# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 13:16:36 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
#
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
 UXT  UXT  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  84  41  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UXT
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
 UXT  C10  C  CR16  0  -0.336  13.8709  -22.9444  -15.0494
 UXT  C13  C  CR6   0   0.381  13.9122  -22.0430  -13.9752
 UXT  C15  C  CH2   0  -0.257  12.9005  -21.0051  -12.0004
 UXT  C17  C  CH2   0  -0.398  10.7548  -19.8157  -12.5944
 UXT  C20  C  CH2   0  -0.350  10.3081  -19.1682   -9.7987
 UXT  C22  C  CR6   0   0.556   9.9279  -17.0725  -10.9942
 UXT  C24  C  CR16  0   0.054  10.4730  -15.1254   -9.9676
 UXT  C26  C  CR6   0   0.526   9.9532  -14.9880  -12.1547
 UXT  C28  C  CH2   0  -0.371   9.4611  -14.6850  -14.5531
 UXT  C02  C  CT    0  -0.098  21.1128  -23.9915  -15.3263
 UXT  C03  C  CH3   0  -0.648  21.3560  -25.1290  -16.3199
 UXT  C04  C  CH2   0  -0.403  19.8203  -24.2253  -14.5350
 UXT  C05  C  CH2   0  -0.280  18.5630  -24.0379  -15.3687
 UXT  C07  C  CH2   0  -0.327  17.2875  -22.4820  -16.6833
 UXT  C08  C  CR6   0   0.068  16.1175  -22.3460  -15.7461
 UXT  C09  C  CR16  0  -0.300  14.9534  -23.0844  -15.9060
 UXT  C11  C  CR16  0  -0.272  16.1630  -21.4593  -14.6743
 UXT  C12  C  CR16  0  -0.346  15.0978  -21.3079  -13.8044
 UXT  C16  C  CT    0   0.043  11.5091  -20.6178  -11.5196
 UXT  C18  C  CH2   0  -0.352   9.4541  -19.2479  -12.0412
 UXT  C19  C  CH2   0  -0.433  11.6370  -19.7775  -10.2437
 UXT  C29  C  CR6   0   0.090   8.0170  -15.1163  -14.6870
 UXT  C30  C  CR16  0  -0.299   7.6884  -16.2197  -15.4677
 UXT  C31  C  CR16  0  -0.240   6.3631  -16.6016  -15.6352
 UXT  C32  C  CR16  0  -0.267   5.3491  -15.8835  -15.0168
 UXT  C33  C  CR16  0  -0.239   5.6699  -14.7834  -14.2306
 UXT  C34  C  CR16  0  -0.284   6.9946  -14.4034  -14.0671
 UXT  C35  C  CR16  0  -0.505   9.7427  -16.3671  -12.1877
 UXT  C37  C  CH2   0  -0.417  11.8922  -23.0000  -13.0553
 UXT  C38  C  C     0   0.498  10.9108  -22.9830  -11.9018
 UXT  C40  C  CH2   0  -0.284  19.6837  -22.5217  -16.8409
 UXT  C41  C  CH2   0  -0.404  20.9799  -22.6495  -16.0561
 UXT  N06  N  NT    0  -0.412  18.5323  -22.7213  -15.9801
 UXT  N14  N  NT    0  -0.538  12.8275  -21.8988  -13.1287
 UXT  N21  N  NT    0  -0.472   9.7090  -18.4118  -10.8840
 UXT  N23  N  N     0  -0.495  10.3097  -16.4299   -9.8753
 UXT  N25  N  N     0  -0.483  10.3173  -14.3549  -11.0238
 UXT  N27  N  NH1   0  -0.653   9.8230  -14.2086  -13.2462
 UXT  N36  N  NH1   0  -0.623  10.7970  -21.8480  -11.2025
