# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:41:29 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2c(nccc12)n3cc(CCN4CCC(CC4)c5ccc(CCN6CCOCC6)cc5)cn3
#
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
 FO8  FO8  8-[4-[2-[4-[4-(2-morpholin-4-ylethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  73  38  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FO8
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
 FO8  C15  C  CH2   0  -0.281    0.2532  -2.0079  -0.6778
 FO8  C17  C  CR16  0  -0.326    4.8492  -0.7976  -1.9017
 FO8  O    O  O     0  -0.434  -11.7962   0.5518  -0.5791
 FO8  C    C  CR6   0   0.580  -10.6962   0.0784  -0.3807
 FO8  C3   C  CR66  0  -0.018   -9.4877   0.8563  -0.0881
 FO8  C4   C  CR16  0  -0.357   -9.5234   2.2491  -0.0846
 FO8  C5   C  CR16  0  -0.062   -8.3501   2.9212   0.1642
 FO8  N2   N  N     0  -0.405   -7.2069   2.2957   0.4530
 FO8  C6   C  CR6   0   0.449   -7.1702   0.9877   0.4705
 FO8  C2   C  CR66  0   0.154   -8.2889   0.1783   0.1607
 FO8  N1   N  N     0  -0.428   -8.1736  -1.1833   0.0722
 FO8  C1   C  CR16  0   0.151   -9.2407  -1.8337  -0.2087
 FO8  N    N  NR16  0  -0.658  -10.4608  -1.2745  -0.4105
 FO8  N3   N  NR5   0  -0.373   -5.9274   0.4230   0.7901
 FO8  N6   N  N     0  -0.266   -5.8221  -0.6327   1.6036
 FO8  C28  C  CR15  0  -0.061   -4.5311  -0.8138   1.7576
 FO8  C8   C  CR5   0  -0.145   -3.7683   0.1412   1.0441
 FO8  C7   C  CR15  0   0.028   -4.7137   0.9266   0.4417
 FO8  C9   C  CH2   0  -0.546   -2.2821   0.2349   0.9504
 FO8  C10  C  CH2   0  -0.249   -1.7101  -0.7685  -0.0533
 FO8  N4   N  NT    0  -0.423   -0.2613  -0.8094  -0.0403
 FO8  C14  C  CH2   0  -0.417    1.7582  -2.1227  -0.4926
 FO8  C13  C  CH1   0  -0.342    2.4765  -0.8917  -1.0462
 FO8  C12  C  CH2   0  -0.412    1.8521   0.3682  -0.4425
 FO8  C11  C  CH2   0  -0.290    0.3420   0.3756  -0.6237
 FO8  C16  C  CR6   0   0.181    3.9678  -0.9371  -0.8337
 FO8  C27  C  CR16  0  -0.309    4.5140  -1.1021   0.4393
 FO8  C26  C  CR16  0  -0.289    5.8864  -1.1283   0.6322
 FO8  C19  C  CR6   0   0.111    6.7675  -0.9898  -0.4389
 FO8  C18  C  CR16  0  -0.293    6.2250  -0.8222  -1.7088
 FO8  H1   H  HCH2  0   0.236   -0.2346  -2.8788  -0.2336
 FO8  H2   H  HCH2  0   0.185    0.0148  -2.0290  -1.7570
 FO8  H3   H  HCR6  0   0.242    4.4560  -0.6673  -2.9038
 FO8  H5   H  HCR6  0   0.281   -8.3151   4.0029   0.1510
 FO8  H6   H  HCR6  0   0.307   -9.2091  -2.9117  -0.3026
 FO8  H7   H  HNR6  0   0.440  -11.2414  -1.8858  -0.6143
 FO8  H8   H  HCR5  0   0.263   -4.1657  -1.6147   2.3847
 FO8  H9   H  HCR5  0   0.292   -4.6183   1.7829  -0.2055
 FO8  H10  H  HCH2  0   0.250   -2.0008   1.2540   0.6796
 FO8  H11  H  HCH2  0   0.241   -1.8383   0.0337   1.9287
 FO8  H12  H  HCH2  0   0.233   -2.0765  -1.7635   0.2143
 FO8  H13  H  HCH2  0   0.194   -2.1129  -0.5501  -1.0574
 FO8  H15  H  HCH2  0   0.219    1.9736  -2.2366   0.5736
