# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 12:02:27 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccn2c(nc(c3ccc(cc3OC4CC4)C(=O)Nc5cc(ccn5)C(F)(F)F)c12)[C@@H]6CC[C@H]7CCC(=O)N7C6
#
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
 UM4  UM4  4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide  ligand  71  43  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UM4
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
 UM4  N01  N  N     0  -0.457  -18.6954   4.8602  -18.9380
 UM4  C02  C  CR16  0  -0.143  -17.6457   4.9341  -19.8035
 UM4  C03  C  CR16  0  -0.108  -16.3852   5.2642  -19.4602
 UM4  C04  C  CR6   0   0.377  -18.4789   5.1114  -17.6721
 UM4  C05  C  CR56  0   0.246  -17.1643   5.4348  -17.1884
 UM4  N06  N  N     0  -0.537  -16.1505   5.5299  -18.1234
 UM4  C07  C  CR5   0   0.506  -15.0227   5.8926  -17.4687
 UM4  N08  N  N     0  -0.437  -15.2631   6.0326  -16.1832
 UM4  C09  C  CR5   0   0.145  -16.5697   5.7512  -15.9800
 UM4  C10  C  CH1   0  -0.395  -13.7204   6.1225  -18.1544
 UM4  N11  N  NH2   0  -0.833  -19.5168   5.1047  -16.8192
 UM4  C12  C  CH2   0  -0.426  -12.5378   6.0110  -17.1919
 UM4  C13  C  CH2   0  -0.446  -11.2289   6.2262  -17.9440
 UM4  C14  C  CR15  0  -0.033  -11.2144   7.5709  -18.6521
 UM4  N15  N  NR5   0  -0.475  -12.4281   7.7456  -19.4351
 UM4  C16  C  CH2   0  -0.261  -13.7095   7.5040  -18.8272
 UM4  C17  C  CR6   0  -0.161  -17.1698   5.7447  -14.6398
 UM4  C18  C  CR16  0  -0.288  -17.6721   4.5653  -14.0994
 UM4  C19  C  CR16  0  -0.283  -18.2397   4.5298  -12.8357
 UM4  C20  C  CR6   0  -0.012  -18.3199   5.7009  -12.0951
 UM4  C21  C  CR16  0  -0.412  -17.8125   6.8925  -12.6098
 UM4  C22  C  CR6   0   0.397  -17.2359   6.9188  -13.8750
 UM4  O23  O  O2    0  -0.453  -16.7273   8.0267  -14.4411
 UM4  C24  C  CH1   0  -0.017  -16.8421   9.2393  -13.7520
 UM4  C25  C  CH2   0  -0.515  -18.1579   9.9434  -13.7437
 UM4  C26  C  CH2   0  -0.519  -17.0230  10.4488  -14.5922
 UM4  C27  C  C     0   0.533  -18.9295   5.6318  -10.7342
 UM4  O28  O  O     0  -0.447  -18.8418   4.6306  -10.0495
 UM4  N29  N  NH1   0  -0.727  -19.5938   6.7564  -10.3501
 UM4  C30  C  CR6   0   0.519  -20.2411   7.0289   -9.1516
 UM4  N31  N  N     0  -0.441  -20.8638   8.2020   -9.1592
 UM4  C32  C  CR16  0  -0.041  -21.5147   8.5863   -8.0755
 UM4  C33  C  CR16  0  -0.377  -21.5888   7.8282   -6.9172
 UM4  C34  C  CR6   0  -0.079  -20.9350   6.6074   -6.9196
 UM4  C35  C  CR16  0  -0.394  -20.2446   6.1823   -8.0438
 UM4  C36  C  CT    0   1.060  -20.9687   5.7004   -5.7233
 UM4  F37  F  F     0  -0.307  -19.7374   5.3333   -5.3527
 UM4  F38  F  F     0  -0.309  -21.6463   4.5774   -5.9899
