# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 22:18:38 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
#
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
 4QD  4QD  8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one  ligand  75  37  .  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_4QD
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
 4QD  C1   C  CR5   0   0.021  -1.7754  -1.5514  -0.0924
 4QD  N2   N  NR5   0  -0.643  -3.0428  -2.0564  -0.6198
 4QD  C3   C  CR5   0   0.607  -3.7667  -0.9932  -1.1696
 4QD  N4   N  N     0  -0.537  -3.1107   0.1927  -0.9656
 4QD  C5   C  CR5   0   0.528  -2.0063  -0.0713  -0.3284
 4QD  C6   C  CH2   0  -0.492  -1.5694  -1.8306   1.4132
 4QD  C7   C  CH2   0  -0.287  -0.1055  -2.0915   1.7372
 4QD  N8   N  NT    0  -0.448   0.7468  -1.1770   0.9898
 4QD  C9   C  CH2   0  -0.293   0.7868  -1.5463  -0.4243
 4QD  C10  C  CH2   0  -0.472  -0.5788  -2.0129  -0.9499
 4QD  O11  O  O     0  -0.484  -4.8305  -1.0911  -1.7482
 4QD  N12  N  NH1   0  -0.640  -1.1382   0.8147   0.1017
 4QD  C13  C  CR6   0   0.389  -3.4486  -3.3924  -0.5647
 4QD  C14  C  CH1   0  -0.087  -1.2958   2.2553   0.0023
 4QD  C15  C  CH2   0  -0.443  -1.1557   2.8794   1.3898
 4QD  C16  C  CH2   0  -0.434  -1.2653   4.3986   1.3256
 4QD  C17  C  CH2   0  -0.444  -0.2377   4.9788   0.3612
 4QD  C18  C  CH2   0  -0.445  -0.3923   4.3694  -1.0278
 4QD  C19  C  CH2   0  -0.435  -0.2883   2.8483  -0.9811
 4QD  C20  C  CR16  0  -0.349  -2.5894  -4.3894  -0.0771
 4QD  C21  C  CR16  0  -0.238  -2.9965  -5.7114  -0.0028
 4QD  C22  C  CR16  0  -0.437  -4.2620  -6.1072  -0.4044
 4QD  C23  C  CR6   0   0.564  -5.0945  -5.1144  -0.8762
 4QD  C24  C  CR16  0  -0.511  -4.7332  -3.7866  -0.9659
 4QD  F25  F  F     0  -0.320  -6.3356  -5.4477  -1.2725
 4QD  C26  C  CH2   0  -0.338   2.0836  -1.1269   1.5697
 4QD  C27  C  CR6   0   0.110   3.0114  -0.1907   0.8438
 4QD  C28  C  CR16  0  -0.335   4.1381  -0.6839   0.1918
 4QD  C29  C  CR16  0  -0.227   4.9921   0.1915  -0.4596
 4QD  C30  C  CR16  0  -0.392   4.7395   1.5561  -0.4861
 4QD  C31  C  CR6   0   0.420   3.6074   2.0577   0.1590
 4QD  C32  C  CR16  0  -0.411   2.7570   1.1729   0.8250
 4QD  O33  O  O2    0  -0.473   3.2601   3.3554   0.2066
 4QD  C34  C  CH1   0  -0.002   4.0244   4.3379  -0.4855
 4QD  C35  C  CH2   0  -0.289   3.6588   5.6892   0.1061
 4QD  C36  C  CH3   0  -0.695   3.7436   4.3083  -1.9793
 4QD  N37  N  NH2   0  -0.797   3.9602   5.7653   1.5231
 4QD  H1   H  HCH2  0   0.272  -1.9241  -0.9764   1.9929
 4QD  H2   H  HCH2  0   0.281  -2.1724  -2.6767   1.7392
 4QD  H3   H  HCH2  0   0.264   0.0529  -1.9334   2.8045
 4QD  H4   H  HCH2  0   0.223   0.1658  -3.1398   1.5340
 4QD  H6   H  HCH2  0   0.256   1.1407  -0.6865  -0.9952
 4QD  H7   H  HCH2  0   0.239   1.5125  -2.3543  -0.5937
 4QD  H8   H  HCH2  0   0.275  -0.5855  -3.0988  -1.0123
 4QD  H9   H  HCH2  0   0.276  -0.7192  -1.6583  -1.9726