 FO8  H16  H  HCH2  0   0.235    2.1193  -3.0265  -0.9895
 FO8  H17  H  HCH1  0   0.233    2.2939  -0.8616  -2.1276
 FO8  H18  H  HCH2  0   0.220    2.0850   0.4255   0.6253
 FO8  H19  H  HCH2  0   0.235    2.2786   1.2596  -0.9086
 FO8  H20  H  HCH2  0   0.187    0.1020   0.4568  -1.7000
 FO8  H21  H  HCH2  0   0.241   -0.0674   1.2682  -0.1478
 FO8  H22  H  HCR6  0   0.243    3.8627  -1.2123   1.2989
 FO8  H23  H  HCR6  0   0.242    6.2804  -1.2632   1.6334
 FO8  H25  H  HCR6  0   0.242    6.8854  -0.7127  -2.5618
 FO8  C20  C  CH2   0  -0.535    8.2529  -0.9652  -0.2142
 FO8  C21  C  CH2   0  -0.250    8.7302   0.4566   0.0856
 FO8  N5   N  NT    0  -0.427   10.1287   0.5252   0.4592
 FO8  C23  C  CH2   0  -0.183   12.4681   0.2622  -0.1569
 FO8  C24  C  CH2   0  -0.310   11.0292   0.2082  -0.6352
 FO8  C29  C  CH2   0  -0.302   10.4684   1.8296   0.9990
 FO8  C30  C  CH2   0  -0.187   11.9170   1.8475   1.4477
 FO8  O1   O  O2    0  -0.486   12.7910   1.5219   0.3894
 FO8  H14  H  HCH2  0   0.241    8.5179  -1.6077   0.6289
 FO8  H24  H  HCH2  0   0.248    8.7629  -1.3638  -1.0938
 FO8  H26  H  HCH2  0   0.196    8.5026   1.1056  -0.7783
 FO8  H27  H  HCH2  0   0.237    8.1438   0.8434   0.9243
 FO8  H28  H  HCH2  0   0.199   12.6315  -0.5314   0.5864
 FO8  H29  H  HCH2  0   0.235   13.1471   0.0846  -0.9923
 FO8  H30  H  HCH2  0   0.245   10.8314  -0.7983  -1.0077
 FO8  H31  H  HCH2  0   0.195   10.8957   0.9028  -1.4833
 FO8  H32  H  HCH2  0   0.195   10.3027   2.6331   0.2599
 FO8  H33  H  HCH2  0   0.241    9.8289   2.0469   1.8584
 FO8  H34  H  HCH2  0   0.235   12.1887   2.8428   1.8025
 FO8  H35  H  HCH2  0   0.199   12.0451   1.1430   2.2815
 FO8  H4   H  HCR6  0   0.286  -10.4395   2.7862  -0.2856

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
 FO8  C19  C18  aromatic  1.391  0.020  1.391
 FO8  C19  C26  aromatic  1.394  0.020  1.394
 FO8  C18  C17  aromatic  1.390  0.020  1.390
 FO8  C26  C27  aromatic  1.386  0.020  1.386
 FO8  C17  C16  aromatic  1.392  0.020  1.392
 FO8  C27  C16  aromatic  1.395  0.020  1.395
 FO8  C16  C13  single    1.507  0.020  1.507
 FO8  C13  C12  single    1.530  0.020  1.530
 FO8  C13  C14  single    1.529  0.020  1.529
 FO8  C12  C11  single    1.521  0.020  1.521
 FO8  C14  C15  single    1.521  0.020  1.521
 FO8  C11  N4   single    1.452  0.020  1.452
 FO8  N4   C15  single    1.452  0.020  1.452
 FO8  N4   C10  single    1.449  0.020  1.449
 FO8  C10  C9   single    1.530  0.020  1.530
 FO8  C9   C8   single    1.492  0.020  1.492
 FO8  C8   C28  aromatic  1.415  0.020  1.415
 FO8  C8   C7   aromatic  1.369  0.020  1.369
 FO8  C28  N6   aromatic  1.313  0.020  1.313
 FO8  C7   N3   aromatic  1.359  0.020  1.359
 FO8  N6   N3   aromatic  1.337  0.020  1.337
 FO8  N3   C6   single    1.402  0.020  1.402
 FO8  N1   C1   double    1.281  0.020  1.281
 FO8  N1   C2   single    1.369  0.020  1.369