 UXT  H1   H  HCR6  0   0.262  12.9920  -23.5453  -15.2375
 UXT  H2   H  HCH2  0   0.238  13.4701  -21.4311  -11.1609
 UXT  H3   H  HCH2  0   0.258  13.4043  -20.0870  -12.3008
 UXT  H4   H  HCH2  0   0.254  10.5465  -20.4444  -13.4627
 UXT  H5   H  HCH2  0   0.241  11.3878  -18.9925  -12.9390
 UXT  H6   H  HCH2  0   0.280  10.4618  -18.5244   -8.9390
 UXT  H7   H  HCH2  0   0.248   9.5995  -19.9427   -9.4901
 UXT  H8   H  HCR6  0   0.242  10.7752  -14.6219   -9.0532
 UXT  H9   H  HCH2  0   0.254  10.1170  -15.5070  -14.8575
 UXT  H10  H  HCH2  0   0.286   9.6591  -13.8704  -15.2513
 UXT  H11  H  HCH3  0   0.219  22.1623  -23.1301  -13.6295
 UXT  H12  H  HCH3  0   0.220  22.3997  -24.8701  -13.8106
 UXT  H13  H  HCH3  0   0.220  23.2309  -23.7499  -14.8907
 UXT  H14  H  HCH3  0   0.221  21.4496  -26.0831  -15.7963
 UXT  H15  H  HCH3  0   0.227  20.5554  -25.2378  -17.0527
 UXT  H16  H  HCH3  0   0.221  22.2819  -24.9632  -16.8753
 UXT  H17  H  HCH2  0   0.215  19.7857  -23.5210  -13.6966
 UXT  H18  H  HCH2  0   0.221  19.8221  -25.2298  -14.1012
 UXT  H19  H  HCH2  0   0.236  17.6889  -24.1478  -14.7227
 UXT  H20  H  HCH2  0   0.187  18.4811  -24.8321  -16.1324
 UXT  H21  H  HCH2  0   0.239  17.4022  -21.5537  -17.2524
 UXT  H22  H  HCH2  0   0.205  17.0739  -23.2704  -17.4258
 UXT  H23  H  HCR6  0   0.241  14.8790  -23.7971  -16.7199
 UXT  H24  H  HCR6  0   0.237  17.0631  -20.8823  -14.4984
 UXT  H25  H  HCR6  0   0.260  15.2142  -20.6204  -12.9789
 UXT  H26  H  HCH2  0   0.270   8.9093  -18.7008  -12.8069
 UXT  H27  H  HCH2  0   0.260   8.7901  -20.0587  -11.7278
 UXT  H28  H  HCH2  0   0.257  12.0557  -20.3885   -9.4399
 UXT  H29  H  HCH2  0   0.252  12.3472  -18.9679  -10.4338
 UXT  H30  H  HCR6  0   0.250   8.4764  -16.7904  -15.9463
 UXT  H31  H  HCR6  0   0.253   6.1250  -17.4651  -16.2431
 UXT  H32  H  HCR6  0   0.253   4.3158  -16.1801  -15.1432
 UXT  H33  H  HCR6  0   0.253   4.8850  -14.2190  -13.7433
 UXT  H34  H  HCR6  0   0.247   7.2336  -13.5465  -13.4487
 UXT  H35  H  HCR6  0   0.274   9.4600  -16.8565  -13.1053
 UXT  H36  H  HCH2  0   0.278  11.2777  -23.0445  -13.9622
 UXT  H37  H  HCH2  0   0.269  12.4163  -23.9610  -12.9948
 UXT  H38  H  HCH2  0   0.231  19.6238  -21.5197  -17.2744
 UXT  H39  H  HCH2  0   0.187  19.6820  -23.2262  -17.6916
 UXT  H40  H  HCH2  0   0.222  21.8279  -22.5033  -16.7322
 UXT  H41  H  HCH2  0   0.216  21.0204  -21.8383  -15.3213
 UXT  H43  H  HNH1  0   0.390  10.0114  -13.2282  -13.1210
 UXT  H44  H  HNH1  0   0.398  10.1084  -21.8465  -10.4630
 UXT  O39  O  O     0  -0.487  10.2554  -23.9865  -11.6631
 UXT  C01  C  CH3   0  -0.637  22.2937  -23.9315  -14.3595