 UM4  F39  F  F     0  -0.297  -21.5480   6.2715   -4.6672
 UM4  C40  C  CR5   0   0.530  -12.2418   8.3555  -20.6220
 UM4  C41  C  CH2   0  -0.587  -10.7575   8.6060  -20.7800
 UM4  C42  C  CH2   0  -0.465  -10.1137   7.7402  -19.7024
 UM4  O43  O  O     0  -0.500  -13.1216   8.6710  -21.4074
 UM4  H1   H  HCR6  0   0.267  -17.8664   4.7150  -20.8399
 UM4  H2   H  HCR6  0   0.303  -15.5606   5.3285  -20.1514
 UM4  H3   H  HCH1  0   0.271  -13.5942   5.3646  -18.9367
 UM4  H4   H  HNH2  0   0.401  -20.4041   4.7671  -17.1524
 UM4  H5   H  HNH2  0   0.415  -19.3878   5.1416  -15.8239
 UM4  H6   H  HCH2  0   0.233  -12.6416   6.7560  -16.3977
 UM4  H7   H  HCH2  0   0.253  -12.5390   5.0320  -16.7098
 UM4  H8   H  HCH2  0   0.226  -11.0950   5.4301  -18.6837
 UM4  H9   H  HCH2  0   0.249  -10.3824   6.1730  -17.2565
 UM4  H10  H  HCR5  0   0.242  -11.1575   8.3685  -17.8977
 UM4  H11  H  HCH2  0   0.247  -13.9135   8.2688  -18.0677
 UM4  H12  H  HCH2  0   0.262  -14.4797   7.5882  -19.5942
 UM4  H13  H  HCR6  0   0.276  -17.6011   3.6522  -14.6774
 UM4  H14  H  HCR6  0   0.267  -18.6182   3.5980  -12.4394
 UM4  H15  H  HCR6  0   0.291  -17.8393   7.7968  -12.0170
 UM4  H16  H  HCH1  0   0.269  -16.2096   9.3090  -12.8706
 UM4  H17  H  HCH2  0   0.264  -18.4325  10.4918  -12.8517
 UM4  H18  H  HCH2  0   0.268  -18.9867   9.4668  -14.2522
 UM4  H19  H  HCH2  0   0.265  -17.1002  10.3090  -15.6632
 UM4  H20  H  HCH2  0   0.263  -16.5087  11.3518  -14.2909
 UM4  H21  H  HNH1  0   0.415  -19.7175   7.4898  -11.0335
 UM4  H22  H  HCR6  0   0.283  -22.0073   9.5498   -8.1254
 UM4  H23  H  HCR6  0   0.287  -22.1403   8.1973   -6.0656
 UM4  H24  H  HCR6  0   0.309  -19.7302   5.2352   -8.0653
 UM4  H25  H  HCH2  0   0.273  -10.4219   8.3801  -21.7916
 UM4  H26  H  HCH2  0   0.272  -10.5792   9.6718  -20.6087
 UM4  H27  H  HCH2  0   0.243   -9.8520   6.7633  -20.1142
 UM4  H28  H  HCH2  0   0.256   -9.2102   8.1757  -19.2803

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
 UM4  O43  C40  double    1.221  0.020  1.221
 UM4  C41  C40  single    1.514  0.020  1.514
 UM4  C41  C42  single    1.525  0.020  1.525
 UM4  C40  N15  single    1.347  0.020  1.347
 UM4  C02  C03  aromatic  1.347  0.020  1.347
 UM4  C02  N01  aromatic  1.362  0.020  1.362
 UM4  C42  C14  single    1.531  0.020  1.531
 UM4  C03  N06  aromatic  1.383  0.020  1.383
 UM4  N15  C16  single    1.439  0.020  1.439
 UM4  N15  C14  single    1.455  0.020  1.455
 UM4  N01  C04  aromatic  1.309  0.020  1.309
 UM4  C16  C10  single    1.537  0.020  1.537
 UM4  C14  C13  single    1.520  0.020  1.520
 UM4  C10  C07  single    1.490  0.020  1.490
 UM4  C10  C12  single    1.529  0.020  1.529
