# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 05:59:45 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n5ccnc(N)c25)C(=O)Nc6cc(ccn6)C(F)(F)F
#
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
 ULY  ULY  4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide  ligand  67  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ULY
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
 ULY  N01  N  N     0  -0.458  -1.3985  29.5238  30.7635
 ULY  C02  C  CR16  0  -0.142  -2.2205  30.6009  30.9030
 ULY  C03  C  CR16  0  -0.105  -1.8362  31.8088  31.3608
 ULY  C04  C  CR6   0   0.376  -0.1299  29.6643  31.0560
 ULY  C05  C  CR56  0   0.261   0.4009  30.9271  31.4878
 ULY  N06  N  N     0  -0.537  -0.4976  31.9609  31.6730
 ULY  C07  C  CR5   0   0.512   0.1902  33.0230  32.1517
 ULY  N08  N  N     0  -0.444   1.4655  32.7224  32.2783
 ULY  C09  C  CR5   0   0.133   1.6277  31.4450  31.8636
 ULY  C10  C  CH1   0  -0.398  -0.4551  34.3181  32.5030
 ULY  N11  N  NH2   0  -0.822   0.6869  28.6022  30.9434
 ULY  C12  C  CH2   0  -0.424   0.5476  35.4746  32.5038
 ULY  C13  C  CH2   0  -0.437  -0.1232  36.7870  32.9011
 ULY  C14  C  CH1   0  -0.080  -0.8094  36.6509  34.2551
 ULY  N15  N  NT    0  -0.449  -1.7008  35.5015  34.2281
 ULY  C16  C  CH2   0  -0.288  -1.1443  34.2218  33.8777
 ULY  C17  C  CR6   0  -0.127   2.9508  30.8121  31.8710
 ULY  C18  C  CR16  0  -0.257   3.6959  30.7726  33.0422
 ULY  C19  C  CR16  0  -0.317   4.9532  30.1904  33.0828
 ULY  C20  C  CR6   0  -0.020   5.4892  29.6444  31.9222
 ULY  C21  C  CR16  0  -0.400   4.7777  29.7130  30.7265
 ULY  C22  C  CR6   0   0.371   3.5168  30.2962  30.6915
 ULY  O23  O  O2    0  -0.453   2.7836  30.4266  29.5779
 ULY  C24  C  CH3   0  -0.442   3.2407  29.8241  28.3824
 ULY  C25  C  C     0   0.546   6.8394  29.0089  31.8729
 ULY  O26  O  O     0  -0.449   7.4853  28.9645  30.8426
 ULY  N27  N  NH1   0  -0.735   7.2672  28.4788  33.0516
 ULY  C28  C  CR6   0   0.520   8.4673  27.8443  33.3440
 ULY  N29  N  N     0  -0.443   8.5023  27.3486  34.5731
 ULY  C30  C  CR16  0  -0.044   9.5959  26.7233  34.9805
 ULY  C31  C  CR16  0  -0.359  10.7173  26.5551  34.1893
 ULY  C32  C  CR6   0  -0.085  10.6721  27.0813  32.9049
 ULY  C33  C  CR16  0  -0.410   9.5420  27.7378  32.4558
 ULY  C34  C  CT    0   1.062  11.8566  26.8956  32.0014
 ULY  F35  F  F     0  -0.297  11.7822  27.6356  30.8945
 ULY  F36  F  F     0  -0.309  11.9670  25.6177  31.6176
 ULY  F37  F  F     0  -0.307  12.9972  27.2170  32.6202
 ULY  C38  C  C     0   0.524  -3.0037  35.8228  34.0759
 ULY  C39  C  CH2   0  -0.587  -3.1265  37.3280  34.1699
 ULY  C40  C  CH2   0  -0.470  -1.7501  37.8009  34.6307
 ULY  O41  O  O     0  -0.496  -3.9106  35.0321  33.8737
 ULY  H1   H  HCR6  0   0.267  -3.2584  30.4460  30.6389
 ULY  H2   H  HCR6  0   0.298  -2.4950  32.6519  31.4940
 ULY  H3   H  HCH1  0   0.272  -1.2288  34.5346  31.7556
