# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:07:44 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5
#
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
 GFZ  GFZ  4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide  ligand  64  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GFZ
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
 GFZ  C4   C  CH2   0  -0.285    7.0500   0.4399  -0.4165
 GFZ  C14  C  CR16  0  -0.284    0.8538   1.2187  -1.4361
 GFZ  C5   C  CH2   0  -0.436    6.4230  -0.8440  -0.9403
 GFZ  C6   C  CT    0   0.139    4.9656  -0.9942  -0.5441
 GFZ  C11  C  CR6   0  -0.119    2.1960  -1.1504  -0.9264
 GFZ  C7   C  CH2   0  -0.446    4.8556  -0.7724   0.9619
 GFZ  C8   C  CH2   0  -0.274    5.5311   0.5135   1.4124
 GFZ  C9   C  CH2   0  -0.579    4.4009  -2.3438  -0.9663
 GFZ  C10  C  C     0   0.397    2.9145  -2.4227  -0.7413
 GFZ  C12  C  CR16  0  -0.346    0.8030  -1.1016  -0.8754
 GFZ  C13  C  CR6   0   0.087    0.1097   0.0724  -1.1205
 GFZ  N1   N  NT    0  -0.424    6.9346   0.5458   1.0307
 GFZ  N2   N  NH1   0  -0.758   -6.2171   0.1440   0.3556
 GFZ  C3   C  CH3   0  -0.684    7.5154   1.8022   3.0805
 GFZ  C1   C  CH3   0  -0.678    9.1137   1.7025   1.1878
 GFZ  C2   C  CH1   0  -0.043    7.6321   1.7229   1.5591
 GFZ  O1   O  O     0  -0.394    2.3455  -3.4613  -0.4771
 GFZ  C15  C  CR16  0  -0.338    2.2316   1.2002  -1.4721
 GFZ  C16  C  CR6   0   0.401    2.9186   0.0159  -1.2044
 GFZ  O2   O  O2    0  -0.476    4.2537   0.0498  -1.2367
 GFZ  C17  C  CR6   0   0.097   -1.3615   0.1200  -1.0482
 GFZ  C18  C  CR16  0  -0.292   -2.1037   0.8869  -1.9488
 GFZ  C19  C  CR16  0  -0.241   -3.4842   0.9272  -1.8800
 GFZ  C20  C  CR6   0  -0.056   -4.1663   0.2217  -0.8913
 GFZ  C21  C  CR16  0  -0.265   -3.4326  -0.5519   0.0054
 GFZ  C22  C  CR16  0  -0.288   -2.0516  -0.6035  -0.0756
 GFZ  C23  C  C     0   0.527   -5.6568   0.2949  -0.8718
 GFZ  O3   O  O     0  -0.457   -6.2928   0.4903  -1.8927
 GFZ  C24  C  CR6   0   0.385   -7.5691   0.1312   0.7137
 GFZ  C25  C  CR16  0  -0.310   -8.6264   0.0718  -0.1958
 GFZ  C26  C  CR16  0  -0.234   -9.9328   0.0451   0.2743
 GFZ  C27  C  CR16  0  -0.260  -10.2144   0.0767   1.6316
 GFZ  C28  C  CR16  0  -0.230   -9.1607   0.1332   2.5342
 GFZ  C29  C  CR16  0  -0.342   -7.8535   0.1604   2.0818
 GFZ  H1   H  HCH2  0   0.247    8.1011   0.4184  -0.7000
 GFZ  H2   H  HCH2  0   0.197    6.6070   1.3136  -0.9243
 GFZ  H3   H  HCR6  0   0.269    0.3441   2.1552  -1.6248
 GFZ  H4   H  HCH2  0   0.249    6.5258  -0.8875  -2.0274
 GFZ  H5   H  HCH2  0   0.239    6.9687  -1.6991  -0.5330