 UM4  N06  C07  aromatic  1.354  0.020  1.354
 UM4  N06  C05  aromatic  1.382  0.020  1.382
 UM4  C13  C12  single    1.525  0.020  1.525
 UM4  C04  C05  aromatic  1.438  0.020  1.438
 UM4  C04  N11  single    1.343  0.020  1.343
 UM4  C07  N08  aromatic  1.315  0.020  1.315
 UM4  C05  C09  aromatic  1.383  0.020  1.383
 UM4  N08  C09  aromatic  1.352  0.020  1.352
 UM4  C09  C17  single    1.469  0.020  1.469
 UM4  C26  C25  single    1.504  0.020  1.504
 UM4  C26  C24  single    1.484  0.020  1.484
 UM4  C17  C18  aromatic  1.391  0.020  1.391
 UM4  C17  C22  aromatic  1.403  0.020  1.403
 UM4  O23  C22  single    1.344  0.020  1.344
 UM4  O23  C24  single    1.399  0.020  1.399
 UM4  C25  C24  single    1.492  0.020  1.492
 UM4  C18  C19  aromatic  1.386  0.020  1.386
 UM4  C22  C21  aromatic  1.391  0.020  1.391
 UM4  C19  C20  aromatic  1.388  0.020  1.388
 UM4  C21  C20  aromatic  1.394  0.020  1.394
 UM4  C20  C27  single    1.493  0.020  1.493
 UM4  C27  N29  single    1.361  0.020  1.361
 UM4  C27  O28  double    1.216  0.020  1.216
 UM4  N29  C30  single    1.389  0.020  1.389
 UM4  C30  N31  aromatic  1.328  0.020  1.328
 UM4  C30  C35  aromatic  1.394  0.020  1.394
 UM4  N31  C32  aromatic  1.321  0.020  1.321
 UM4  C35  C34  aromatic  1.386  0.020  1.386
 UM4  C32  C33  aromatic  1.386  0.020  1.386
 UM4  C34  C33  aromatic  1.385  0.020  1.385
 UM4  C34  C36  single    1.502  0.020  1.502
 UM4  F38  C36  single    1.338  0.020  1.338
 UM4  C36  F37  single    1.337  0.020  1.337
 UM4  C36  F39  single    1.333  0.020  1.333
 UM4  C02  H1   single    0.930  0.020  1.080
 UM4  C03  H2   single    0.930  0.020  1.080
 UM4  C10  H3   single    0.970  0.020  1.090
 UM4  N11  H4   single    0.860  0.020  1.020
 UM4  N11  H5   single    0.860  0.020  1.020
 UM4  C12  H6   single    0.970  0.020  1.090
 UM4  C12  H7   single    0.970  0.020  1.090
 UM4  C13  H8   single    0.970  0.020  1.090
 UM4  C13  H9   single    0.970  0.020  1.090
 UM4  C14  H10  single    0.970  0.020  1.090
 UM4  C16  H11  single    0.970  0.020  1.090
 UM4  C16  H12  single    0.970  0.020  1.090
 UM4  C18  H13  single    0.930  0.020  1.080
 UM4  C19  H14  single    0.930  0.020  1.080
 UM4  C21  H15  single    0.930  0.020  1.080
 UM4  C24  H16  single    0.970  0.020  1.090
 UM4  C25  H17  single    0.970  0.020  1.090
 UM4  C25  H18  single    0.970  0.020  1.090
 UM4  C26  H19  single    0.970  0.020  1.090
 UM4  C26  H20  single    0.970  0.020  1.090
 UM4  N29  H21  single    0.860  0.020  1.020
 UM4  C32  H22  single    0.930  0.020  1.080
 UM4  C33  H23  single    0.930  0.020  1.080
 UM4  C35  H24  single    0.930  0.020  1.080