 ULY  H4   H  HNH2  0   0.398   0.2601  27.7029  30.7939
 ULY  H5   H  HNH2  0   0.406   1.5847  28.5942  31.3945
 ULY  H6   H  HCH2  0   0.232   1.3549  35.2504  33.2069
 ULY  H7   H  HCH2  0   0.252   1.0057  35.5667  31.5176
 ULY  H8   H  HCH2  0   0.248   0.6192  37.5863  32.9475
 ULY  H9   H  HCH2  0   0.227  -0.8613  37.0774  32.1455
 ULY  H10  H  HCH1  0   0.255  -0.0460  36.4940  35.0235
 ULY  H11  H  HCH2  0   0.265  -1.9389  33.4754  33.8849
 ULY  H12  H  HCH2  0   0.260  -0.4083  33.9282  34.6317
 ULY  H13  H  HCR6  0   0.264   3.2746  31.1955  33.9448
 ULY  H14  H  HCR6  0   0.264   5.4984  30.1947  34.0175
 ULY  H15  H  HCR6  0   0.290   5.2257  29.3125  29.8279
 ULY  H16  H  HCH3  0   0.263   2.4812  30.0225  27.6309
 ULY  H17  H  HCH3  0   0.233   4.1887  30.2511  28.0471
 ULY  H18  H  HCH3  0   0.232   3.3558  28.7431  28.4924
 ULY  H19  H  HNH1  0   0.420   6.6199  28.4592  33.8264
 ULY  H20  H  HCR6  0   0.282   9.5794  26.3348  35.9915
 ULY  H21  H  HCR6  0   0.290  11.5813  26.0340  34.5766
 ULY  H22  H  HCR6  0   0.305   9.4838  28.1519  31.4637
 ULY  H23  H  HCH2  0   0.277  -3.9377  37.6149  34.8386
 ULY  H24  H  HCH2  0   0.257  -1.7421  37.9467  35.7110
 ULY  H25  H  HCH2  0   0.273  -3.3846  37.7044  33.1765
 ULY  H26  H  HCH2  0   0.256  -1.4437  38.7389  34.1700

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
 ULY  C24  O23  single    1.415  0.020  1.415
 ULY  O23  C22  single    1.340  0.020  1.340
 ULY  N01  C02  aromatic  1.362  0.020  1.362
 ULY  N01  C04  aromatic  1.309  0.020  1.309
 ULY  C22  C21  aromatic  1.390  0.020  1.390
 ULY  C22  C17  aromatic  1.406  0.020  1.406
 ULY  C02  C03  aromatic  1.348  0.020  1.348
 ULY  C21  C20  aromatic  1.393  0.020  1.393
 ULY  N11  C04  single    1.345  0.020  1.345
 ULY  F35  C34  single    1.334  0.020  1.334
 ULY  C04  C05  aromatic  1.436  0.020  1.436
 ULY  F36  C34  single    1.339  0.020  1.339
 ULY  O26  C25  double    1.217  0.020  1.217
 ULY  C03  N06  aromatic  1.383  0.020  1.383
 ULY  C05  N06  aromatic  1.382  0.020  1.382
 ULY  C05  C09  aromatic  1.384  0.020  1.384
 ULY  N06  C07  aromatic  1.353  0.020  1.353
 ULY  C34  F37  single    1.337  0.020  1.337
 ULY  C34  C32  single    1.501  0.020  1.501
 ULY  C09  C17  single    1.467  0.020  1.467
 ULY  C09  N08  aromatic  1.353  0.020  1.353
 ULY  C17  C18  aromatic  1.389  0.020  1.389
 ULY  C12  C10  single    1.531  0.020  1.531
 ULY  C12  C13  single    1.526  0.020  1.526
 ULY  C07  N08  aromatic  1.316  0.020  1.316
 ULY  C07  C10  single    1.489  0.020  1.489
 ULY  C25  C20  single    1.493  0.020  1.493
 ULY  C25  N27  single    1.361  0.020  1.361
 ULY  C20  C19  aromatic  1.390  0.020  1.390
 ULY  C10  C16  single    1.541  0.020  1.541
 ULY  C13  C14  single    1.524  0.020  1.524
 ULY  C33  C32  aromatic  1.382  0.020  1.382
 ULY  C33  C28  aromatic  1.398  0.020  1.398
 ULY  C32  C31  aromatic  1.389  0.020  1.389