 GFZ  H6   H  HCH2  0   0.252    3.8142  -0.7633   1.2951
 GFZ  H7   H  HCH2  0   0.246    5.3327  -1.6209   1.4599
 GFZ  H8   H  HCH2  0   0.196    4.9828   1.3880   1.0208
 GFZ  H9   H  HCH2  0   0.248    5.4438   0.5559   2.4966
 GFZ  H10  H  HCH2  0   0.297    4.5780  -2.4998  -2.0382
 GFZ  H11  H  HCH2  0   0.282    4.9036  -3.1548  -0.4380
 GFZ  H12  H  HCR6  0   0.269    0.2649  -2.0178  -0.6654
 GFZ  H14  H  HNH1  0   0.418   -5.5816   0.1304   1.1378
 GFZ  H15  H  HCH3  0   0.236    6.5076   2.0285   3.4248
 GFZ  H16  H  HCH3  0   0.223    7.8297   0.8615   3.5358
 GFZ  H17  H  HCH3  0   0.227    8.1620   2.5933   3.4602
 GFZ  H18  H  HCH3  0   0.233    9.2923   1.8359   0.1223
 GFZ  H19  H  HCH3  0   0.227    9.6339   2.5135   1.6976
 GFZ  H20  H  HCH3  0   0.220    9.5736   0.7611   1.4955
 GFZ  H21  H  HCH1  0   0.189    7.1894   2.6425   1.1348
 GFZ  H22  H  HCR6  0   0.264    2.7864   2.1032  -1.6901
 GFZ  H23  H  HCR6  0   0.252   -1.6007   1.4412  -2.7312
 GFZ  H24  H  HCR6  0   0.258   -4.0361   1.5136  -2.6024
 GFZ  H25  H  HCR6  0   0.250   -3.9230  -1.1426   0.7693
 GFZ  H26  H  HCR6  0   0.254   -1.5065  -1.2012   0.6438
 GFZ  H27  H  HCR6  0   0.278   -8.4479   0.0464  -1.2577
 GFZ  H28  H  HCR6  0   0.248  -10.7413  -0.0018  -0.4434
 GFZ  H29  H  HCR6  0   0.243  -11.2379   0.0566   1.9808
 GFZ  H30  H  HCR6  0   0.247   -9.3518   0.1569   3.5988
 GFZ  H31  H  HCR6  0   0.255   -7.0427   0.2036   2.7997

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
 GFZ  C28  C29  aromatic  1.384  0.020  1.384
 GFZ  C28  C27  aromatic  1.389  0.020  1.389
 GFZ  O3   C23  double    1.219  0.020  1.219
 GFZ  C29  C24  aromatic  1.398  0.020  1.398
 GFZ  C27  C26  aromatic  1.386  0.020  1.386
 GFZ  C21  C22  aromatic  1.384  0.020  1.384
 GFZ  C21  C20  aromatic  1.393  0.020  1.393
 GFZ  C23  N2   single    1.358  0.020  1.358
 GFZ  C23  C20  single    1.492  0.020  1.492
 GFZ  C24  N2   single    1.399  0.020  1.399
 GFZ  C24  C25  aromatic  1.396  0.020  1.396
 GFZ  C22  C17  aromatic  1.395  0.020  1.395
 GFZ  C20  C19  aromatic  1.393  0.020  1.393
 GFZ  C26  C25  aromatic  1.389  0.020  1.389
 GFZ  O1   C10  double    1.213  0.020  1.213
 GFZ  C10  C11  single    1.473  0.020  1.473
 GFZ  C10  C9   single    1.505  0.020  1.505
 GFZ  C5   C4   single    1.522  0.020  1.522
 GFZ  C5   C6   single    1.518  0.020  1.518
 GFZ  C12  C11  aromatic  1.395  0.020  1.395
 GFZ  C12  C13  aromatic  1.385  0.020  1.385
 GFZ  C17  C13  single    1.474  0.020  1.474
 GFZ  C17  C18  aromatic  1.396  0.020  1.396
 GFZ  C19  C18  aromatic  1.383  0.020  1.383
 GFZ  C4   N1   single    1.456  0.020  1.456