 UM4  C41  H25  single    0.970  0.020  1.090
 UM4  C41  H26  single    0.970  0.020  1.090
 UM4  C42  H27  single    0.970  0.020  1.090
 UM4  C42  H28  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
 UM4  C04  N01  C02  118.47  3.000
 UM4  H1   C02  C03  118.98  3.000
 UM4  H1   C02  N01  116.12  3.000
 UM4  C03  C02  N01  124.90  3.000
 UM4  H2   C03  N06  118.59  3.000
 UM4  H2   C03  C02  124.53  3.000
 UM4  N06  C03  C02  116.88  3.000
 UM4  N11  C04  C05  119.60  3.000
 UM4  N11  C04  N01  119.04  3.000
 UM4  C05  C04  N01  121.33  3.000
 UM4  C09  C05  N06  105.06  3.000
 UM4  C09  C05  C04  137.60  3.000
 UM4  N06  C05  C04  117.29  3.000
 UM4  C07  N06  C05  107.60  3.000
 UM4  C05  N06  C03  121.07  3.000
 UM4  C07  N06  C03  131.33  3.000
 UM4  C10  C07  N08  126.39  3.000
 UM4  N08  C07  N06  110.42  3.000
 UM4  C10  C07  N06  123.17  3.000
 UM4  C09  N08  C07  107.54  3.000
 UM4  C17  C09  N08  122.21  3.000
 UM4  C17  C09  C05  128.35  3.000
 UM4  N08  C09  C05  109.38  3.000
 UM4  H3   C10  C16  107.95  3.000
 UM4  H3   C10  C12  108.04  3.000
 UM4  C16  C10  C12  109.62  3.000
 UM4  H3   C10  C07  108.80  3.000
 UM4  C12  C10  C07  112.03  3.000
 UM4  C16  C10  C07  110.27  3.000
 UM4  H5   N11  H4   116.99  3.000
 UM4  H5   N11  C04  121.99  3.000
 UM4  H4   N11  C04  118.22  3.000
 UM4  H7   C12  H6   106.87  3.000
 UM4  H7   C12  C13  110.21  3.000
 UM4  H6   C12  C13  110.09  3.000
 UM4  H7   C12  C10  110.04  3.000
 UM4  H6   C12  C10  109.51  3.000
 UM4  C13  C12  C10  110.07  3.000
 UM4  H9   C13  H8   107.16  3.000
 UM4  H9   C13  C14  109.21  3.000
 UM4  H8   C13  C14  109.11  3.000
 UM4  H9   C13  C12  110.37  3.000
 UM4  H8   C13  C12  109.61  3.000
 UM4  C14  C13  C12  111.28  3.000
 UM4  H10  C14  C42  110.69  3.000
 UM4  H10  C14  N15  108.99  3.000
 UM4  C42  C14  N15  102.55  3.000
 UM4  H10  C14  C13  108.83  3.000
 UM4  N15  C14  C13  110.43  3.000
 UM4  C42  C14  C13  115.11  3.000
 UM4  C40  N15  C16  124.85  3.000
 UM4  C16  N15  C14  119.69  3.000
 UM4  C40  N15  C14  114.40  3.000
 UM4  H12  C16  H11  107.57  3.000
 UM4  H12  C16  N15  108.60  3.000
 UM4  H11  C16  N15  109.94  3.000
 UM4  H12  C16  C10  111.87  3.000
 UM4  H11  C16  C10  108.81  3.000
 UM4  N15  C16  C10  110.02  3.000
 UM4  C22  C17  C18  118.74  3.000
 UM4  C22  C17  C09  120.87  3.000
 UM4  C18  C17  C09  120.39  3.000
 UM4  H13  C18  C19  119.47  3.000
 UM4  H13  C18  C17  118.94  3.000
 UM4  C19  C18  C17  121.59  3.000
 UM4  H14  C19  C20  120.76  3.000
 UM4  H14  C19  C18  119.99  3.000
 UM4  C20  C19  C18  119.25  3.000
 UM4  C27  C20  C21  121.67  3.000
 UM4  C27  C20  C19  118.09  3.000
 UM4  C21  C20  C19  120.22  3.000