 FO8  C6   C2   aromatic  1.415  0.020  1.415
 FO8  C6   N2   aromatic  1.309  0.020  1.309
 FO8  C1   N    single    1.357  0.020  1.357
 FO8  C2   C3   aromatic  1.399  0.020  1.399
 FO8  N2   C5   aromatic  1.335  0.020  1.335
 FO8  N    C    single    1.374  0.020  1.374
 FO8  C3   C    single    1.467  0.020  1.467
 FO8  C3   C4   aromatic  1.393  0.020  1.393
 FO8  C5   C4   aromatic  1.375  0.020  1.375
 FO8  C    O    double    1.214  0.020  1.214
 FO8  C15  H1   single    0.970  0.020  1.090
 FO8  C15  H2   single    0.970  0.020  1.090
 FO8  C17  H3   single    0.930  0.020  1.080
 FO8  C4   H4   single    0.930  0.020  1.080
 FO8  C5   H5   single    0.930  0.020  1.080
 FO8  C1   H6   single    0.930  0.020  1.080
 FO8  N    H7   single    0.860  0.020  1.020
 FO8  C28  H8   single    0.930  0.020  1.080
 FO8  C7   H9   single    0.930  0.020  1.080
 FO8  C9   H10  single    0.970  0.020  1.090
 FO8  C9   H11  single    0.970  0.020  1.090
 FO8  C10  H12  single    0.970  0.020  1.090
 FO8  C10  H13  single    0.970  0.020  1.090
 FO8  C14  H15  single    0.970  0.020  1.090
 FO8  C14  H16  single    0.970  0.020  1.090
 FO8  C13  H17  single    0.970  0.020  1.090
 FO8  C12  H18  single    0.970  0.020  1.090
 FO8  C12  H19  single    0.970  0.020  1.090
 FO8  C11  H20  single    0.970  0.020  1.090
 FO8  C11  H21  single    0.970  0.020  1.090
 FO8  C27  H22  single    0.930  0.020  1.080
 FO8  C26  H23  single    0.930  0.020  1.080
 FO8  C18  H25  single    0.930  0.020  1.080
 FO8  C19  C20  single    1.503  0.020  1.503
 FO8  C20  C21  single    1.529  0.020  1.529
 FO8  C21  N5   single    1.449  0.020  1.449
 FO8  C23  C24  single    1.517  0.020  1.517
 FO8  C24  N5   single    1.452  0.020  1.452
 FO8  N5   C29  single    1.452  0.020  1.452
 FO8  C29  C30  single    1.517  0.020  1.517
 FO8  C30  O1   single    1.411  0.020  1.411
 FO8  O1   C23  single    1.411  0.020  1.411
 FO8  C20  H14  single    0.970  0.020  1.090
 FO8  C20  H24  single    0.970  0.020  1.090
 FO8  C21  H26  single    0.970  0.020  1.090
 FO8  C21  H27  single    0.970  0.020  1.090
 FO8  C23  H28  single    0.970  0.020  1.090
 FO8  C23  H29  single    0.970  0.020  1.090
 FO8  C24  H30  single    0.970  0.020  1.090
 FO8  C24  H31  single    0.970  0.020  1.090
 FO8  C29  H32  single    0.970  0.020  1.090
 FO8  C29  H33  single    0.970  0.020  1.090
 FO8  C30  H34  single    0.970  0.020  1.090
 FO8  C30  H35  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
 FO8  H2   C15  H1   106.58  3.000
 FO8  H2   C15  C14  109.32  3.000
 FO8  H1   C15  C14  109.40  3.000
 FO8  H2   C15  N4   111.60  3.000
 FO8  H1   C15  N4   108.74  3.000
 FO8  C14  C15  N4   111.08  3.000
 FO8  H3   C17  C18  119.31  3.000
 FO8  H3   C17  C16  119.45  3.000
 FO8  C18  C17  C16  121.24  3.000
 FO8  N    C    C3   112.67  3.000
 FO8  C3   C    O    124.92  3.000