 ULY  C18  C19  aromatic  1.386  0.020  1.386
 ULY  N27  C28  single    1.389  0.020  1.389
 ULY  C28  N29  aromatic  1.326  0.020  1.326
 ULY  C16  N15  single    1.439  0.020  1.439
 ULY  C14  N15  single    1.455  0.020  1.455
 ULY  C14  C40  single    1.532  0.020  1.532
 ULY  C31  C30  aromatic  1.383  0.020  1.383
 ULY  N15  C38  single    1.350  0.020  1.350
 ULY  C40  C39  single    1.527  0.020  1.527
 ULY  C38  C39  single    1.513  0.020  1.513
 ULY  C38  O41  double    1.220  0.020  1.220
 ULY  N29  C30  aromatic  1.324  0.020  1.324
 ULY  C02  H1   single    0.930  0.020  1.080
 ULY  C03  H2   single    0.930  0.020  1.080
 ULY  C10  H3   single    0.970  0.020  1.090
 ULY  N11  H4   single    0.890  0.020  1.040
 ULY  N11  H5   single    0.890  0.020  1.040
 ULY  C12  H6   single    0.970  0.020  1.090
 ULY  C12  H7   single    0.970  0.020  1.090
 ULY  C13  H8   single    0.970  0.020  1.090
 ULY  C13  H9   single    0.970  0.020  1.090
 ULY  C14  H10  single    0.970  0.020  1.090
 ULY  C16  H11  single    0.970  0.020  1.090
 ULY  C16  H12  single    0.970  0.020  1.090
 ULY  C18  H13  single    0.930  0.020  1.080
 ULY  C19  H14  single    0.930  0.020  1.080
 ULY  C21  H15  single    0.930  0.020  1.080
 ULY  C24  H16  single    0.970  0.020  1.090
 ULY  C24  H17  single    0.970  0.020  1.090
 ULY  C24  H18  single    0.970  0.020  1.090
 ULY  N27  H19  single    0.860  0.020  1.020
 ULY  C30  H20  single    0.930  0.020  1.080
 ULY  C31  H21  single    0.930  0.020  1.080
 ULY  C33  H22  single    0.930  0.020  1.080
 ULY  C39  H23  single    0.970  0.020  1.090
 ULY  C40  H24  single    0.970  0.020  1.090
 ULY  C39  H25  single    0.970  0.020  1.090
 ULY  C40  H26  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
 ULY  C04  N01  C02  118.49  3.000
 ULY  H1   C02  C03  118.99  3.000
 ULY  H1   C02  N01  116.15  3.000
 ULY  C03  C02  N01  124.85  3.000
 ULY  H2   C03  N06  118.52  3.000
 ULY  H2   C03  C02  124.65  3.000
 ULY  N06  C03  C02  116.83  3.000
 ULY  N11  C04  C05  119.68  3.000
 ULY  C05  C04  N01  121.30  3.000
 ULY  N11  C04  N01  119.01  3.000
 ULY  C09  C05  N06  105.07  3.000
 ULY  C09  C05  C04  137.60  3.000
 ULY  N06  C05  C04  117.24  3.000
 ULY  C07  N06  C05  107.70  3.000
 ULY  C07  N06  C03  131.17  3.000
 ULY  C05  N06  C03  121.11  3.000
 ULY  C10  C07  N08  126.57  3.000
 ULY  C10  C07  N06  123.09  3.000
 ULY  N08  C07  N06  110.32  3.000
 ULY  C09  N08  C07  107.59  3.000
 ULY  C17  C09  N08  120.93  3.000
 ULY  N08  C09  C05  109.29  3.000
 ULY  C17  C09  C05  129.77  3.000
 ULY  H3   C10  C16  107.74  3.000
 ULY  H3   C10  C12  108.25  3.000
 ULY  C16  C10  C12  109.86  3.000
 ULY  H3   C10  C07  108.45  3.000
 ULY  C16  C10  C07  110.49  3.000
 ULY  C12  C10  C07  111.92  3.000
 ULY  H5   N11  H4   116.01  3.000
 ULY  H5   N11  C04  120.76  3.000
 ULY  H4   N11  C04  117.43  3.000
