# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:08:33 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6
#
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
 H7Q  H7Q  5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine  ligand  65  32  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H7Q
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
 H7Q  N1   N  N     0  -0.520   2.7989   3.2845  -0.0334
 H7Q  C4   C  CH2   0  -0.445   5.6499   1.7271   1.3623
 H7Q  C5   C  CR5   0   0.491   4.0894   3.3260   0.0837
 H7Q  C6   C  CR56  0   0.231   2.4648   1.9280  -0.1005
 H7Q  C7   C  CR16  0  -0.488   1.1877   1.3948  -0.2357
 H7Q  C8   C  CR6   0   0.296   1.0419   0.0117  -0.2772
 H7Q  C10  C  CR16  0  -0.474   3.4377  -0.2795  -0.0469
 H7Q  C13  C  CH1   0  -0.279   2.4367  -4.4548  -0.1684
 H7Q  C15  C  CH2   0  -0.494   3.1441  -5.5468   0.5744
 H7Q  C17  C  CH2   0  -0.469  -2.4912  -0.7807  -0.7325
 H7Q  C20  C  CR56  0   0.080  -6.4909  -0.5128   0.6087
 H7Q  C21  C  CR16  0  -0.326  -7.0857  -0.3707   1.8504
 H7Q  C22  C  CR16  0  -0.259  -8.0883   0.5840   2.0046
 H7Q  C24  C  CR16  0  -0.325  -7.8896   1.2180  -0.3200
 H7Q  C26  C  CH2   0  -0.350  -6.0824  -0.1376  -1.6695
 H7Q  N    N  NH2   0  -0.833   4.7913   4.4584   0.1797
 H7Q  C    C  CH2   0  -0.451   7.1011   1.7386   0.8835
 H7Q  C1   C  CH2   0  -0.441   7.0047   1.1251  -0.5073
 H7Q  C11  C  CR56  0   0.148   3.5720   1.0973  -0.0143
 H7Q  C12  C  CH2   0  -0.180   2.9849  -3.0649  -0.0932
 H7Q  C14  C  CH2   0  -0.482   1.8076  -5.0623   1.0467
 H7Q  C16  C  CH2   0  -0.169  -1.3132   0.1560  -0.5637
 H7Q  C18  C  CH2   0  -0.277  -3.7817   0.0087  -0.9070
 H7Q  C19  C  CH2   0  -0.363  -5.4116  -1.4519   0.1335
 H7Q  C2   C  CH2   0  -0.434   5.7800   1.8188  -1.0979
 H7Q  C23  C  CR16  0  -0.260  -8.4864   1.3713   0.9293
 H7Q  C25  C  CR56  0   0.073  -6.8891   0.2730  -0.4648
 H7Q  C3   C  CR5   0  -0.247   4.7855   1.9725   0.0916
 H7Q  C9   C  CR6   0   0.290   2.1674  -0.8328  -0.1776
 H7Q  N2   N  NR5   0  -0.431  -4.9306  -0.8632  -1.1226
 H7Q  O1   O  O2    0  -0.475  -0.1427  -0.6238  -0.4060
 H7Q  H6   H  HCH2  0   0.249   5.4100   0.7419   1.7669
 H7Q  H7   H  HCH2  0   0.255   5.4480   2.4514   2.1528
 H7Q  H10  H  HCR6  0   0.270   0.3351   2.0571  -0.3041
 H7Q  H11  H  HCR6  0   0.269   4.3134  -0.9127   0.0271
 H7Q  H14  H  HCH1  0   0.263   2.0088  -4.7268  -1.1279
 H7Q  H17  H  HCH2  0   0.255   3.2024  -6.5203   0.1057
 H7Q  H18  H  HCH2  0   0.248   4.0177  -5.2833   1.1584
 H7Q  H22  H  HCH2  0   0.234  -2.3421  -1.4157  -1.6090
 H7Q  H21  H  HCH2  0   0.235  -2.5554  -1.4389   0.1383
 H7Q  H28  H  HCR6  0   0.252  -8.5595   0.7172   2.9702
 H7Q  H30  H  HCR6  0   0.247  -8.2033   1.8340  -1.1543
 H7Q  H32  H  HCH2  0   0.254  -6.6768  -0.8034  -2.3064
 H7Q  H31  H  HCH2  0   0.250  -5.7649   0.6983  -2.2942
 H7Q  H9   H  HNH2  0   0.398   4.3264   5.3498   0.2100
 H7Q  H8   H  HNH2  0   0.406   5.7840   4.4517   0.3315
 H7Q  H1   H  HCH2  0   0.225   7.4793   2.7633   0.8107