 4QD  H10  H  HNH1  0   0.417  -0.3235   0.4363   0.5967
 4QD  H11  H  HCH1  0   0.252  -2.3059   2.4447  -0.3679
 4QD  H12  H  HCH2  0   0.244  -1.9143   2.4634   2.0569
 4QD  H13  H  HCH2  0   0.222  -0.1798   2.6090   1.8115
 4QD  H14  H  HCH2  0   0.217  -2.2725   4.6771   0.9986
 4QD  H15  H  HCH2  0   0.235  -1.1340   4.8180   2.3253
 4QD  H16  H  HCH2  0   0.230  -0.3331   6.0661   0.3123
 4QD  H17  H  HCH2  0   0.220   0.7680   4.7654   0.7383
 4QD  H18  H  HCH2  0   0.217  -1.3631   4.6583  -1.4451
 4QD  H19  H  HCH2  0   0.235   0.3658   4.7667  -1.7071
 4QD  H20  H  HCH2  0   0.230   0.7232   2.5669  -0.6722
 4QD  H21  H  HCH2  0   0.238  -0.4511   2.4218  -1.9739
 4QD  H22  H  HCR6  0   0.275  -1.5905  -4.1652   0.2594
 4QD  H23  H  HCR6  0   0.270  -2.3016  -6.4480   0.3778
 4QD  H24  H  HCR6  0   0.276  -4.5837  -7.1382  -0.3515
 4QD  H25  H  HCR6  0   0.304  -5.4480  -3.0768  -1.3463
 4QD  H26  H  HCH2  0   0.261   1.9802  -0.8062   2.6092
 4QD  H27  H  HCH2  0   0.225   2.5345  -2.1306   1.5892
 4QD  H28  H  HCR6  0   0.246   4.3439  -1.7470   0.1952
 4QD  H29  H  HCR6  0   0.258   5.8718  -0.1883  -0.9631
 4QD  H30  H  HCR6  0   0.275   5.4308   2.2020  -1.0095
 4QD  H31  H  HCR6  0   0.252   1.8928   1.5693   1.3467
 4QD  H32  H  HCH1  0   0.226   5.0935   4.1657  -0.3061
 4QD  H33  H  HCH2  0   0.210   4.1703   6.4502  -0.4993
 4QD  H34  H  HCH2  0   0.231   2.5877   5.8562  -0.0344
 4QD  H35  H  HCH3  0   0.240   4.3594   5.0504  -2.4878
 4QD  H36  H  HCH3  0   0.245   3.9643   3.3389  -2.4256
 4QD  H37  H  HCH3  0   0.236   2.6971   4.5434  -2.1799
 4QD  H38  H  HNH2  0   0.340   4.9633   5.8136   1.6539
 4QD  H39  H  HNH2  0   0.350   3.5955   6.6330   1.8936

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
 4QD  F25  C23  single    1.345  0.020  1.345
 4QD  O11  C3   double    1.215  0.020  1.215
 4QD  C23  C22  aromatic  1.379  0.020  1.379
 4QD  C23  C24  aromatic  1.379  0.020  1.379
 4QD  C22  C21  aromatic  1.385  0.020  1.385
 4QD  C24  C13  aromatic  1.402  0.020  1.402
 4QD  C3   N4   single    1.370  0.020  1.370
 4QD  C3   N2   single    1.399  0.020  1.399
 4QD  C21  C20  aromatic  1.385  0.020  1.385
 4QD  C13  C20  aromatic  1.404  0.020  1.404
 4QD  C13  N2   single    1.397  0.020  1.397
 4QD  N4   C5   double    1.302  0.020  1.302
 4QD  N2   C1   single    1.463  0.020  1.463
 4QD  C5   C1   single    1.516  0.020  1.516
 4QD  C5   N12  single    1.313  0.020  1.313
 4QD  C16  C15  single    1.524  0.020  1.524
 4QD  C16  C17  single    1.524  0.020  1.524
 4QD  C15  C14  single    1.528  0.020  1.528
 4QD  C1   C6   single    1.545  0.020  1.545
 4QD  C1   C10  single    1.543  0.020  1.543
 4QD  C29  C30  aromatic  1.388  0.020  1.388
 4QD  C29  C28  aromatic  1.386  0.020  1.386
 4QD  C30  C31  aromatic  1.396  0.020  1.396
 4QD  C6   C7   single    1.522  0.020  1.522
 4QD  C14  N12  single    1.453  0.020  1.453
