C  CH3   0  -0.517   11.7083  -2.6813  -0.4569
 6X3  H1   H  HCR6  0   0.258   -0.4036   1.6718   2.1555
 6X3  H2   H  HCH3  0   0.258   -7.4796   1.7910  -2.1683
 6X3  H3   H  HCH3  0   0.259   -7.3979   0.3074  -3.1323
 6X3  H4   H  HCH3  0   0.257   -8.9366   0.8452  -2.4516
 6X3  H5   H  HCR6  0   0.256   -0.3646   1.4141  -2.1113
 6X3  H6   H  HCH2  0   0.238    1.5206   2.4557  -0.9191
 6X3  H7   H  HCH2  0   0.236    1.4775   2.6250   0.8402
 6X3  H9   H  HCR5  0   0.300  -11.5333  -1.9356   0.6044
 6X3  H10  H  HCR5  0   0.279   -6.0033  -1.2530   1.4986
 6X3  H11  H  HNH1  0   0.424   -4.5816   0.3692   1.0930
 6X3  H12  H  HCR6  0   0.271   -2.7611   1.0344   2.1701
 6X3  H13  H  HCR6  0   0.280   -2.7102   0.7804  -2.1182
 6X3  H14  H  HCR6  0   0.263    3.4833  -1.3163   0.3141
 6X3  H15  H  HCR6  0   0.276    5.9076  -1.3704   0.4334
 6X3  H16  H  HCR6  0   0.262    5.9993   2.9143   0.2020
 6X3  H17  H  HCR6  0   0.280    3.5727   2.9678   0.0757
 6X3  H18  H  HCH1  0   0.219    7.8717  -1.0404   1.1136
 6X3  H19  H  HCH2  0   0.247    7.4997  -1.2625  -1.3415
 6X3  H20  H  HCH2  0   0.232    8.8114  -0.1241  -1.6426
 6X3  H21  H  HCH2  0   0.190    9.0357  -2.8707  -0.3074
 6X3  H22  H  HCH2  0   0.241    9.5841  -2.4434  -1.9253
 6X3  H24  H  HCH2  0   0.189   10.2690  -1.8447   1.6449
 6X3  H25  H  HCH2  0   0.242   11.6013  -0.7542   1.2758
 6X3  H26  H  HCH2  0   0.230   10.0664   0.9238   0.3547
 6X3  H27  H  HCH2  0   0.245    9.5752   0.4808   1.9916
 6X3  H28  H  HCH3  0   0.232   11.8265  -3.0365  -1.4817
 6X3  H29  H  HCH3  0   0.232   12.6796  -2.3222  -0.1139
 6X3  H30  H  HCH3  0   0.191   11.4307  -3.5459   0.1667
 6X3  H8   H  HCR5  0   0.280  -10.6509  -0.4751  -1.3627
 6X3  C01  C  CH3   0  -0.522   -7.8668   0.7809  -2.2741

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
 6X3  C34  N31  single    1.445  0.020  1.445
 6X3  C30  N31  single    1.450  0.020  1.450
 6X3  C30  C29  single    1.522  0.020  1.522
 6X3  N31  C32  single    1.451  0.020  1.451
 6X3  C29  C28  single    1.522  0.020  1.522
 6X3  C32  C33  single    1.521  0.020  1.521
 6X3  C28  C33  single    1.518  0.020  1.518
 6X3  C28  O27  single    1.422  0.020  1.422
 6X3  O27  C24  single    1.353  0.020  1.353
 6X3  C25  C24  aromatic  1.391  0.020  1.391
 6X3  C25  C26  aromatic  1.387  0.020  1.387
 6X3  C24  C23  aromatic  1.394  0.020  1.394
 6X3  C26  C21  aromatic  1.393  0.020  1.393
 6X3  C23  C22  aromatic  1.387  0.020  1.387
 6X3  C19  O20  single    1.421  0.020  1.421
 6X3  C19  C16  single    1.496  0.020  1.496
 6X3  C21  C22  aromatic  1.392  0.020  1.392
 6X3  C21  O20  single    1.354  0.020  1.354
 6X3  C16  C15  aromatic  1.392  0.020  1.392
 6X3  C16  C17  aromatic  1.389  0.020  1.389