 ULY  H7   C12  H6   106.76  3.000
 ULY  H7   C12  C13  110.31  3.000
 ULY  H6   C12  C13  109.47  3.000
 ULY  H7   C12  C10  109.77  3.000
 ULY  H6   C12  C10  109.21  3.000
 ULY  C13  C12  C10  111.21  3.000
 ULY  H9   C13  H8   107.06  3.000
 ULY  H9   C13  C14  109.46  3.000
 ULY  H8   C13  C14  109.50  3.000
 ULY  H9   C13  C12  110.15  3.000
 ULY  H8   C13  C12  109.98  3.000
 ULY  C14  C13  C12  110.63  3.000
 ULY  H10  C14  C40  111.33  3.000
 ULY  H10  C14  N15  109.10  3.000
 ULY  C40  C14  N15  102.79  3.000
 ULY  H10  C14  C13  108.81  3.000
 ULY  C40  C14  C13  115.28  3.000
 ULY  N15  C14  C13  109.26  3.000
 ULY  C38  N15  C16  123.87  3.000
 ULY  C38  N15  C14  113.91  3.000
 ULY  C16  N15  C14  118.05  3.000
 ULY  H12  C16  H11  107.58  3.000
 ULY  H12  C16  N15  109.33  3.000
 ULY  H11  C16  N15  108.99  3.000
 ULY  H12  C16  C10  109.32  3.000
 ULY  H11  C16  C10  112.01  3.000
 ULY  N15  C16  C10  109.55  3.000
 ULY  C22  C17  C18  118.75  3.000
 ULY  C18  C17  C09  120.03  3.000
 ULY  C22  C17  C09  121.14  3.000
 ULY  H13  C18  C19  119.52  3.000
 ULY  H13  C18  C17  118.92  3.000
 ULY  C19  C18  C17  121.55  3.000
 ULY  H14  C19  C20  121.90  3.000
 ULY  H14  C19  C18  118.73  3.000
 ULY  C20  C19  C18  119.36  3.000
 ULY  C25  C20  C21  117.03  3.000
 ULY  C25  C20  C19  122.92  3.000
 ULY  C21  C20  C19  120.02  3.000
 ULY  H15  C21  C22  120.69  3.000
 ULY  H15  C21  C20  118.92  3.000
 ULY  C22  C21  C20  120.38  3.000
 ULY  O23  C22  C21  123.95  3.000
 ULY  C21  C22  C17  119.86  3.000
 ULY  O23  C22  C17  116.18  3.000
 ULY  C24  O23  C22  118.96  3.000
 ULY  H18  C24  H17  109.03  3.000
 ULY  H18  C24  H16  108.90  3.000
 ULY  H17  C24  H16  108.84  3.000
 ULY  H18  C24  O23  111.73  3.000
 ULY  H17  C24  O23  111.92  3.000
 ULY  H16  C24  O23  106.31  3.000
 ULY  N27  C25  O26  123.51  3.000
 ULY  N27  C25  C20  114.91  3.000
 ULY  O26  C25  C20  121.56  3.000
 ULY  H19  N27  C28  112.55  3.000
 ULY  H19  N27  C25  118.07  3.000
 ULY  C28  N27  C25  129.18  3.000
 ULY  C33  C28  N29  122.70  3.000
 ULY  N29  C28  N27  112.88  3.000
 ULY  C33  C28  N27  124.42  3.000
 ULY  C30  N29  C28  118.92  3.000
 ULY  H20  C30  C31  120.18  3.000
 ULY  H20  C30  N29  116.36  3.000
 ULY  C31  C30  N29  123.46  3.000
 ULY  H21  C31  C32  122.69  3.000
 ULY  H21  C31  C30  120.13  3.000
 ULY  C32  C31  C30  117.18  3.000
 ULY  C34  C32  C33  120.56  3.000
 ULY  C33  C32  C31  120.48  3.000
 ULY  C34  C32  C31  118.95  3.000
 ULY  H22  C33  C32  121.76  3.000
 ULY  H22  C33  C28  120.96  3.000
 ULY  C32  C33  C28  117.27  3.000
 ULY  F37  C34  F36  106.97  3.000
 ULY  F37  C34  F35  107.37  3.000
 ULY  F36  C34  F35  107.23  3.000
 ULY  F37  C34  C32  111.40  3.000
 ULY  F36  C34  C32  110.83  3.000
 ULY  F35  C34  C32  112.76  3.000
 ULY  O41  C38  C39  126.49  3.000
 ULY  O41  C38  N15  125.56  3.000
 ULY  C39  C38  N15  107.94  3.000