 FO8  N    C    O    122.41  3.000
 FO8  C2   C3   C4   120.38  3.000
 FO8  C4   C3   C    120.63  3.000
 FO8  C2   C3   C    118.97  3.000
 FO8  H4   C4   C5   120.93  3.000
 FO8  H4   C4   C3   121.21  3.000
 FO8  C5   C4   C3   117.85  3.000
 FO8  H5   C5   N2   116.31  3.000
 FO8  H5   C5   C4   120.92  3.000
 FO8  N2   C5   C4   122.75  3.000
 FO8  C6   N2   C5   119.69  3.000
 FO8  N3   C6   C2   121.35  3.000
 FO8  C2   C6   N2   123.13  3.000
 FO8  N3   C6   N2   115.50  3.000
 FO8  N1   C2   C6   121.09  3.000
 FO8  C6   C2   C3   116.04  3.000
 FO8  N1   C2   C3   122.84  3.000
 FO8  C1   N1   C2   116.68  3.000
 FO8  H6   C1   N    115.07  3.000
 FO8  H6   C1   N1   120.03  3.000
 FO8  N    C1   N1   124.91  3.000
 FO8  H7   N    C1   118.32  3.000
 FO8  H7   N    C    117.84  3.000
 FO8  C1   N    C    123.83  3.000
 FO8  C7   N3   N6   112.22  3.000
 FO8  N6   N3   C6   121.78  3.000
 FO8  C7   N3   C6   125.72  3.000
 FO8  C28  N6   N3   104.94  3.000
 FO8  H8   C28  C8   127.61  3.000
 FO8  H8   C28  N6   120.19  3.000
 FO8  C8   C28  N6   112.20  3.000
 FO8  C9   C8   C7   128.63  3.000
 FO8  C7   C8   C28  103.70  3.000
 FO8  C9   C8   C28  127.65  3.000
 FO8  H9   C7   C8   131.24  3.000
 FO8  H9   C7   N3   121.82  3.000
 FO8  C8   C7   N3   106.94  3.000
 FO8  H11  C9   H10  106.82  3.000
 FO8  H11  C9   C10  108.33  3.000
 FO8  H10  C9   C10  110.68  3.000
 FO8  H11  C9   C8   109.68  3.000
 FO8  H10  C9   C8   109.33  3.000
 FO8  C10  C9   C8   111.86  3.000
 FO8  H13  C10  H12  106.28  3.000
 FO8  H13  C10  N4   112.25  3.000
 FO8  H12  C10  N4   107.88  3.000
 FO8  H13  C10  C9   109.30  3.000
 FO8  H12  C10  C9   108.11  3.000
 FO8  N4   C10  C9   112.72  3.000
 FO8  C11  N4   C10  112.87  3.000
 FO8  C10  N4   C15  111.94  3.000
 FO8  C11  N4   C15  110.49  3.000
 FO8  H16  C14  H15  106.98  3.000
 FO8  H16  C14  C13  110.25  3.000
 FO8  H15  C14  C13  110.14  3.000
 FO8  H16  C14  C15  109.52  3.000
 FO8  H15  C14  C15  108.75  3.000
 FO8  C13  C14  C15  111.10  3.000
 FO8  H17  C13  C16  107.73  3.000
 FO8  H17  C13  C12  107.37  3.000
 FO8  C16  C13  C12  111.90  3.000
 FO8  H17  C13  C14  107.50  3.000
 FO8  C12  C13  C14  109.17  3.000
 FO8  C16  C13  C14  112.92  3.000
 FO8  H19  C12  H18  106.89  3.000
 FO8  H19  C12  C11  109.44  3.000
 FO8  H18  C12  C11  109.11  3.000
 FO8  H19  C12  C13  110.12  3.000
 FO8  H18  C12  C13  109.95  3.000
 FO8  C11  C12  C13  111.23  3.000
 FO8  H21  C11  H20  106.45  3.000
 FO8  H21  C11  C12  108.94  3.000
 FO8  H20  C11  C12  109.38  3.000
 FO8  H21  C11  N4   109.66  3.000
 FO8  H20  C11  N4   111.15  3.000
 FO8  C12  C11  N4   111.14  3.000
 FO8  C27  C16  C13  121.31  3.000
 FO8  C13  C16  C17  121.02  3.000
 FO8  C27  C16  C17  117.66  3.000
 FO8  H22  C27  C26  118.86  3.000
 FO8  H22  C27  C16  120.03  3.000
 FO8  C26  C27  C16  121.12  3.000
 FO8  H23  C26  C19  119.49  3.000