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
 UXT  C07  N06  single    1.450  0.020  1.450
 UXT  C07  C08  single    1.505  0.020  1.505
 UXT  C40  C41  single    1.521  0.020  1.521
 UXT  C40  N06  single    1.451  0.020  1.451
 UXT  C03  C02  single    1.530  0.020  1.530
 UXT  C41  C02  single    1.533  0.020  1.533
 UXT  N06  C05  single    1.452  0.020  1.452
 UXT  C08  C09  aromatic  1.388  0.020  1.388
 UXT  C08  C11  aromatic  1.392  0.020  1.392
 UXT  C09  C10  aromatic  1.387  0.020  1.387
 UXT  C31  C30  aromatic  1.389  0.020  1.389
 UXT  C31  C32  aromatic  1.388  0.020  1.388
 UXT  C30  C29  aromatic  1.391  0.020  1.391
 UXT  C05  C04  single    1.520  0.020  1.520
 UXT  C11  C12  aromatic  1.384  0.020  1.384
 UXT  C02  C04  single    1.533  0.020  1.533
 UXT  C02  C01  single    1.527  0.020  1.527
 UXT  C10  C13  aromatic  1.403  0.020  1.403
 UXT  C32  C33  aromatic  1.390  0.020  1.390
 UXT  C29  C28  single    1.513  0.020  1.513
 UXT  C29  C34  aromatic  1.392  0.020  1.392
 UXT  C12  C13  aromatic  1.405  0.020  1.405
 UXT  C28  N27  single    1.437  0.020  1.437
 UXT  C13  N14  single    1.383  0.020  1.383
 UXT  C37  N14  single    1.447  0.020  1.447
 UXT  C37  C38  single    1.515  0.020  1.515
 UXT  N14  C15  single    1.441  0.020  1.441
 UXT  C33  C34  aromatic  1.388  0.020  1.388
 UXT  C17  C18  single    1.523  0.020  1.523
 UXT  C17  C16  single    1.539  0.020  1.539
 UXT  N27  C26  single    1.347  0.020  1.347
 UXT  C18  N21  single    1.450  0.020  1.450
 UXT  C38  O39  double    1.222  0.020  1.222
 UXT  C38  N36  single    1.338  0.020  1.338
 UXT  C35  C26  aromatic  1.396  0.020  1.396
 UXT  C35  C22  aromatic  1.399  0.020  1.399
 UXT  C15  C16  single    1.522  0.020  1.522
 UXT  C16  N36  single    1.456  0.020  1.456
 UXT  C16  C19  single    1.533  0.020  1.533
 UXT  C26  N25  aromatic  1.346  0.020  1.346
 UXT  N21  C22  single    1.361  0.020  1.361
 UXT  N21  C20  single    1.452  0.020  1.452
 UXT  C22  N23  aromatic  1.346  0.020  1.346
 UXT  N25  C24  aromatic  1.317  0.020  1.317
 UXT  C19  C20  single    1.528  0.020  1.528
 UXT  N23  C24  aromatic  1.318  0.020  1.318
 UXT  C10  H1   single    0.930  0.020  1.080
 UXT  C15  H2   single    0.970  0.020  1.090
 UXT  C15  H3   single    0.970  0.020  1.090
 UXT  C17  H4   single    0.970  0.020  1.090
 UXT  C17  H5   single    0.970  0.020  1.090
 UXT  C20  H6   single    0.970  0.020  1.090
 UXT  C20  H7   single    0.970  0.020  1.090
 UXT  C24  H8   single    0.930  0.020  1.080
 UXT  C28  H9   single    0.970  0.020  1.090
 UXT  C28  H10  single    0.970  0.020  1.090