 4QD  C14  C19  single    1.528  0.020  1.528
 4QD  C7   N8   single    1.457  0.020  1.457
 4QD  C28  C27  aromatic  1.392  0.020  1.392
 4QD  C17  C18  single    1.525  0.020  1.525
 4QD  N37  C35  single    1.451  0.020  1.451
 4QD  C31  O33  single    1.344  0.020  1.344
 4QD  C31  C32  aromatic  1.396  0.020  1.396
 4QD  C10  C9   single    1.536  0.020  1.536
 4QD  C18  C19  single    1.525  0.020  1.525
 4QD  O33  C34  single    1.424  0.020  1.424
 4QD  C27  C32  aromatic  1.387  0.020  1.387
 4QD  C27  C26  single    1.505  0.020  1.505
 4QD  C9   N8   single    1.462  0.020  1.462
 4QD  N8   C26  single    1.458  0.020  1.458
 4QD  C35  C34  single    1.520  0.020  1.520
 4QD  C34  C36  single    1.520  0.020  1.520
 4QD  C6   H1   single    0.970  0.020  1.090
 4QD  C6   H2   single    0.970  0.020  1.090
 4QD  C7   H3   single    0.970  0.020  1.090
 4QD  C7   H4   single    0.970  0.020  1.090
 4QD  C9   H6   single    0.970  0.020  1.090
 4QD  C9   H7   single    0.970  0.020  1.090
 4QD  C10  H8   single    0.970  0.020  1.090
 4QD  C10  H9   single    0.970  0.020  1.090
 4QD  N12  H10  single    0.860  0.020  1.020
 4QD  C14  H11  single    0.970  0.020  1.090
 4QD  C15  H12  single    0.970  0.020  1.090
 4QD  C15  H13  single    0.970  0.020  1.090
 4QD  C16  H14  single    0.970  0.020  1.090
 4QD  C16  H15  single    0.970  0.020  1.090
 4QD  C17  H16  single    0.970  0.020  1.090
 4QD  C17  H17  single    0.970  0.020  1.090
 4QD  C18  H18  single    0.970  0.020  1.090
 4QD  C18  H19  single    0.970  0.020  1.090
 4QD  C19  H20  single    0.970  0.020  1.090
 4QD  C19  H21  single    0.970  0.020  1.090
 4QD  C20  H22  single    0.930  0.020  1.080
 4QD  C21  H23  single    0.930  0.020  1.080
 4QD  C22  H24  single    0.930  0.020  1.080
 4QD  C24  H25  single    0.930  0.020  1.080
 4QD  C26  H26  single    0.970  0.020  1.090
 4QD  C26  H27  single    0.970  0.020  1.090
 4QD  C28  H28  single    0.930  0.020  1.080
 4QD  C29  H29  single    0.930  0.020  1.080
 4QD  C30  H30  single    0.930  0.020  1.080
 4QD  C32  H31  single    0.930  0.020  1.080
 4QD  C34  H32  single    0.970  0.020  1.090
 4QD  C35  H33  single    0.970  0.020  1.090
 4QD  C35  H34  single    0.970  0.020  1.090
 4QD  C36  H35  single    0.970  0.020  1.090
 4QD  C36  H36  single    0.970  0.020  1.090
 4QD  C36  H37  single    0.970  0.020  1.090
 4QD  N37  H38  single    0.890  0.020  1.040
 4QD  N37  H39  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
 4QD  C10  C1   C6   112.59  3.000
 4QD  C10  C1   C5   108.88  3.000
 4QD  C6   C1   C5   110.38  3.000
 4QD  C10  C1   N2   111.62  3.000
 4QD  C6   C1   N2   113.86  3.000
 4QD  C5   C1   N2    98.56  3.000
 4QD  C13  N2   C3   126.29  3.000
 4QD  C13  N2   C1   124.57  3.000
 4QD  C3   N2   C1   109.13  3.000
 4QD  O11  C3   N4   124.04  3.000
 4QD  N4   C3   N2   110.58  3.000
 4QD  O11  C3   N2   125.38  3.000
 4QD  C5   N4   C3   107.66  3.000