 UM4  H15  C21  C22  119.55  3.000
 UM4  H15  C21  C20  120.22  3.000
 UM4  C22  C21  C20  120.21  3.000
 UM4  O23  C22  C21  123.76  3.000
 UM4  C21  C22  C17  119.98  3.000
 UM4  O23  C22  C17  116.26  3.000
 UM4  C24  O23  C22  118.41  3.000
 UM4  H16  C24  C26  118.54  3.000
 UM4  H16  C24  C25  118.57  3.000
 UM4  C26  C24  C25   60.73  3.000
 UM4  H16  C24  O23  114.02  3.000
 UM4  C25  C24  O23  118.94  3.000
 UM4  C26  C24  O23  115.94  3.000
 UM4  H18  C25  H17  114.57  3.000
 UM4  H18  C25  C26  117.40  3.000
 UM4  H17  C25  C26  119.07  3.000
 UM4  H18  C25  C24  117.68  3.000
 UM4  H17  C25  C24  117.85  3.000
 UM4  C26  C25  C24   59.35  3.000
 UM4  H20  C26  H19  114.65  3.000
 UM4  H20  C26  C25  118.81  3.000
 UM4  H19  C26  C25  117.44  3.000
 UM4  H20  C26  C24  117.68  3.000
 UM4  H19  C26  C24  117.62  3.000
 UM4  C25  C26  C24   59.92  3.000
 UM4  N29  C27  O28  123.81  3.000
 UM4  O28  C27  C20  121.46  3.000
 UM4  N29  C27  C20  114.72  3.000
 UM4  H21  N29  C30  112.60  3.000
 UM4  H21  N29  C27  117.95  3.000
 UM4  C30  N29  C27  129.25  3.000
 UM4  C35  C30  N31  122.66  3.000
 UM4  C35  C30  N29  124.58  3.000
 UM4  N31  C30  N29  112.76  3.000
 UM4  C32  N31  C30  118.89  3.000
 UM4  H22  C32  C33  120.04  3.000
 UM4  H22  C32  N31  116.42  3.000
 UM4  C33  C32  N31  123.54  3.000
 UM4  H23  C33  C34  122.95  3.000
 UM4  H23  C33  C32  119.96  3.000
 UM4  C34  C33  C32  117.09  3.000
 UM4  C36  C34  C35  118.17  3.000
 UM4  C36  C34  C33  121.36  3.000
 UM4  C35  C34  C33  120.46  3.000
 UM4  H24  C35  C34  121.56  3.000
 UM4  H24  C35  C30  121.09  3.000
 UM4  C34  C35  C30  117.35  3.000
 UM4  F39  C36  F38  107.29  3.000
 UM4  F39  C36  F37  107.35  3.000
 UM4  F38  C36  F37  106.92  3.000
 UM4  F39  C36  C34  112.47  3.000
 UM4  F37  C36  C34  111.47  3.000
 UM4  F38  C36  C34  111.07  3.000
 UM4  O43  C40  C41  126.64  3.000
 UM4  C41  C40  N15  107.60  3.000
 UM4  O43  C40  N15  125.74  3.000
 UM4  H26  C41  H25  107.29  3.000
 UM4  H26  C41  C42  111.94  3.000
 UM4  H25  C41  C42  114.10  3.000
 UM4  H26  C41  C40  107.74  3.000
 UM4  H25  C41  C40  111.39  3.000
 UM4  C42  C41  C40  104.26  3.000
 UM4  H28  C42  H27  107.78  3.000
 UM4  H28  C42  C41  113.42  3.000
 UM4  H27  C42  C41  110.04  3.000
 UM4  H28  C42  C14  112.04  3.000
 UM4  H27  C42  C14  109.40  3.000
 UM4  C41  C42  C14  104.12  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
 UM4  CONST_01  N06  C03  C02  N01     0.00   0.0  0
 UM4  CONST_02  N06  C05  C04  N01     0.00   0.0  0
 UM4  CONST_03  C09  C05  C04  N01   180.00   0.0  0
 UM4  CONST_04  C07  N06  C03  C02   180.00   0.0  0
 UM4  CONST_05  C05  N06  C03  C02     0.00   0.0  0