 GFZ  C11  C16  aromatic  1.400  0.020  1.400
 GFZ  C13  C14  aromatic  1.403  0.020  1.403
 GFZ  C9   C6   single    1.523  0.020  1.523
 GFZ  N1   C2   single    1.467  0.020  1.467
 GFZ  N1   C8   single    1.455  0.020  1.455
 GFZ  C6   O2   single    1.441  0.020  1.441
 GFZ  C6   C7   single    1.526  0.020  1.526
 GFZ  C2   C3   single    1.528  0.020  1.528
 GFZ  C2   C1   single    1.528  0.020  1.528
 GFZ  C16  O2   single    1.336  0.020  1.336
 GFZ  C16  C15  aromatic  1.395  0.020  1.395
 GFZ  C14  C15  aromatic  1.378  0.020  1.378
 GFZ  C7   C8   single    1.521  0.020  1.521
 GFZ  C4   H1   single    0.970  0.020  1.090
 GFZ  C4   H2   single    0.970  0.020  1.090
 GFZ  C14  H3   single    0.930  0.020  1.080
 GFZ  C5   H4   single    0.970  0.020  1.090
 GFZ  C5   H5   single    0.970  0.020  1.090
 GFZ  C7   H6   single    0.970  0.020  1.090
 GFZ  C7   H7   single    0.970  0.020  1.090
 GFZ  C8   H8   single    0.970  0.020  1.090
 GFZ  C8   H9   single    0.970  0.020  1.090
 GFZ  C9   H10  single    0.970  0.020  1.090
 GFZ  C9   H11  single    0.970  0.020  1.090
 GFZ  C12  H12  single    0.930  0.020  1.080
 GFZ  N2   H14  single    0.860  0.020  1.020
 GFZ  C3   H15  single    0.970  0.020  1.090
 GFZ  C3   H16  single    0.970  0.020  1.090
 GFZ  C3   H17  single    0.970  0.020  1.090
 GFZ  C1   H18  single    0.970  0.020  1.090
 GFZ  C1   H19  single    0.970  0.020  1.090
 GFZ  C1   H20  single    0.970  0.020  1.090
 GFZ  C2   H21  single    0.970  0.020  1.090
 GFZ  C15  H22  single    0.930  0.020  1.080
 GFZ  C18  H23  single    0.930  0.020  1.080
 GFZ  C19  H24  single    0.930  0.020  1.080
 GFZ  C21  H25  single    0.930  0.020  1.080
 GFZ  C22  H26  single    0.930  0.020  1.080
 GFZ  C25  H27  single    0.930  0.020  1.080
 GFZ  C26  H28  single    0.930  0.020  1.080
 GFZ  C27  H29  single    0.930  0.020  1.080
 GFZ  C28  H30  single    0.930  0.020  1.080
 GFZ  C29  H31  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
 GFZ  H2   C4   H1   106.46  3.000
 GFZ  H2   C4   N1   111.60  3.000
 GFZ  H1   C4   N1   109.68  3.000
 GFZ  H2   C4   C5   110.13  3.000
 GFZ  H1   C4   C5   106.94  3.000
 GFZ  N1   C4   C5   111.77  3.000
 GFZ  H3   C14  C15  118.53  3.000
 GFZ  H3   C14  C13  119.76  3.000
 GFZ  C15  C14  C13  121.68  3.000
 GFZ  H5   C5   H4   107.02  3.000
 GFZ  H5   C5   C6   107.74  3.000
 GFZ  H4   C5   C6   110.24  3.000
 GFZ  H5   C5   C4   109.03  3.000
 GFZ  H4   C5   C4   109.71  3.000
 GFZ  C6   C5   C4   112.91  3.000
 GFZ  O2   C6   C9   109.00  3.000
 GFZ  O2   C6   C7   109.47  3.000
 GFZ  C9   C6   C7   112.07  3.000