 H7Q  H    H  HCH2  0   0.242   7.7645   1.1957   1.5578
 H7Q  H3   H  HCH2  0   0.240   7.8990   1.2730  -1.1139
 H7Q  H2   H  HCH2  0   0.228   6.8343   0.0473  -0.4298
 H7Q  H13  H  HCH2  0   0.214   3.5044  -2.9175   0.8629
 H7Q  H12  H  HCH2  0   0.227   3.7180  -2.8984  -0.8921
 H7Q  H16  H  HCH2  0   0.247   1.7737  -4.4655   1.9504
 H7Q  H15  H  HCH2  0   0.253   0.9493  -5.7066   0.9079
 H7Q  H19  H  HCH2  0   0.218  -1.2206   0.8108  -1.4392
 H7Q  H20  H  HCH2  0   0.218  -1.4646   0.8015   0.3100
 H7Q  H24  H  HCH2  0   0.203  -3.9222   0.6876  -0.0494
 H7Q  H23  H  HCH2  0   0.235  -3.6761   0.6468  -1.7877
 H7Q  H25  H  HCH2  0   0.253  -4.6024  -1.5818   0.8534
 H7Q  H26  H  HCH2  0   0.255  -5.8309  -2.4478  -0.0506
 H7Q  H4   H  HCH2  0   0.241   6.0705   2.8034  -1.4741
 H7Q  H5   H  HCH2  0   0.252   5.3307   1.2792  -1.9314
 H7Q  H29  H  HCR6  0   0.252  -9.2643   2.1119   1.0647
 H7Q  O    O  O2    0  -0.474   1.9028  -2.1597  -0.2160
 H7Q  H27  H  HCR6  0   0.247  -6.7804  -0.9826   2.6908

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
 H7Q  C2   C1   single    1.526  0.020  1.526
 H7Q  C2   C3   single    1.558  0.020  1.558
 H7Q  N    C5   single    1.336  0.020  1.336
 H7Q  C5   N1   double    1.296  0.020  1.296
 H7Q  C5   C3   single    1.522  0.020  1.522
 H7Q  N1   C6   single    1.399  0.020  1.399
 H7Q  C1   C    single    1.523  0.020  1.523
 H7Q  C6   C7   aromatic  1.390  0.020  1.390
 H7Q  C6   C11  aromatic  1.387  0.020  1.387
 H7Q  C3   C11  single    1.500  0.020  1.500
 H7Q  C3   C4   single    1.556  0.020  1.556
 H7Q  C14  C13  single    1.497  0.020  1.497
 H7Q  C14  C15  single    1.498  0.020  1.498
 H7Q  C7   C8   aromatic  1.391  0.020  1.391
 H7Q  C11  C10  aromatic  1.384  0.020  1.384
 H7Q  C13  C15  single    1.498  0.020  1.498
 H7Q  C13  C12  single    1.496  0.020  1.496
 H7Q  C8   O1   single    1.350  0.020  1.350
 H7Q  C8   C9   aromatic  1.411  0.020  1.411
 H7Q  C10  C9   aromatic  1.392  0.020  1.392
 H7Q  C    C4   single    1.528  0.020  1.528
 H7Q  O1   C16  single    1.415  0.020  1.415
 H7Q  C9   O    single    1.354  0.020  1.354
 H7Q  C16  C17  single    1.515  0.020  1.515
 H7Q  O    C12  single    1.416  0.020  1.416
 H7Q  C17  C18  single    1.523  0.020  1.523
 H7Q  C24  C25  aromatic  1.384  0.020  1.384
 H7Q  C24  C23  aromatic  1.393  0.020  1.393
 H7Q  C26  C25  single    1.507  0.020  1.507
 H7Q  C26  N2   single    1.467  0.020  1.467
 H7Q  C25  C20  aromatic  1.389  0.020  1.389
 H7Q  C23  C22  aromatic  1.391  0.020  1.391
 H7Q  N2   C18  single    1.458  0.020  1.458
 H7Q  N2   C19  single    1.468  0.020  1.468
 H7Q  C20  C19  single    1.507  0.020  1.507
 H7Q  C20  C21  aromatic  1.384  0.020  1.384
 H7Q  C22  C21  aromatic  1.393  0.020  1.393
 H7Q  C4   H6   single    0.970  0.020  1.090
 H7Q  C4   H7   single    0.970  0.020  1.090
 H7Q  C7   H10  single    0.930  0.020  1.080
 H7Q  C10  H11  single    0.930  0.020  1.080
 H7Q  C13  H14  single    0.970  0.020  1.090
 H7Q  C15  H17  single    0.970  0.020  1.090