 UM4  CONST_06  C05  C04  N01  C02     0.00   0.0  0
 UM4  CONST_07  C04  N01  C02  C03     0.00   0.0  0
 UM4  CONST_08  N08  C07  N06  C03   180.00   0.0  0
 UM4  CONST_09  C04  C05  N06  C03     0.00   0.0  0
 UM4  CONST_10  C09  C05  N06  C03   180.00   0.0  0
 UM4  CONST_11  C07  N06  C05  C04   180.00   0.0  0
 UM4  CONST_12  N08  C09  C05  C04   180.00   0.0  0
 UM4  CONST_13  C17  C09  C05  C04     0.00   0.0  0
 UM4  CONST_14  N08  C07  N06  C05     0.00   0.0  0
 UM4  CONST_15  C07  N08  C09  C05     0.00   0.0  0
 UM4  CONST_18  C09  N08  C07  N06     0.00   0.0  0
 UM4  CONST_19  N08  C09  C05  N06     0.00   0.0  0
 UM4  CONST_20  C17  C09  C05  N06   180.00   0.0  0
 UM4  CONST_21  C09  C05  N06  C07     0.00   0.0  0
 UM4  CONST_22  C17  C09  N08  C07   180.00   0.0  0
 UM4  CONST_25  C19  C18  C17  C09   180.00   0.0  0
 UM4  CONST_26  C21  C22  C17  C09   180.00   0.0  0
 UM4  CONST_27  C20  C19  C18  C17     0.00   0.0  0
 UM4  CONST_28  C20  C21  C22  C17     0.00   0.0  0
 UM4  CONST_29  C21  C22  C17  C18     0.00   0.0  0
 UM4  CONST_30  C21  C20  C19  C18     0.00   0.0  0
 UM4  CONST_31  C22  C17  C18  C19     0.00   0.0  0
 UM4  CONST_32  C22  C21  C20  C19     0.00   0.0  0
 UM4  CONST_33  C33  C32  N31  C30     0.00   0.0  0
 UM4  CONST_34  C33  C34  C35  C30     0.00   0.0  0
 UM4  CONST_35  C34  C35  C30  N31     0.00   0.0  0
 UM4  CONST_36  C34  C33  C32  N31     0.00   0.0  0
 UM4  CONST_37  C35  C30  N31  C32     0.00   0.0  0
 UM4  CONST_38  C35  C34  C33  C32     0.00   0.0  0
 UM4  CONST_39  C10  C07  N06  C03     0.00   0.0  0
 UM4  CONST_40  C10  C07  N06  C05   180.00   0.0  0
 UM4  CONST_41  C10  C07  N08  C09   180.00   0.0  0
 UM4  CONST_42  C41  C40  N15  C14     0.00   0.0  0
 UM4  CONST_43  C41  C40  N15  C16   180.00   0.0  0
 UM4  CONST_44  N11  C04  N01  C02   180.00   0.0  0
 UM4  CONST_45  N11  C04  C05  N06   180.00   0.0  0
 UM4  CONST_46  N11  C04  C05  C09     0.00   0.0  0
 UM4  CONST_47  O23  C22  C17  C09     0.00   0.0  0
 UM4  CONST_48  O23  C22  C17  C18   180.00   0.0  0
 UM4  CONST_49  C27  C20  C19  C18   180.00   0.0  0
 UM4  CONST_50  O23  C22  C21  C20   180.00   0.0  0
 UM4  CONST_51  C27  C20  C21  C22   180.00   0.0  0
 UM4  CONST_52  C32  N31  C30  N29   180.00   0.0  0
 UM4  CONST_53  C34  C35  C30  N29   180.00   0.0  0
 UM4  CONST_54  C36  C34  C35  C30   180.00   0.0  0
 UM4  CONST_55  C36  C34  C33  C32   180.00   0.0  0
 UM4  CONST_56  O43  C40  N15  C14   180.00   0.0  0
 UM4  CONST_57  O43  C40  N15  C16     0.00   0.0  0
 UM4  CONST_58  H2   C03  C02  N01   180.00   0.0  0
 UM4  CONST_59  H1   C02  N01  C04   180.00   0.0  0
 UM4  CONST_60  H13  C18  C17  C09     0.00   0.0  0