 6X3  C15  C14  aromatic  1.382  0.020  1.382
 6X3  C17  C18  aromatic  1.388  0.020  1.388
 6X3  C14  C13  aromatic  1.398  0.020  1.398
 6X3  C18  C13  aromatic  1.396  0.020  1.396
 6X3  C13  N12  single    1.395  0.020  1.395
 6X3  O11  C10  double    1.220  0.020  1.220
 6X3  N12  C10  single    1.361  0.020  1.361
 6X3  C10  C09  single    1.470  0.020  1.470
 6X3  C01  N02  single    1.450  0.020  1.450
 6X3  C09  N02  aromatic  1.377  0.020  1.377
 6X3  C09  C08  aromatic  1.387  0.020  1.387
 6X3  N02  C03  aromatic  1.355  0.020  1.355
 6X3  C08  C07  aromatic  1.401  0.020  1.401
 6X3  C03  C07  aromatic  1.389  0.020  1.389
 6X3  C03  C04  aromatic  1.423  0.020  1.423
 6X3  C07  S06  aromatic  1.724  0.020  1.724
 6X3  C04  C05  aromatic  1.359  0.020  1.359
 6X3  C05  S06  aromatic  1.736  0.020  1.736
 6X3  C15  H1   single    0.930  0.020  1.080
 6X3  C01  H2   single    0.970  0.020  1.090
 6X3  C01  H3   single    0.970  0.020  1.090
 6X3  C01  H4   single    0.970  0.020  1.090
 6X3  C17  H5   single    0.930  0.020  1.080
 6X3  C19  H6   single    0.970  0.020  1.090
 6X3  C19  H7   single    0.970  0.020  1.090
 6X3  C04  H8   single    0.930  0.020  1.080
 6X3  C05  H9   single    0.930  0.020  1.080
 6X3  C08  H10  single    0.930  0.020  1.080
 6X3  N12  H11  single    0.860  0.020  1.020
 6X3  C14  H12  single    0.930  0.020  1.080
 6X3  C18  H13  single    0.930  0.020  1.080
 6X3  C22  H14  single    0.930  0.020  1.080
 6X3  C23  H15  single    0.930  0.020  1.080
 6X3  C25  H16  single    0.930  0.020  1.080
 6X3  C26  H17  single    0.930  0.020  1.080
 6X3  C28  H18  single    0.970  0.020  1.090
 6X3  C29  H19  single    0.970  0.020  1.090
 6X3  C29  H20  single    0.970  0.020  1.090
 6X3  C30  H21  single    0.970  0.020  1.090
 6X3  C30  H22  single    0.970  0.020  1.090
 6X3  C32  H24  single    0.970  0.020  1.090
 6X3  C32  H25  single    0.970  0.020  1.090
 6X3  C33  H26  single    0.970  0.020  1.090
 6X3  C33  H27  single    0.970  0.020  1.090
 6X3  C34  H28  single    0.970  0.020  1.090
 6X3  C34  H29  single    0.970  0.020  1.090
 6X3  C34  H30  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
 6X3  C18  C13  C14  118.79  3.000
 6X3  C18  C13  N12  124.66  3.000
 6X3  C14  C13  N12  116.55  3.000
 6X3  H1   C15  C14  119.06  3.000
 6X3  H1   C15  C16  120.03  3.000
 6X3  C14  C15  C16  120.91  3.000
 6X3  C19  C16  C17  121.21  3.000
 6X3  C17  C16  C15  118.02  3.000
 6X3  C19  C16  C15  120.75  3.000
 6X3  H5   C17  C18  118.48  3.000
 6X3  H5   C17  C16  119.56  3.000
 6X3  C18  C17  C16  121.97  3.000
 6X3  H7   C19  H6   107.58  3.000
 6X3  H7   C19  O20  110.45  3.000
 6X3  H6   C19  O20  110.30  3.000
 6X3  H7   C19  C16  110.22  3.000