 4QD  N12  C5   N4   125.75  3.000
 4QD  N12  C5   C1   120.47  3.000
 4QD  N4   C5   C1   113.78  3.000
 4QD  H2   C6   H1   105.61  3.000
 4QD  H2   C6   C7   109.62  3.000
 4QD  H1   C6   C7   109.50  3.000
 4QD  H2   C6   C1   110.99  3.000
 4QD  H1   C6   C1   109.44  3.000
 4QD  C7   C6   C1   111.51  3.000
 4QD  H4   C7   H3   106.42  3.000
 4QD  H4   C7   N8   111.02  3.000
 4QD  H3   C7   N8   109.04  3.000
 4QD  H4   C7   C6   111.15  3.000
 4QD  H3   C7   C6   108.86  3.000
 4QD  N8   C7   C6   110.24  3.000
 4QD  C26  N8   C9   111.61  3.000
 4QD  C26  N8   C7   110.73  3.000
 4QD  C9   N8   C7   110.71  3.000
 4QD  H7   C9   H6   106.53  3.000
 4QD  H7   C9   C10  108.12  3.000
 4QD  H6   C9   C10  110.41  3.000
 4QD  H7   C9   N8   110.66  3.000
 4QD  H6   C9   N8   108.41  3.000
 4QD  C10  C9   N8   112.54  3.000
 4QD  H9   C10  H8   105.65  3.000
 4QD  H9   C10  C9   109.65  3.000
 4QD  H8   C10  C9   109.17  3.000
 4QD  H9   C10  C1   108.90  3.000
 4QD  H8   C10  C1   109.01  3.000
 4QD  C9   C10  C1   114.12  3.000
 4QD  H10  N12  C14  119.02  3.000
 4QD  H10  N12  C5   115.74  3.000
 4QD  C14  N12  C5   125.11  3.000
 4QD  C24  C13  C20  117.42  3.000
 4QD  C20  C13  N2   121.00  3.000
 4QD  C24  C13  N2   121.57  3.000
 4QD  H11  C14  C19  108.93  3.000
 4QD  H11  C14  C15  108.77  3.000
 4QD  C19  C14  C15  111.44  3.000
 4QD  H11  C14  N12  107.19  3.000
 4QD  C19  C14  N12  110.94  3.000
 4QD  C15  C14  N12  109.45  3.000
 4QD  H13  C15  H12  106.80  3.000
 4QD  H13  C15  C16  109.01  3.000
 4QD  H12  C15  C16  110.81  3.000
 4QD  H13  C15  C14  109.27  3.000
 4QD  H12  C15  C14  109.60  3.000
 4QD  C16  C15  C14  111.24  3.000
 4QD  H15  C16  H14  106.64  3.000
 4QD  H15  C16  C17  110.61  3.000
 4QD  H14  C16  C17  109.54  3.000
 4QD  H15  C16  C15  109.61  3.000
 4QD  H14  C16  C15  109.40  3.000
 4QD  C17  C16  C15  110.95  3.000
 4QD  H17  C17  H16  106.83  3.000
 4QD  H17  C17  C18  109.21  3.000
 4QD  H16  C17  C18  110.37  3.000
 4QD  H17  C17  C16  109.10  3.000
 4QD  H16  C17  C16  110.38  3.000
 4QD  C18  C17  C16  110.85  3.000
 4QD  H19  C18  H18  106.39  3.000
 4QD  H19  C18  C19  109.53  3.000
 4QD  H18  C18  C19  109.57  3.000
 4QD  H19  C18  C17  110.53  3.000
 4QD  H18  C18  C17  109.36  3.000
 4QD  C19  C18  C17  111.33  3.000
 4QD  H21  C19  H20  107.09  3.000
 4QD  H21  C19  C18  110.56  3.000
 4QD  H20  C19  C18  109.15  3.000
 4QD  H21  C19  C14  109.58  3.000
 4QD  H20  C19  C14  109.15  3.000
 4QD  C18  C19  C14  111.21  3.000
 4QD  H22  C20  C21  117.01  3.000
 4QD  H22  C20  C13  121.88  3.000
 4QD  C21  C20  C13  121.10  3.000
 4QD  H23  C21  C22  119.61  3.000
 4QD  H23  C21  C20  118.68  3.000
 4QD  C22  C21  C20  121.71  3.000
 4QD  H24  C22  C23  121.58  3.000
 4QD  H24  C22  C21  122.00  3.000
 4QD  C23  C22  C21  116.42  3.000
 4QD  F25  C23  C24  117.47  3.000
 4QD  C24  C23  C22  123.87  3.000