 UM4  CONST_61  H14  C19  C18  C17   180.00   0.0  0
 UM4  CONST_62  H15  C21  C22  C17   180.00   0.0  0
 UM4  CONST_63  H22  C32  N31  C30   180.00   0.0  0
 UM4  CONST_64  H24  C35  C30  N31   180.00   0.0  0
 UM4  CONST_65  H23  C33  C32  N31   180.00   0.0  0
 UM4  CONST_66  C30  N29  C27  C20   180.00   0.0  0
 UM4  CONST_67  N31  C30  N29  C27   180.00   0.0  0
 UM4  CONST_68  C35  C30  N29  C27     0.00   0.0  0
 UM4  CONST_69  H4   N11  C04  N01     0.00   0.0  0
 UM4  CONST_70  H5   N11  C04  N01   180.00   0.0  0
 UM4  CONST_71  H21  N29  C30  N31     0.00   0.0  0
 UM4  CONST_72  C30  N29  C27  O28     0.00   0.0  0
 UM4  Var_01    C40  N15  C16  C10   140.85  30.0  1
 UM4  Var_02    C14  C13  C12  C10    57.13  30.0  1
 UM4  Var_03    C40  C41  C42  C14   -24.51  30.0  1
 UM4  Var_04    C42  C41  C40  N15    14.19  30.0  1
 UM4  Var_05    C26  C24  O23  C22  -146.06  30.0  3
 UM4  Var_06    C25  C26  C24  O23   110.13  30.0  1
 UM4  Var_07    H17  C25  C26  C24   106.97  30.0  1
 UM4  Var_08    N29  C27  C20  C19  -147.89  30.0  2
 UM4  Var_09    F38  C36  C34  C33   113.20  30.0  2

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
 UM4  chir_01  C10  C16  C07  C12  positiv
 UM4  chir_02  C14  N15  C42  C13  positiv
 UM4  chir_03  C24  C26  O23  C25  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
 UM4  plan-1  C14  0.020
 UM4  plan-1  N15  0.020
 UM4  plan-1  C16  0.020
 UM4  plan-1  C40  0.020
 UM4  plan-1  C41  0.020
 UM4  plan-1  O43  0.020
 UM4  plan-2  C09  0.020
 UM4  plan-2  C17  0.020
 UM4  plan-2  C18  0.020
 UM4  plan-2  C19  0.020
 UM4  plan-2  C20  0.020
 UM4  plan-2  C21  0.020
 UM4  plan-2  C22  0.020
 UM4  plan-2  O23  0.020
 UM4  plan-2  C27  0.020
 UM4  plan-2  H13  0.020
 UM4  plan-2  H14  0.020
 UM4  plan-2  H15  0.020
 UM4  plan-3  N29  0.020
 UM4  plan-3  C30  0.020
 UM4  plan-3  N31  0.020
 UM4  plan-3  C32  0.020
 UM4  plan-3  C33  0.020
 UM4  plan-3  C34  0.020
 UM4  plan-3  C35  0.020
 UM4  plan-3  C36  0.020
 UM4  plan-3  H22  0.020
 UM4  plan-3  H23  0.020
 UM4  plan-3  H24  0.020
 UM4  plan-4  N01  0.020
 UM4  plan-4  C02  0.020
 UM4  plan-4  C03  0.020
 UM4  plan-4  C04  0.020
 UM4  plan-4  C05  0.020
 UM4  plan-4  N06  0.020
 UM4  plan-4  C07  0.020
 UM4  plan-4  N08  0.020
 UM4  plan-4  C09  0.020
 UM4  plan-4  C10  0.020
 UM4  plan-4  N11  0.020
 UM4  plan-4  C17  0.020
 UM4  plan-4  H1   0.020
 UM4  plan-4  H2   0.020
 UM4  plan-5  C04  0.020
 UM4  plan-5  N11  0.020
 UM4  plan-5  H4   0.020
 UM4  plan-5  H5   0.020
 UM4  plan-6  C20  0.020
 UM4  plan-6  C27  0.020
 UM4  plan-6  O28  0.020
 UM4  plan-6  N29  0.020
 UM4  plan-6  C30  0.020
 UM4  plan-6  H21  0.020