 6X3  H6   C19  C16  110.68  3.000
 6X3  O20  C19  C16  107.62  3.000
 6X3  C26  C21  C22  118.67  3.000
 6X3  C22  C21  O20  116.68  3.000
 6X3  C26  C21  O20  124.65  3.000
 6X3  C09  N02  C03  107.78  3.000
 6X3  C03  N02  C01  123.94  3.000
 6X3  C09  N02  C01  128.23  3.000
 6X3  C07  C03  C04  114.25  3.000
 6X3  C04  C03  N02  136.88  3.000
 6X3  C07  C03  N02  108.87  3.000
 6X3  H8   C04  C05  123.63  3.000
 6X3  H8   C04  C03  126.24  3.000
 6X3  C05  C04  C03  110.13  3.000
 6X3  H9   C05  S06  119.04  3.000
 6X3  H9   C05  C04  126.84  3.000
 6X3  S06  C05  C04  114.12  3.000
 6X3  C07  S06  C05   90.66  3.000
 6X3  C08  C07  S06  141.28  3.000
 6X3  S06  C07  C03  110.83  3.000
 6X3  C08  C07  C03  107.89  3.000
 6X3  H10  C08  C09  126.56  3.000
 6X3  H10  C08  C07  127.53  3.000
 6X3  C09  C08  C07  105.87  3.000
 6X3  C10  C09  C08  128.09  3.000
 6X3  C08  C09  N02  109.59  3.000
 6X3  C10  C09  N02  122.21  3.000
 6X3  N12  C10  O11  123.82  3.000
 6X3  N12  C10  C09  113.67  3.000
 6X3  O11  C10  C09  122.51  3.000
 6X3  H11  N12  C10  116.42  3.000
 6X3  H11  N12  C13  114.56  3.000
 6X3  C10  N12  C13  128.87  3.000
 6X3  H12  C14  C15  119.55  3.000
 6X3  H12  C14  C13  119.69  3.000
 6X3  C15  C14  C13  120.77  3.000
 6X3  H13  C18  C17  119.18  3.000
 6X3  H13  C18  C13  121.27  3.000
 6X3  C17  C18  C13  119.55  3.000
 6X3  C21  O20  C19  118.10  3.000
 6X3  H14  C22  C23  119.39  3.000
 6X3  H14  C22  C21  119.47  3.000
 6X3  C23  C22  C21  121.15  3.000
 6X3  H15  C23  C24  121.65  3.000
 6X3  H15  C23  C22  118.11  3.000
 6X3  C24  C23  C22  120.24  3.000
 6X3  O27  C24  C25  116.21  3.000
 6X3  C25  C24  C23  118.54  3.000
 6X3  O27  C24  C23  125.25  3.000
 6X3  H16  C25  C26  119.37  3.000
 6X3  H16  C25  C24  119.38  3.000
 6X3  C26  C25  C24  121.25  3.000
 6X3  H17  C26  C25  118.24  3.000
 6X3  H17  C26  C21  121.60  3.000
 6X3  C25  C26  C21  120.15  3.000
 6X3  C28  O27  C24  120.59  3.000
 6X3  H18  C28  C33  108.25  3.000
 6X3  H18  C28  C29  109.54  3.000
 6X3  C33  C28  C29  109.64  3.000
 6X3  H18  C28  O27  110.04  3.000
 6X3  C33  C28  O27  107.08  3.000
 6X3  C29  C28  O27  112.19  3.000
 6X3  H20  C29  H19  107.49  3.000
 6X3  H20  C29  C30  109.62  3.000
 6X3  H19  C29  C30  109.15  3.000
 6X3  H20  C29  C28  108.98  3.000
 6X3  H19  C29  C28  111.51  3.000
 6X3  C30  C29  C28  110.04  3.000
 6X3  H22  C30  H21  106.49  3.000
 6X3  H22  C30  N31  108.86  3.000
 6X3  H21  C30  N31  111.31  3.000
 6X3  H22  C30  C29  109.33  3.000
 6X3  H21  C30  C29  109.39  3.000
 6X3  N31  C30  C29  111.33  3.000
 6X3  C34  N31  C32  111.24  3.000
 6X3  C32  N31  C30  111.08  3.000
 6X3  C34  N31  C30  111.27  3.000
 6X3  H25  C32  H24  106.46  3.000