 H7Q  C15  H18  single    0.970  0.020  1.090
 H7Q  C17  H22  single    0.970  0.020  1.090
 H7Q  C17  H21  single    0.970  0.020  1.090
 H7Q  C21  H27  single    0.930  0.020  1.080
 H7Q  C22  H28  single    0.930  0.020  1.080
 H7Q  C24  H30  single    0.930  0.020  1.080
 H7Q  C26  H32  single    0.970  0.020  1.090
 H7Q  C26  H31  single    0.970  0.020  1.090
 H7Q  N    H9   single    0.860  0.020  1.020
 H7Q  N    H8   single    0.860  0.020  1.020
 H7Q  C    H1   single    0.970  0.020  1.090
 H7Q  C    H    single    0.970  0.020  1.090
 H7Q  C1   H3   single    0.970  0.020  1.090
 H7Q  C1   H2   single    0.970  0.020  1.090
 H7Q  C12  H13  single    0.970  0.020  1.090
 H7Q  C12  H12  single    0.970  0.020  1.090
 H7Q  C14  H16  single    0.970  0.020  1.090
 H7Q  C14  H15  single    0.970  0.020  1.090
 H7Q  C16  H19  single    0.970  0.020  1.090
 H7Q  C16  H20  single    0.970  0.020  1.090
 H7Q  C18  H24  single    0.970  0.020  1.090
 H7Q  C18  H23  single    0.970  0.020  1.090
 H7Q  C19  H25  single    0.970  0.020  1.090
 H7Q  C19  H26  single    0.970  0.020  1.090
 H7Q  C2   H4   single    0.970  0.020  1.090
 H7Q  C2   H5   single    0.970  0.020  1.090
 H7Q  C23  H29  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
 H7Q  C6   N1   C5   105.85  3.000
 H7Q  H7   C4   H6   106.85  3.000
 H7Q  H7   C4   C3   112.59  3.000
 H7Q  H6   C4   C3   108.84  3.000
 H7Q  H7   C4   C    113.44  3.000
 H7Q  H6   C4   C    109.36  3.000
 H7Q  C3   C4   C    105.69  3.000
 H7Q  C3   C5   N    120.88  3.000
 H7Q  C3   C5   N1   115.29  3.000
 H7Q  N    C5   N1   123.83  3.000
 H7Q  C11  C6   C7   120.64  3.000
 H7Q  C11  C6   N1   112.78  3.000
 H7Q  C7   C6   N1   126.57  3.000
 H7Q  H10  C7   C8   121.60  3.000
 H7Q  H10  C7   C6   119.69  3.000
 H7Q  C8   C7   C6   118.71  3.000
 H7Q  O1   C8   C9   115.14  3.000
 H7Q  C9   C8   C7   120.62  3.000
 H7Q  O1   C8   C7   124.24  3.000
 H7Q  H11  C10  C9   120.79  3.000
 H7Q  H11  C10  C11  120.11  3.000
 H7Q  C9   C10  C11  119.10  3.000
 H7Q  H14  C13  C14  116.76  3.000
 H7Q  H14  C13  C12  114.95  3.000
 H7Q  C14  C13  C12  119.35  3.000
 H7Q  H14  C13  C15  116.22  3.000
 H7Q  C12  C13  C15  118.63  3.000
 H7Q  C14  C13  C15   60.01  3.000
 H7Q  H18  C15  H17  114.13  3.000
 H7Q  H18  C15  C14  118.09  3.000
 H7Q  H17  C15  C14  118.39  3.000
 H7Q  H18  C15  C13  118.09  3.000
 H7Q  H17  C15  C13  117.80  3.000
 H7Q  C14  C15  C13   59.96  3.000
 H7Q  H21  C17  H22  107.28  3.000
 H7Q  H21  C17  C18  110.70  3.000
 H7Q  H22  C17  C18  108.96  3.000
 H7Q  H21  C17  C16  109.22  3.000
 H7Q  H22  C17  C16  110.05  3.000
 H7Q  C18  C17  C16  110.56  3.000
 H7Q  C25  C20  C19  108.31  3.000
 H7Q  C19  C20  C21  130.88  3.000
 H7Q  C25  C20  C21  120.81  3.000
 H7Q  H27  C21  C22  120.27  3.000
 H7Q  H27  C21  C20  121.11  3.000
 H7Q  C22  C21  C20  118.62  3.000
 H7Q  H28  C22  C23  119.69  3.000
 H7Q  H28  C22  C21  119.75  3.000
 H7Q  C23  C22  C21  120.55  3.000
 H7Q  H30  C24  C25  121.13  3.000