 ULY  H25  C39  H23  106.93  3.000
 ULY  H25  C39  C40  112.37  3.000
 ULY  H23  C39  C40  113.85  3.000
 ULY  H25  C39  C38  107.77  3.000
 ULY  H23  C39  C38  111.13  3.000
 ULY  C40  C39  C38  104.70  3.000
 ULY  H26  C40  H24  107.58  3.000
 ULY  H26  C40  C39  113.13  3.000
 ULY  H24  C40  C39  110.31  3.000
 ULY  H26  C40  C14  111.72  3.000
 ULY  H24  C40  C14  109.80  3.000
 ULY  C39  C40  C14  104.30  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
 ULY  CONST_01  N06  C03  C02  N01     0.00   0.0  0
 ULY  CONST_02  N06  C05  C04  N01     0.00   0.0  0
 ULY  CONST_03  C09  C05  C04  N01   180.00   0.0  0
 ULY  CONST_04  C05  C04  N01  C02     0.00   0.0  0
 ULY  CONST_05  C05  N06  C03  C02     0.00   0.0  0
 ULY  CONST_06  C07  N06  C03  C02   180.00   0.0  0
 ULY  CONST_07  C04  N01  C02  C03     0.00   0.0  0
 ULY  CONST_08  C04  C05  N06  C03     0.00   0.0  0
 ULY  CONST_09  C09  C05  N06  C03   180.00   0.0  0
 ULY  CONST_10  N08  C07  N06  C03   180.00   0.0  0
 ULY  CONST_11  C07  N06  C05  C04   180.00   0.0  0
 ULY  CONST_12  C17  C09  C05  C04     0.00   0.0  0
 ULY  CONST_13  N08  C09  C05  C04   180.00   0.0  0
 ULY  CONST_14  N08  C07  N06  C05     0.00   0.0  0
 ULY  CONST_17  C07  N08  C09  C05     0.00   0.0  0
 ULY  CONST_18  C17  C09  C05  N06   180.00   0.0  0
 ULY  CONST_19  N08  C09  C05  N06     0.00   0.0  0
 ULY  CONST_20  C09  N08  C07  N06     0.00   0.0  0
 ULY  CONST_21  C09  C05  N06  C07     0.00   0.0  0
 ULY  CONST_22  C17  C09  N08  C07   180.00   0.0  0
 ULY  CONST_25  C21  C22  C17  C09   180.00   0.0  0
 ULY  CONST_26  C19  C18  C17  C09   180.00   0.0  0
 ULY  CONST_27  C20  C21  C22  C17     0.00   0.0  0
 ULY  CONST_28  C20  C19  C18  C17     0.00   0.0  0
 ULY  CONST_29  C21  C22  C17  C18     0.00   0.0  0
 ULY  CONST_30  C21  C20  C19  C18     0.00   0.0  0
 ULY  CONST_31  C22  C21  C20  C19     0.00   0.0  0
 ULY  CONST_32  C22  C17  C18  C19     0.00   0.0  0
 ULY  CONST_33  C31  C32  C33  C28     0.00   0.0  0
 ULY  CONST_34  C31  C30  N29  C28     0.00   0.0  0
 ULY  CONST_35  C32  C33  C28  N29     0.00   0.0  0
 ULY  CONST_36  C32  C31  C30  N29     0.00   0.0  0
 ULY  CONST_37  C33  C32  C31  C30     0.00   0.0  0
 ULY  CONST_38  C33  C28  N29  C30     0.00   0.0  0
 ULY  CONST_39  C10  C07  N06  C03     0.00   0.0  0
 ULY  CONST_40  C10  C07  N06  C05   180.00   0.0  0
 ULY  CONST_41  C10  C07  N08  C09   180.00   0.0  0
 ULY  CONST_42  C39  C38  N15  C14     0.00   0.0  0
 ULY  CONST_44  N11  C04  N01  C02   180.00   0.0  0
 ULY  CONST_45  N11  C04  C05  N06   180.00   0.0  0
 ULY  CONST_46  N11  C04  C05  C09     0.00   0.0  0
 ULY  CONST_47  O23  C22  C17  C09     0.00   0.0  0
 ULY  CONST_48  O23  C22  C17  C18   180.00   0.0  0
 ULY  CONST_49  C25  C20  C19  C18   180.00   0.0  0
 ULY  CONST_50  O23  C22  C21  C20   180.00   0.0  0
 ULY  CONST_51  C25  C20  C21  C22   180.00   0.0  0