 6X3  H25  C32  C33  109.34  3.000
 6X3  H24  C32  C33  109.49  3.000
 6X3  H25  C32  N31  108.81  3.000
 6X3  H24  C32  N31  111.30  3.000
 6X3  C33  C32  N31  111.31  3.000
 6X3  H27  C33  H26  107.72  3.000
 6X3  H27  C33  C32  109.50  3.000
 6X3  H26  C33  C32  109.49  3.000
 6X3  H27  C33  C28  110.42  3.000
 6X3  H26  C33  C28  109.43  3.000
 6X3  C32  C33  C28  110.25  3.000
 6X3  H30  C34  H29  107.74  3.000
 6X3  H30  C34  H28  107.67  3.000
 6X3  H29  C34  H28  107.82  3.000
 6X3  H30  C34  N31  113.13  3.000
 6X3  H29  C34  N31  110.12  3.000
 6X3  H28  C34  N31  110.18  3.000
 6X3  H4   C01  H3   108.77  3.000
 6X3  H4   C01  H2   108.16  3.000
 6X3  H3   C01  H2   109.16  3.000
 6X3  H4   C01  N02  108.18  3.000
 6X3  H3   C01  N02  111.47  3.000
 6X3  H2   C01  N02  111.01  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
 6X3  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 6X3  CONST_02  C16  C17  C18  C13    0.00   0.0  0
 6X3  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 6X3  CONST_04  C18  C13  C14  C15    0.00   0.0  0
 6X3  CONST_05  C14  C15  C16  C17    0.00   0.0  0
 6X3  CONST_06  C14  C13  C18  C17    0.00   0.0  0
 6X3  CONST_07  C24  C25  C26  C21    0.00   0.0  0
 6X3  CONST_08  C24  C23  C22  C21    0.00   0.0  0
 6X3  CONST_09  C07  C08  C09  N02    0.00   0.0  0
 6X3  CONST_10  C08  C07  C03  N02    0.00   0.0  0
 6X3  CONST_11  S06  C07  C03  N02  180.00   0.0  0
 6X3  CONST_12  C05  C04  C03  N02  180.00   0.0  0
 6X3  CONST_13  C08  C09  N02  C03    0.00   0.0  0
 6X3  CONST_14  C09  C08  C07  C03    0.00   0.0  0
 6X3  CONST_15  C05  S06  C07  C03    0.00   0.0  0
 6X3  CONST_16  S06  C05  C04  C03    0.00   0.0  0
 6X3  CONST_17  C09  N02  C03  C04  180.00   0.0  0
 6X3  CONST_18  C08  C07  C03  C04  180.00   0.0  0
 6X3  CONST_19  S06  C07  C03  C04    0.00   0.0  0
 6X3  CONST_20  C07  S06  C05  C04    0.00   0.0  0
 6X3  CONST_21  C07  C03  C04  C05    0.00   0.0  0
 6X3  CONST_22  C08  C07  S06  C05  180.00   0.0  0
 6X3  CONST_23  C09  C08  C07  S06  180.00   0.0  0
 6X3  CONST_24  C09  N02  C03  C07    0.00   0.0  0
 6X3  CONST_25  C25  C24  C23  C22    0.00   0.0  0
 6X3  CONST_26  C25  C26  C21  C22    0.00   0.0  0
 6X3  CONST_27  C26  C25  C24  C23    0.00   0.0  0
 6X3  CONST_28  C26  C21  C22  C23    0.00   0.0  0
 6X3  CONST_29  N12  C13  C14  C15  180.00   0.0  0
 6X3  CONST_30  C08  C09  N02  C01  180.00   0.0  0
 6X3  CONST_31  C07  C03  N02  C01  180.00   0.0  0
 6X3  CONST_32  C04  C03  N02  C01    0.00   0.0  0
 6X3  CONST_33  N12  C13  C18  C17  180.00   0.0  0
 6X3  CONST_34  C14  C15  C16  C19  180.00   0.0  0
 6X3  CONST_35  C18  C17  C16  C19  180.00   0.0  0
 6X3  CONST_36  C10  C09  N02  C03  180.00   0.0  0