 H7Q  H30  C24  C23  120.27  3.000
 H7Q  C25  C24  C23  118.60  3.000
 H7Q  H31  C26  H32  106.89  3.000
 H7Q  H31  C26  N2   111.35  3.000
 H7Q  H32  C26  N2   109.99  3.000
 H7Q  H31  C26  C25  113.89  3.000
 H7Q  H32  C26  C25  109.85  3.000
 H7Q  N2   C26  C25  104.89  3.000
 H7Q  H8   N    H9   117.27  3.000
 H7Q  H8   N    C5   121.65  3.000
 H7Q  H9   N    C5   120.70  3.000
 H7Q  H    C    H1   107.27  3.000
 H7Q  H    C    C1   113.74  3.000
 H7Q  H1   C    C1   109.76  3.000
 H7Q  H    C    C4   112.35  3.000
 H7Q  H1   C    C4   110.85  3.000
 H7Q  C1   C    C4   102.88  3.000
 H7Q  H2   C1   H3   107.51  3.000
 H7Q  H2   C1   C2   110.50  3.000
 H7Q  H3   C1   C2   112.40  3.000
 H7Q  H2   C1   C    110.00  3.000
 H7Q  H3   C1   C    113.66  3.000
 H7Q  C2   C1   C    102.77  3.000
 H7Q  C3   C11  C10  131.35  3.000
 H7Q  C10  C11  C6   121.14  3.000
 H7Q  C3   C11  C6   107.51  3.000
 H7Q  H12  C12  H13  107.32  3.000
 H7Q  H12  C12  O    110.52  3.000
 H7Q  H13  C12  O    110.56  3.000
 H7Q  H12  C12  C13  110.44  3.000
 H7Q  H13  C12  C13  109.99  3.000
 H7Q  O    C12  C13  108.03  3.000
 H7Q  H15  C14  H16  114.21  3.000
 H7Q  H15  C14  C15  118.34  3.000
 H7Q  H16  C14  C15  117.97  3.000
 H7Q  H15  C14  C13  118.08  3.000
 H7Q  H16  C14  C13  117.81  3.000
 H7Q  C15  C14  C13   60.03  3.000
 H7Q  H20  C16  H19  107.22  3.000
 H7Q  H20  C16  O1   110.47  3.000
 H7Q  H19  C16  O1   110.36  3.000
 H7Q  H20  C16  C17  110.21  3.000
 H7Q  H19  C16  C17  110.23  3.000
 H7Q  O1   C16  C17  108.35  3.000
 H7Q  H23  C18  H24  106.24  3.000
 H7Q  H23  C18  N2   107.83  3.000
 H7Q  H24  C18  N2   112.50  3.000
 H7Q  H23  C18  C17  108.25  3.000
 H7Q  H24  C18  C17  109.75  3.000
 H7Q  N2   C18  C17  112.00  3.000
 H7Q  H26  C19  H25  106.64  3.000
 H7Q  H26  C19  N2   110.24  3.000
 H7Q  H25  C19  N2   111.68  3.000
 H7Q  H26  C19  C20  110.19  3.000
 H7Q  H25  C19  C20  113.41  3.000
 H7Q  N2   C19  C20  104.74  3.000
 H7Q  H5   C2   H4   106.99  3.000
 H7Q  H5   C2   C3   111.69  3.000
 H7Q  H4   C2   C3   110.09  3.000
 H7Q  H5   C2   C1   113.69  3.000
 H7Q  H4   C2   C1   109.22  3.000
 H7Q  C3   C2   C1   105.16  3.000
 H7Q  H29  C23  C24  119.69  3.000
 H7Q  H29  C23  C22  119.75  3.000
 H7Q  C24  C23  C22  120.56  3.000
 H7Q  C26  C25  C24  131.05  3.000
 H7Q  C26  C25  C20  108.08  3.000
 H7Q  C24  C25  C20  120.86  3.000
 H7Q  C2   C3   C11  113.89  3.000
 H7Q  C11  C3   C5    98.54  3.000
 H7Q  C2   C3   C5   112.07  3.000
 H7Q  C11  C3   C4   114.52  3.000
 H7Q  C5   C3   C4   113.48  3.000
 H7Q  C2   C3   C4   104.67  3.000
 H7Q  O    C9   C10  124.80  3.000
 H7Q  O    C9   C8   115.40  3.000
 H7Q  C10  C9   C8   119.80  3.000
 H7Q  C19  N2   C18  111.80  3.000
 H7Q  C19  N2   C26  105.07  3.000
 H7Q  C18  N2   C26  112.20  3.000
 H7Q  C16  O1   C8   118.47  3.000
 H7Q  C9   O    C12  118.35  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