 GFZ  C7   C6   C5   108.21  3.000
 GFZ  O2   C6   C5   106.10  3.000
 GFZ  C9   C6   C5   111.81  3.000
 GFZ  C16  C11  C12  119.58  3.000
 GFZ  C16  C11  C10  119.53  3.000
 GFZ  C12  C11  C10  120.85  3.000
 GFZ  H7   C7   H6   106.45  3.000
 GFZ  H7   C7   C8   109.11  3.000
 GFZ  H6   C7   C8   109.01  3.000
 GFZ  H7   C7   C6   107.77  3.000
 GFZ  H6   C7   C6   111.75  3.000
 GFZ  C8   C7   C6   112.53  3.000
 GFZ  H9   C8   H8   106.42  3.000
 GFZ  H9   C8   N1   109.75  3.000
 GFZ  H8   C8   N1   111.63  3.000
 GFZ  H9   C8   C7   107.00  3.000
 GFZ  H8   C8   C7   110.12  3.000
 GFZ  N1   C8   C7   111.69  3.000
 GFZ  H11  C9   H10  107.03  3.000
 GFZ  H11  C9   C10  110.10  3.000
 GFZ  H10  C9   C10  107.32  3.000
 GFZ  H11  C9   C6   110.72  3.000
 GFZ  H10  C9   C6   109.69  3.000
 GFZ  C10  C9   C6   111.79  3.000
 GFZ  O1   C10  C9   122.72  3.000
 GFZ  C9   C10  C11  114.68  3.000
 GFZ  O1   C10  C11  122.55  3.000
 GFZ  H12  C12  C13  120.17  3.000
 GFZ  H12  C12  C11  118.27  3.000
 GFZ  C13  C12  C11  121.53  3.000
 GFZ  C17  C13  C12  121.22  3.000
 GFZ  C17  C13  C14  120.94  3.000
 GFZ  C12  C13  C14  117.84  3.000
 GFZ  C2   N1   C8   112.46  3.000
 GFZ  C8   N1   C4   109.62  3.000
 GFZ  C2   N1   C4   112.26  3.000
 GFZ  H14  N2   C24  114.25  3.000
 GFZ  H14  N2   C23  116.28  3.000
 GFZ  C24  N2   C23  129.16  3.000
 GFZ  H17  C3   H16  108.03  3.000
 GFZ  H17  C3   H15  106.74  3.000
 GFZ  H16  C3   H15  108.29  3.000
 GFZ  H17  C3   C2   109.83  3.000
 GFZ  H16  C3   C2   110.41  3.000
 GFZ  H15  C3   C2   113.35  3.000
 GFZ  H20  C1   H19  107.98  3.000
 GFZ  H20  C1   H18  108.20  3.000
 GFZ  H19  C1   H18  106.76  3.000
 GFZ  H20  C1   C2   110.58  3.000
 GFZ  H19  C1   C2   109.83  3.000
 GFZ  H18  C1   C2   113.29  3.000
 GFZ  H21  C2   C1   107.83  3.000
 GFZ  H21  C2   C3   107.96  3.000
 GFZ  C1   C2   C3   108.47  3.000
 GFZ  H21  C2   N1   109.82  3.000
 GFZ  C1   C2   N1   111.28  3.000
 GFZ  C3   C2   N1   111.35  3.000
 GFZ  H22  C15  C16  119.65  3.000
 GFZ  H22  C15  C14  120.44  3.000
 GFZ  C16  C15  C14  119.91  3.000
 GFZ  O2   C16  C15  117.77  3.000
 GFZ  C15  C16  C11  119.42  3.000
 GFZ  O2   C16  C11  122.81  3.000
 GFZ  C16  O2   C6   117.63  3.000
 GFZ  C22  C17  C18  118.14  3.000
 GFZ  C18  C17  C13  121.11  3.000
 GFZ  C22  C17  C13  120.75  3.000
 GFZ  H23  C18  C19  119.00  3.000
 GFZ  H23  C18  C17  120.02  3.000
 GFZ  C19  C18  C17  120.97  3.000
 GFZ  H24  C19  C20  119.91  3.000
 GFZ  H24  C19  C18  119.47  3.000
 GFZ  C20  C19  C18  120.62  3.000
 GFZ  C23  C20  C21  123.01  3.000
 GFZ  C23  C20  C19  118.25  3.000