 6X3  CONST_37  C10  C09  C08  C07  180.00   0.0  0
 6X3  CONST_38  C25  C26  C21  O20  180.00   0.0  0
 6X3  CONST_39  C23  C22  C21  O20  180.00   0.0  0
 6X3  CONST_40  O27  C24  C23  C22  180.00   0.0  0
 6X3  CONST_41  O27  C24  C25  C26  180.00   0.0  0
 6X3  CONST_42  H1   C15  C14  C13  180.00   0.0  0
 6X3  CONST_43  H5   C17  C18  C13  180.00   0.0  0
 6X3  CONST_44  H12  C14  C15  C16  180.00   0.0  0
 6X3  CONST_45  H13  C18  C17  C16  180.00   0.0  0
 6X3  CONST_46  H16  C25  C26  C21  180.00   0.0  0
 6X3  CONST_47  H15  C23  C22  C21  180.00   0.0  0
 6X3  CONST_48  H10  C08  C09  N02  180.00   0.0  0
 6X3  CONST_49  H8   C04  C03  N02    0.00   0.0  0
 6X3  CONST_50  H9   C05  C04  C03  180.00   0.0  0
 6X3  CONST_51  H17  C26  C21  C22  180.00   0.0  0
 6X3  CONST_52  H14  C22  C23  C24  180.00   0.0  0
 6X3  CONST_53  C09  C10  N12  C13  180.00   0.0  0
 6X3  CONST_54  C14  C13  N12  C10  180.00   0.0  0
 6X3  CONST_55  C18  C13  N12  C10    0.00   0.0  0
 6X3  CONST_56  H11  N12  C13  C14    0.00   0.0  0
 6X3  CONST_57  O11  C10  N12  C13    0.00   0.0  0
 6X3  Var_01    N31  C30  C29  C28  -57.28  30.0  1
 6X3  Var_02    N31  C32  C33  C28   57.15  30.0  1
 6X3  Var_03    C32  N31  C30  C29   59.37  30.0  1
 6X3  Var_04    C33  C32  N31  C30  -59.21  30.0  1
 6X3  Var_05    O20  C19  C16  C15   86.83  30.0  2
 6X3  Var_06    C26  C21  O20  C19    1.56  30.0  2
 6X3  Var_07    O11  C10  C09  N02  -20.38  30.0  2
 6X3  Var_08    H2   C01  N02  C03  125.97  30.0  2
 6X3  Var_09    H28  C34  N31  C30   58.64  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
 6X3  chir_01  C28  C29  C33  O27  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
 6X3  plan-1  C13  0.020
 6X3  plan-1  C15  0.020
 6X3  plan-1  C16  0.020
 6X3  plan-1  C17  0.020
 6X3  plan-1  C19  0.020
 6X3  plan-1  N12  0.020
 6X3  plan-1  C14  0.020
 6X3  plan-1  C18  0.020
 6X3  plan-1  H1   0.020
 6X3  plan-1  H5   0.020
 6X3  plan-1  H12  0.020
 6X3  plan-1  H13  0.020
 6X3  plan-2  C21  0.020
 6X3  plan-2  O20  0.020
 6X3  plan-2  C22  0.020
 6X3  plan-2  C23  0.020
 6X3  plan-2  C24  0.020
 6X3  plan-2  C25  0.020
 6X3  plan-2  C26  0.020
 6X3  plan-2  O27  0.020
 6X3  plan-2  H14  0.020
 6X3  plan-2  H15  0.020
 6X3  plan-2  H16  0.020
 6X3  plan-2  H17  0.020
 6X3  plan-3  N02  0.020
 6X3  plan-3  C03  0.020
 6X3  plan-3  C04  0.020
 6X3  plan-3  C05  0.020
 6X3  plan-3  S06  0.020
 6X3  plan-3  C07  0.020
 6X3  plan-3  C08  0.020
 6X3  plan-3  C09  0.020
 6X3  plan-3  C10  0.020
 6X3  plan-3  H9   0.020
 6X3  plan-3  H10  0.020
 6X3  plan-3  H8   0.020
 6X3  plan-3  C01  0.020
 6X3  plan-4  C13  0.020
 6X3  plan-4  C09  0.020
 6X3  plan-4  C10  0.020
 6X3  plan-4  O11  0.020
 6X3  plan-4  N12  0.020
 6X3  plan-4  H11  0.020