 H7Q  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 H7Q  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 H7Q  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 H7Q  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 H7Q  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 H7Q  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 H7Q  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 H7Q  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 H7Q  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 H7Q  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 H7Q  CONST_11  C25  C24  C23  C22     0.00   0.0  0
 H7Q  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 H7Q  CONST_13  C3   C5   N1   C6      0.00   0.0  0
 H7Q  CONST_14  O1   C8   C7   C6    180.00   0.0  0
 H7Q  CONST_15  O    C9   C8   C7    180.00   0.0  0
 H7Q  CONST_16  O1   C8   C9   C10   180.00   0.0  0
 H7Q  CONST_17  C11  C10  C9   O     180.00   0.0  0
 H7Q  CONST_18  N    C5   N1   C6    180.00   0.0  0
 H7Q  CONST_19  H10  C7   C6   N1      0.00   0.0  0
 H7Q  CONST_20  H11  C10  C11  C6    180.00   0.0  0
 H7Q  CONST_21  H30  C24  C25  C20   180.00   0.0  0
 H7Q  CONST_22  H28  C22  C21  C20   180.00   0.0  0
 H7Q  CONST_23  H29  C23  C22  C21   180.00   0.0  0
 H7Q  CONST_24  H27  C21  C20  C19     0.00   0.0  0
 H7Q  CONST_25  H9   N    C5   N1      0.00   0.0  0
 H7Q  CONST_26  H8   N    C5   N1    180.00   0.0  0
 H7Q  Var_01    C1   C2   C3   C4     15.57  30.0  3
 H7Q  Var_02    C2   C1   C    C4     43.77  30.0  1
 H7Q  Var_03    C    C4   C3   C5   -111.12  30.0  3
 H7Q  Var_04    N2   C26  C25  C20   -18.15  30.0  1
 H7Q  Var_05    C26  N2   C19  C20   -28.73  30.0  1
 H7Q  Var_06    N2   C19  C20  C21  -163.35  30.0  1
 H7Q  Var_07    C3   C2   C1   C     -36.75  30.0  1
 H7Q  Var_08    C3   C4   C    C1    -34.06  30.0  1
 H7Q  Var_09    C25  C26  N2   C19    28.90  30.0  1
 H7Q  Var_10    C12  C13  C14  C15  -108.07  30.0  1
 H7Q  Var_11    H17  C15  C14  C13  -107.45  30.0  1
 H7Q  Var_12    O    C12  C13  C15  -149.81  30.0  3
 H7Q  Var_13    C9   C8   O1   C16  -177.59  30.0  1
 H7Q  Var_14    C17  C16  O1   C8    178.13  30.0  3
 H7Q  Var_15    N2   C18  C17  C16   177.85  30.0  3
 H7Q  Var_16    O1   C16  C17  C18  -179.99  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
 H7Q  chir_01  C13  C14  C15  C12  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
 H7Q  plan-1  C20  0.020
 H7Q  plan-1  C21  0.020
 H7Q  plan-1  C22  0.020
 H7Q  plan-1  C24  0.020
 H7Q  plan-1  C26  0.020
 H7Q  plan-1  C19  0.020
 H7Q  plan-1  C23  0.020
 H7Q  plan-1  C25  0.020
 H7Q  plan-1  H28  0.020
 H7Q  plan-1  H30  0.020
 H7Q  plan-1  H29  0.020
 H7Q  plan-1  H27  0.020
 H7Q  plan-2  N1   0.020
 H7Q  plan-2  C4   0.020
 H7Q  plan-2  C5   0.020
 H7Q  plan-2  C6   0.020
 H7Q  plan-2  C7   0.020
 H7Q  plan-2  C8   0.020
 H7Q  plan-2  C10  0.020
 H7Q  plan-2  N    0.020
 H7Q  plan-2  C11  0.020
 H7Q  plan-2  C2   0.020
 H7Q  plan-2  C3   0.020
 H7Q  plan-2  C9   0.020
 H7Q  plan-2  O1   0.020
 H7Q  plan-2  H10  0.020
 H7Q  plan-2  H11  0.020
 H7Q  plan-2  H9   0.020
 H7Q  plan-2  H8   0.020
 H7Q  plan-2  O    0.020