 FO8  H23  C26  C27  119.38  3.000
 FO8  C19  C26  C27  121.14  3.000
 FO8  C20  C19  C18  121.34  3.000
 FO8  C20  C19  C26  120.77  3.000
 FO8  C18  C19  C26  117.84  3.000
 FO8  H25  C18  C19  119.53  3.000
 FO8  H25  C18  C17  119.47  3.000
 FO8  C19  C18  C17  121.00  3.000
 FO8  H24  C20  H14  107.08  3.000
 FO8  H24  C20  C21  110.58  3.000
 FO8  H14  C20  C21  108.64  3.000
 FO8  H24  C20  C19  109.58  3.000
 FO8  H14  C20  C19  110.21  3.000
 FO8  C21  C20  C19  110.67  3.000
 FO8  H27  C21  H26  106.35  3.000
 FO8  H27  C21  N5   107.63  3.000
 FO8  H26  C21  N5   111.88  3.000
 FO8  H27  C21  C20  108.17  3.000
 FO8  H26  C21  C20  109.19  3.000
 FO8  N5   C21  C20  113.31  3.000
 FO8  C29  N5   C24  109.34  3.000
 FO8  C29  N5   C21  111.36  3.000
 FO8  C24  N5   C21  113.19  3.000
 FO8  H29  C23  H28  107.92  3.000
 FO8  H29  C23  O1   107.42  3.000
 FO8  H28  C23  O1   110.41  3.000
 FO8  H29  C23  C24  110.06  3.000
 FO8  H28  C23  C24  109.17  3.000
 FO8  O1   C23  C24  111.77  3.000
 FO8  H31  C24  H30  107.22  3.000
 FO8  H31  C24  C23  109.54  3.000
 FO8  H30  C24  C23  108.20  3.000
 FO8  H31  C24  N5   111.50  3.000
 FO8  H30  C24  N5   110.25  3.000
 FO8  C23  C24  N5   110.04  3.000
 FO8  H33  C29  H32  107.08  3.000
 FO8  H33  C29  C30  108.90  3.000
 FO8  H32  C29  C30  109.44  3.000
 FO8  H33  C29  N5   109.51  3.000
 FO8  H32  C29  N5   111.70  3.000
 FO8  C30  C29  N5   110.13  3.000
 FO8  H35  C30  H34  108.00  3.000
 FO8  H35  C30  O1   110.42  3.000
 FO8  H34  C30  O1   107.47  3.000
 FO8  H35  C30  C29  109.16  3.000
 FO8  H34  C30  C29  110.17  3.000
 FO8  O1   C30  C29  111.54  3.000
 FO8  C30  O1   C23  110.78  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
 FO8  CONST_01  C26  C19  C18  C17     0.00   0.0  0
 FO8  CONST_02  C26  C27  C16  C17     0.00   0.0  0
 FO8  CONST_03  N3   C6   C2   C3    180.00   0.0  0
 FO8  CONST_04  N2   C6   C2   C3      0.00   0.0  0
 FO8  CONST_05  N2   C5   C4   C3      0.00   0.0  0
 FO8  CONST_06  C6   C2   C3   C4      0.00   0.0  0
 FO8  CONST_07  C6   N2   C5   C4      0.00   0.0  0
 FO8  CONST_08  N3   C6   N2   C5    180.00   0.0  0
 FO8  CONST_09  C2   C6   N2   C5      0.00   0.0  0
 FO8  CONST_10  C2   C3   C4   C5      0.00   0.0  0
 FO8  CONST_13  C8   C7   N3   C6    180.00   0.0  0
 FO8  CONST_14  C28  N6   N3   C6    180.00   0.0  0
 FO8  CONST_17  C28  C8   C7   N3      0.00   0.0  0
 FO8  CONST_18  C8   C28  N6   N3      0.00   0.0  0
 FO8  CONST_19  C7   C8   C28  N6      0.00   0.0  0
 FO8  CONST_20  C8   C7   N3   N6      0.00   0.0  0
 FO8  CONST_21  C7   N3   N6   C28     0.00   0.0  0
 FO8  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 FO8  CONST_23  C19  C26  C27  C16     0.00   0.0  0
 FO8  CONST_24  C18  C19  C26  C27     0.00   0.0  0
 FO8  CONST_25  C18  C17  C16  C27     0.00   0.0  0
 FO8  CONST_26  N3   C6   C2   N1      0.00   0.0  0