 ULY  CONST_52  C32  C33  C28  N27   180.00   0.0  0
 ULY  CONST_53  C30  N29  C28  N27   180.00   0.0  0
 ULY  CONST_54  C34  C32  C33  C28   180.00   0.0  0
 ULY  CONST_55  C34  C32  C31  C30   180.00   0.0  0
 ULY  CONST_56  O41  C38  N15  C14   180.00   0.0  0
 ULY  CONST_57  O41  C38  N15  C16     0.00   0.0  0
 ULY  CONST_58  H2   C03  C02  N01   180.00   0.0  0
 ULY  CONST_59  H1   C02  N01  C04   180.00   0.0  0
 ULY  CONST_60  H13  C18  C17  C09     0.00   0.0  0
 ULY  CONST_61  H15  C21  C22  C17   180.00   0.0  0
 ULY  CONST_62  H14  C19  C18  C17   180.00   0.0  0
 ULY  CONST_63  H20  C30  N29  C28   180.00   0.0  0
 ULY  CONST_64  H22  C33  C28  N29   180.00   0.0  0
 ULY  CONST_65  H21  C31  C30  N29   180.00   0.0  0
 ULY  CONST_66  C28  N27  C25  C20   180.00   0.0  0
 ULY  CONST_67  C33  C28  N27  C25     0.00   0.0  0
 ULY  CONST_68  N29  C28  N27  C25   180.00   0.0  0
 ULY  CONST_69  H4   N11  C04  N01     0.00   0.0  0
 ULY  CONST_71  H19  N27  C28  N29     0.00   0.0  0
 ULY  CONST_72  C28  N27  C25  O26     0.00   0.0  0
 ULY  Var_01    C14  C13  C12  C10    55.88  30.0  1
 ULY  Var_02    C14  N15  C16  C10   -56.06  30.0  1
 ULY  Var_03    C38  C39  C40  C14    21.14  30.0  1
 ULY  Var_04    C40  C39  C38  N15    -9.26  30.0  1
 ULY  Var_05    O26  C25  C20  C19  -153.74  30.0  2
 ULY  Var_06    F35  C34  C32  C31  -169.15  30.0  3
 ULY  Var_07    H16  C24  O23  C22   177.82  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
 ULY  chir_01  C10  C12  C07  C16  negativ
 ULY  chir_02  C14  N15  C13  C40  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
 ULY  plan-1  C09  0.020
 ULY  plan-1  C17  0.020
 ULY  plan-1  C18  0.020
 ULY  plan-1  C19  0.020
 ULY  plan-1  C20  0.020
 ULY  plan-1  C21  0.020
 ULY  plan-1  C22  0.020
 ULY  plan-1  O23  0.020
 ULY  plan-1  C25  0.020
 ULY  plan-1  H13  0.020
 ULY  plan-1  H14  0.020
 ULY  plan-1  H15  0.020
 ULY  plan-2  C14  0.020
 ULY  plan-2  N15  0.020
 ULY  plan-2  C16  0.020
 ULY  plan-2  C38  0.020
 ULY  plan-2  C39  0.020
 ULY  plan-2  O41  0.020
 ULY  plan-3  N27  0.020
 ULY  plan-3  C28  0.020
 ULY  plan-3  N29  0.020
 ULY  plan-3  C30  0.020
 ULY  plan-3  C31  0.020
 ULY  plan-3  C32  0.020
 ULY  plan-3  C33  0.020
 ULY  plan-3  C34  0.020
 ULY  plan-3  H20  0.020
 ULY  plan-3  H21  0.020
 ULY  plan-3  H22  0.020
 ULY  plan-4  N01  0.020
 ULY  plan-4  C02  0.020
 ULY  plan-4  C03  0.020
 ULY  plan-4  C04  0.020
 ULY  plan-4  C05  0.020
 ULY  plan-4  N06  0.020
 ULY  plan-4  C07  0.020
 ULY  plan-4  N08  0.020
 ULY  plan-4  C09  0.020
 ULY  plan-4  C10  0.020
 ULY  plan-4  N11  0.020
 ULY  plan-4  C17  0.020
 ULY  plan-4  H1   0.020
 ULY  plan-4  H2   0.020
 ULY  plan-5  C20  0.020
 ULY  plan-5  C25  0.020
 ULY  plan-5  O26  0.020
 ULY  plan-5  N27  0.020
 ULY  plan-5  C28  0.020
 ULY  plan-5  H19  0.020
 ULY  plan-6  C04  0.020
 ULY  plan-6  N11  0.020
 ULY  plan-6  H4   0.020
 ULY  plan-6  H5   0.020