 4QD  F25  C23  C22  118.65  3.000
 4QD  H25  C24  C23  118.93  3.000
 4QD  H25  C24  C13  121.59  3.000
 4QD  C23  C24  C13  119.48  3.000
 4QD  H27  C26  H26  106.83  3.000
 4QD  H27  C26  C27  108.86  3.000
 4QD  H26  C26  C27  109.55  3.000
 4QD  H27  C26  N8   110.58  3.000
 4QD  H26  C26  N8   107.56  3.000
 4QD  C27  C26  N8   113.26  3.000
 4QD  C32  C27  C28  119.37  3.000
 4QD  C32  C27  C26  120.33  3.000
 4QD  C28  C27  C26  120.30  3.000
 4QD  H28  C28  C29  120.30  3.000
 4QD  H28  C28  C27  120.02  3.000
 4QD  C29  C28  C27  119.68  3.000
 4QD  H29  C29  C30  118.94  3.000
 4QD  H29  C29  C28  119.86  3.000
 4QD  C30  C29  C28  121.19  3.000
 4QD  H30  C30  C31  121.84  3.000
 4QD  H30  C30  C29  118.69  3.000
 4QD  C31  C30  C29  119.46  3.000
 4QD  O33  C31  C32  115.95  3.000
 4QD  C32  C31  C30  119.12  3.000
 4QD  O33  C31  C30  124.93  3.000
 4QD  H31  C32  C31  118.89  3.000
 4QD  H31  C32  C27  119.93  3.000
 4QD  C31  C32  C27  121.17  3.000
 4QD  C34  O33  C31  120.67  3.000
 4QD  H32  C34  C36  109.72  3.000
 4QD  H32  C34  C35  108.07  3.000
 4QD  C36  C34  C35  110.81  3.000
 4QD  H32  C34  O33  109.58  3.000
 4QD  C36  C34  O33  111.40  3.000
 4QD  C35  C34  O33  107.17  3.000
 4QD  H34  C35  H33  106.23  3.000
 4QD  H34  C35  N37  108.73  3.000
 4QD  H33  C35  N37  113.90  3.000
 4QD  H34  C35  C34  108.75  3.000
 4QD  H33  C35  C34  106.82  3.000
 4QD  N37  C35  C34  112.14  3.000
 4QD  H37  C36  H36  108.09  3.000
 4QD  H37  C36  H35  108.02  3.000
 4QD  H36  C36  H35  107.47  3.000
 4QD  H37  C36  C34  110.70  3.000
 4QD  H36  C36  C34  112.47  3.000
 4QD  H35  C36  C34  109.92  3.000
 4QD  H39  N37  H38  105.60  3.000
 4QD  H39  N37  C35  109.14  3.000
 4QD  H38  N37  C35  109.54  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
 4QD  CONST_01  C22  C23  C24  C13     0.00   0.0  0
 4QD  CONST_02  C22  C21  C20  C13     0.00   0.0  0
 4QD  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 4QD  CONST_04  C23  C24  C13  C20     0.00   0.0  0
 4QD  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 4QD  CONST_06  C24  C13  C20  C21     0.00   0.0  0
 4QD  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 4QD  CONST_08  C30  C31  C32  C27     0.00   0.0  0
 4QD  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 4QD  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 4QD  CONST_11  C32  C31  C30  C29     0.00   0.0  0
 4QD  CONST_12  C32  C27  C28  C29     0.00   0.0  0
 4QD  CONST_13  C23  C24  C13  N2    180.00   0.0  0
 4QD  CONST_14  C21  C20  C13  N2    180.00   0.0  0
 4QD  CONST_15  N4   C3   N2   C1      0.00   0.0  0
 4QD  CONST_16  C3   N4   C5   C1      0.00   0.0  0
 4QD  CONST_17  C5   N4   C3   N2      0.00   0.0  0
 4QD  CONST_18  N4   C5   C1   N2      0.00   0.0  0
 4QD  CONST_19  C5   C1   N2   C3      0.00   0.0  0
 4QD  CONST_20  C13  N2   C3   N4    180.00   0.0  0
 4QD  CONST_21  C13  N2   C1   C5    180.00   0.0  0