 FO8  CONST_27  C18  C17  C16  C13   180.00   0.0  0
 FO8  CONST_28  C26  C27  C16  C13   180.00   0.0  0
 FO8  CONST_29  N1   C1   N    C       0.00   0.0  0
 FO8  CONST_30  C1   N    C    C3      0.00   0.0  0
 FO8  CONST_31  N    C1   N1   C2      0.00   0.0  0
 FO8  CONST_32  C20  C19  C18  C17   180.00   0.0  0
 FO8  CONST_33  C9   C8   C7   N3    180.00   0.0  0
 FO8  CONST_34  C9   C8   C28  N6    180.00   0.0  0
 FO8  CONST_35  C20  C19  C26  C27   180.00   0.0  0
 FO8  CONST_36  C1   N    C    O     180.00   0.0  0
 FO8  CONST_37  H22  C27  C16  C17   180.00   0.0  0
 FO8  CONST_38  H4   C4   C3   C       0.00   0.0  0
 FO8  CONST_39  H5   C5   C4   C3    180.00   0.0  0
 FO8  CONST_40  H9   C7   N3   C6      0.00   0.0  0
 FO8  CONST_41  H8   C28  N6   N3    180.00   0.0  0
 FO8  CONST_42  H3   C17  C16  C13     0.00   0.0  0
 FO8  CONST_43  H25  C18  C17  C16   180.00   0.0  0
 FO8  CONST_44  H23  C26  C27  C16   180.00   0.0  0
 FO8  CONST_45  H6   C1   N    C     180.00   0.0  0
 FO8  CONST_46  H7   N    C    C3    180.00   0.0  0
 FO8  Var_01    C12  C11  N4   C15   -60.53  30.0  1
 FO8  Var_02    C13  C12  C11  N4     56.93  30.0  1
 FO8  Var_03    C13  C14  C15  N4    -57.43  30.0  1
 FO8  Var_04    C11  N4   C15  C14    60.79  30.0  1
 FO8  Var_05    O1   C23  C24  N5    -57.25  30.0  1
 FO8  Var_06    O1   C30  C29  N5     57.63  30.0  1
 FO8  Var_07    C29  N5   C24  C23    56.87  30.0  1
 FO8  Var_08    C29  C30  O1   C23   -56.97  30.0  1
 FO8  Var_09    C30  C29  N5   C24   -57.14  30.0  1
 FO8  Var_10    C9   C10  N4   C15   162.86  30.0  3
 FO8  Var_11    C10  C9   C8   C28    79.19  30.0  3
 FO8  Var_12    N4   C10  C9   C8   -172.87  30.0  1
 FO8  Var_13    C21  C20  C19  C26   -87.03  30.0  2
 FO8  Var_14    N5   C21  C20  C19   173.48  30.0  3
 FO8  Var_15    C24  N5   C21  C20    68.24  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
 FO8  chir_01  C13  C16  C12  C14  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
 FO8  plan-1  C6   0.020
 FO8  plan-1  N3   0.020
 FO8  plan-1  N6   0.020
 FO8  plan-1  C28  0.020
 FO8  plan-1  C8   0.020
 FO8  plan-1  C7   0.020
 FO8  plan-1  C9   0.020
 FO8  plan-1  H8   0.020
 FO8  plan-1  H9   0.020
 FO8  plan-2  C17  0.020
 FO8  plan-2  C13  0.020
 FO8  plan-2  C16  0.020
 FO8  plan-2  C27  0.020
 FO8  plan-2  C26  0.020
 FO8  plan-2  C19  0.020
 FO8  plan-2  C18  0.020
 FO8  plan-2  H3   0.020
 FO8  plan-2  H22  0.020
 FO8  plan-2  H23  0.020
 FO8  plan-2  H25  0.020
 FO8  plan-2  C20  0.020
 FO8  plan-3  O    0.020
 FO8  plan-3  C    0.020
 FO8  plan-3  C3   0.020
 FO8  plan-3  C4   0.020
 FO8  plan-3  C5   0.020
 FO8  plan-3  N2   0.020
 FO8  plan-3  C6   0.020
 FO8  plan-3  C2   0.020
 FO8  plan-3  N1   0.020
 FO8  plan-3  C1   0.020
 FO8  plan-3  N    0.020
 FO8  plan-3  N3   0.020
 FO8  plan-3  H5   0.020
 FO8  plan-3  H6   0.020
 FO8  plan-3  H7   0.020
 FO8  plan-3  H4   0.020