 GFZ  C21  C20  C19  118.70  3.000
 GFZ  H25  C21  C22  118.21  3.000
 GFZ  H25  C21  C20  121.22  3.000
 GFZ  C22  C21  C20  120.56  3.000
 GFZ  H26  C22  C21  118.95  3.000
 GFZ  H26  C22  C17  120.04  3.000
 GFZ  C21  C22  C17  121.00  3.000
 GFZ  O3   C23  C20  121.21  3.000
 GFZ  C20  C23  N2   114.74  3.000
 GFZ  O3   C23  N2   124.04  3.000
 GFZ  C29  C24  C25  118.99  3.000
 GFZ  C25  C24  N2   124.45  3.000
 GFZ  C29  C24  N2   116.56  3.000
 GFZ  H27  C25  C26  119.28  3.000
 GFZ  H27  C25  C24  121.19  3.000
 GFZ  C26  C25  C24  119.52  3.000
 GFZ  H28  C26  C27  119.91  3.000
 GFZ  H28  C26  C25  118.63  3.000
 GFZ  C27  C26  C25  121.46  3.000
 GFZ  H29  C27  C28  120.59  3.000
 GFZ  H29  C27  C26  120.52  3.000
 GFZ  C28  C27  C26  118.89  3.000
 GFZ  H30  C28  C29  119.22  3.000
 GFZ  H30  C28  C27  120.43  3.000
 GFZ  C29  C28  C27  120.35  3.000
 GFZ  H31  C29  C28  119.41  3.000
 GFZ  H31  C29  C24  119.80  3.000
 GFZ  C28  C29  C24  120.79  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
 GFZ  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 GFZ  CONST_04  C11  C16  C15  C14     0.00   0.0  0
 GFZ  CONST_05  C17  C13  C12  C11   180.00   0.0  0
 GFZ  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 GFZ  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 GFZ  CONST_10  C16  C11  C12  C13     0.00   0.0  0
 GFZ  CONST_11  C21  C22  C17  C13   180.00   0.0  0
 GFZ  CONST_12  C19  C18  C17  C13   180.00   0.0  0
 GFZ  CONST_13  C16  C15  C14  C13     0.00   0.0  0
 GFZ  CONST_14  C17  C13  C14  C15   180.00   0.0  0
 GFZ  CONST_15  C20  C21  C22  C17     0.00   0.0  0
 GFZ  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 GFZ  CONST_17  C21  C22  C17  C18     0.00   0.0  0
 GFZ  CONST_18  C21  C20  C19  C18     0.00   0.0  0
 GFZ  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 GFZ  CONST_20  C22  C17  C18  C19     0.00   0.0  0
 GFZ  CONST_21  C27  C28  C29  C24     0.00   0.0  0
 GFZ  CONST_22  C27  C26  C25  C24     0.00   0.0  0
 GFZ  CONST_23  C28  C29  C24  C25     0.00   0.0  0
 GFZ  CONST_24  C28  C27  C26  C25     0.00   0.0  0
 GFZ  CONST_25  C29  C28  C27  C26     0.00   0.0  0
 GFZ  CONST_26  C29  C24  C25  C26     0.00   0.0  0
 GFZ  CONST_27  C28  C29  C24  N2    180.00   0.0  0
 GFZ  CONST_28  C26  C25  C24  N2    180.00   0.0  0
 GFZ  CONST_29  C23  C20  C19  C18   180.00   0.0  0
 GFZ  CONST_30  C23  C20  C21  C22   180.00   0.0  0
 GFZ  CONST_31  H12  C12  C13  C14   180.00   0.0  0
 GFZ  CONST_32  H22  C15  C16  C11   180.00   0.0  0
 GFZ  CONST_33  H3   C14  C13  C12   180.00   0.0  0
 GFZ  CONST_34  H26  C22  C17  C13     0.00   0.0  0