 4QD  CONST_22  F25  C23  C24  C13   180.00   0.0  0
 4QD  CONST_23  F25  C23  C22  C21   180.00   0.0  0
 4QD  CONST_24  C29  C28  C27  C26   180.00   0.0  0
 4QD  CONST_25  C31  C32  C27  C26   180.00   0.0  0
 4QD  CONST_26  O33  C31  C32  C27   180.00   0.0  0
 4QD  CONST_27  O33  C31  C30  C29   180.00   0.0  0
 4QD  CONST_28  O11  C3   N2   C1    180.00   0.0  0
 4QD  CONST_29  C14  N12  C5   C1    180.00   0.0  0
 4QD  CONST_30  N12  C5   N4   C3    180.00   0.0  0
 4QD  CONST_31  C14  N12  C5   N4      0.00   0.0  0
 4QD  CONST_32  O11  C3   N4   C5    180.00   0.0  0
 4QD  CONST_33  C13  N2   C3   O11     0.00   0.0  0
 4QD  CONST_34  H25  C24  C13  N2      0.00   0.0  0
 4QD  CONST_35  H22  C20  C13  N2      0.00   0.0  0
 4QD  CONST_36  H23  C21  C20  C13   180.00   0.0  0
 4QD  CONST_37  H24  C22  C21  C20   180.00   0.0  0
 4QD  CONST_38  H29  C29  C28  C27   180.00   0.0  0
 4QD  CONST_39  H30  C30  C29  C28   180.00   0.0  0
 4QD  CONST_40  H31  C32  C27  C28   180.00   0.0  0
 4QD  CONST_41  H28  C28  C29  C30   180.00   0.0  0
 4QD  CONST_42  H10  N12  C5   C1      0.00   0.0  0
 4QD  Var_01    C24  C13  N2   C1    173.38  30.0  3
 4QD  Var_02    N8   C7   C6   C1     40.64  30.0  1
 4QD  Var_03    N8   C9   C10  C1     20.23  30.0  1
 4QD  Var_04    C7   C6   C1   N2    145.68  30.0  1
 4QD  Var_05    C9   C10  C1   N2   -178.39  30.0  1
 4QD  Var_06    C6   C1   N2   C3    121.91  30.0  3
 4QD  Var_07    C9   N8   C7   C6    -72.86  30.0  1
 4QD  Var_08    C10  C9   N8   C7     39.03  30.0  1
 4QD  Var_09    C17  C16  C15  C14   -55.99  30.0  1
 4QD  Var_10    C17  C18  C19  C14    55.16  30.0  1
 4QD  Var_11    C18  C17  C16  C15    56.64  30.0  1
 4QD  Var_12    C19  C18  C17  C16   -56.34  30.0  1
 4QD  Var_13    C27  C26  N8   C7   -179.69  30.0  3
 4QD  Var_14    C28  C27  C26  N8   -115.73  30.0  2
 4QD  Var_15    H38  N37  C35  C34    71.87  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
 4QD  chir_01  C14  C15  N12  C19  positiv
 4QD  chir_02  C34  O33  C35  C36  positiv

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
 4QD  plan-1  C1   0.020
 4QD  plan-1  N2   0.020
 4QD  plan-1  C3   0.020
 4QD  plan-1  N4   0.020
 4QD  plan-1  C5   0.020
 4QD  plan-1  O11  0.020
 4QD  plan-1  N12  0.020
 4QD  plan-1  C13  0.020
 4QD  plan-1  C14  0.020
 4QD  plan-1  H10  0.020
 4QD  plan-2  N2   0.020
 4QD  plan-2  C13  0.020
 4QD  plan-2  C20  0.020
 4QD  plan-2  C21  0.020
 4QD  plan-2  C22  0.020
 4QD  plan-2  C23  0.020
 4QD  plan-2  C24  0.020
 4QD  plan-2  F25  0.020
 4QD  plan-2  H22  0.020
 4QD  plan-2  H23  0.020
 4QD  plan-2  H24  0.020
 4QD  plan-2  H25  0.020
 4QD  plan-3  C26  0.020
 4QD  plan-3  C27  0.020
 4QD  plan-3  C28  0.020
 4QD  plan-3  C29  0.020
 4QD  plan-3  C30  0.020
 4QD  plan-3  C31  0.020
 4QD  plan-3  C32  0.020
 4QD  plan-3  O33  0.020
 4QD  plan-3  H28  0.020
 4QD  plan-3  H29  0.020
 4QD  plan-3  H30  0.020
 4QD  plan-3  H31  0.020