 GFZ  CONST_35  H23  C18  C17  C13     0.00   0.0  0
 GFZ  CONST_36  H25  C21  C22  C17   180.00   0.0  0
 GFZ  CONST_37  H24  C19  C18  C17   180.00   0.0  0
 GFZ  CONST_38  H30  C28  C29  C24   180.00   0.0  0
 GFZ  CONST_39  H28  C26  C25  C24   180.00   0.0  0
 GFZ  CONST_40  H31  C29  C24  C25   180.00   0.0  0
 GFZ  CONST_41  H29  C27  C26  C25   180.00   0.0  0
 GFZ  CONST_42  H27  C25  C26  C27   180.00   0.0  0
 GFZ  CONST_43  C24  N2   C23  C20   180.00   0.0  0
 GFZ  CONST_44  C29  C24  N2   C23   180.00   0.0  0
 GFZ  CONST_45  C25  C24  N2   C23     0.00   0.0  0
 GFZ  CONST_46  H14  N2   C24  C25   180.00   0.0  0
 GFZ  CONST_47  C24  N2   C23  O3      0.00   0.0  0
 GFZ  Var_01    C9   C6   C5   C4   -174.59  30.0  3
 GFZ  Var_02    C7   C8   N1   C4     59.45  30.0  1
 GFZ  Var_03    C8   N1   C4   C5    -59.01  30.0  1
 GFZ  Var_04    C10  C9   C6   C5   -172.35  30.0  1
 GFZ  Var_05    C8   C7   C6   C5     50.96  30.0  3
 GFZ  Var_06    N1   C4   C5   C6     56.44  30.0  1
 GFZ  Var_07    C11  C10  C9   C6     33.33  30.0  1
 GFZ  Var_08    C11  C16  O2   C6    -20.98  30.0  1
 GFZ  Var_09    N1   C8   C7   C6    -57.05  30.0  1
 GFZ  Var_10    C12  C11  C10  C9    173.87  30.0  1
 GFZ  Var_11    C3   C2   N1   C4   -179.15  30.0  3
 GFZ  Var_12    C21  C20  C23  N2     30.79  30.0  2
 GFZ  Var_13    H15  C3   C2   N1    -69.20  30.0  3
 GFZ  Var_14    H18  C1   C2   N1     68.06  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
 GFZ  plan-1  C13  0.020
 GFZ  plan-1  C17  0.020
 GFZ  plan-1  C18  0.020
 GFZ  plan-1  C19  0.020
 GFZ  plan-1  C20  0.020
 GFZ  plan-1  C21  0.020
 GFZ  plan-1  C22  0.020
 GFZ  plan-1  C23  0.020
 GFZ  plan-1  H23  0.020
 GFZ  plan-1  H24  0.020
 GFZ  plan-1  H25  0.020
 GFZ  plan-1  H26  0.020
 GFZ  plan-2  C14  0.020
 GFZ  plan-2  C11  0.020
 GFZ  plan-2  C10  0.020
 GFZ  plan-2  C12  0.020
 GFZ  plan-2  C13  0.020
 GFZ  plan-2  C15  0.020
 GFZ  plan-2  C16  0.020
 GFZ  plan-2  O2   0.020
 GFZ  plan-2  C17  0.020
 GFZ  plan-2  H3   0.020
 GFZ  plan-2  H12  0.020
 GFZ  plan-2  H22  0.020
 GFZ  plan-3  N2   0.020
 GFZ  plan-3  C24  0.020
 GFZ  plan-3  C25  0.020
 GFZ  plan-3  C26  0.020
 GFZ  plan-3  C27  0.020
 GFZ  plan-3  C28  0.020
 GFZ  plan-3  C29  0.020
 GFZ  plan-3  H27  0.020
 GFZ  plan-3  H28  0.020
 GFZ  plan-3  H29  0.020
 GFZ  plan-3  H30  0.020
 GFZ  plan-3  H31  0.020
 GFZ  plan-4  N2   0.020
 GFZ  plan-4  C20  0.020
 GFZ  plan-4  C23  0.020
 GFZ  plan-4  O3   0.020
 GFZ  plan-4  C24  0.020
 GFZ  plan-4  H14  0.020
 GFZ  plan-5  C11  0.020
 GFZ  plan-5  C9   0.020
 GFZ  plan-5  C10  0.020
 GFZ  plan-5  O1   0.020