 UXT  C01  H11  single    0.970  0.020  1.090
 UXT  C01  H12  single    0.970  0.020  1.090
 UXT  C01  H13  single    0.970  0.020  1.090
 UXT  C03  H14  single    0.970  0.020  1.090
 UXT  C03  H15  single    0.970  0.020  1.090
 UXT  C03  H16  single    0.970  0.020  1.090
 UXT  C04  H17  single    0.970  0.020  1.090
 UXT  C04  H18  single    0.970  0.020  1.090
 UXT  C05  H19  single    0.970  0.020  1.090
 UXT  C05  H20  single    0.970  0.020  1.090
 UXT  C07  H21  single    0.970  0.020  1.090
 UXT  C07  H22  single    0.970  0.020  1.090
 UXT  C09  H23  single    0.930  0.020  1.080
 UXT  C11  H24  single    0.930  0.020  1.080
 UXT  C12  H25  single    0.930  0.020  1.080
 UXT  C18  H26  single    0.970  0.020  1.090
 UXT  C18  H27  single    0.970  0.020  1.090
 UXT  C19  H28  single    0.970  0.020  1.090
 UXT  C19  H29  single    0.970  0.020  1.090
 UXT  C30  H30  single    0.930  0.020  1.080
 UXT  C31  H31  single    0.930  0.020  1.080
 UXT  C32  H32  single    0.930  0.020  1.080
 UXT  C33  H33  single    0.930  0.020  1.080
 UXT  C34  H34  single    0.930  0.020  1.080
 UXT  C35  H35  single    0.930  0.020  1.080
 UXT  C37  H36  single    0.970  0.020  1.090
 UXT  C37  H37  single    0.970  0.020  1.090
 UXT  C40  H38  single    0.970  0.020  1.090
 UXT  C40  H39  single    0.970  0.020  1.090
 UXT  C41  H40  single    0.970  0.020  1.090
 UXT  C41  H41  single    0.970  0.020  1.090
 UXT  N27  H43  single    0.860  0.020  1.020
 UXT  N36  H44  single    0.860  0.020  1.020

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
 UXT  H1   C10  C09  118.08  3.000
 UXT  H1   C10  C13  120.95  3.000
 UXT  C09  C10  C13  120.97  3.000
 UXT  N14  C13  C12  122.18  3.000
 UXT  N14  C13  C10  120.83  3.000
 UXT  C12  C13  C10  117.00  3.000
 UXT  H3   C15  H2   107.29  3.000
 UXT  H3   C15  N14  109.28  3.000
 UXT  H2   C15  N14  112.55  3.000
 UXT  H3   C15  C16  107.18  3.000
 UXT  H2   C15  C16  109.31  3.000
 UXT  N14  C15  C16  111.02  3.000
 UXT  H5   C17  H4   107.04  3.000
 UXT  H5   C17  C18  109.14  3.000
 UXT  H4   C17  C18  109.91  3.000
 UXT  H5   C17  C16  109.18  3.000
 UXT  H4   C17  C16  110.41  3.000
 UXT  C18  C17  C16  111.06  3.000
 UXT  H7   C20  H6   106.75  3.000
 UXT  H7   C20  N21  108.20  3.000
 UXT  H6   C20  N21  109.97  3.000
 UXT  H7   C20  C19  111.29  3.000
 UXT  H6   C20  C19  110.13  3.000
 UXT  N21  C20  C19  110.41  3.000
 UXT  N23  C22  N21  116.62  3.000
 UXT  N23  C22  C35  120.41  3.000
 UXT  N21  C22  C35  122.95  3.000
 UXT  H8   C24  N25  115.89  3.000
 UXT  H8   C24  N23  115.73  3.000
 UXT  N25  C24  N23  128.38  3.000
 UXT  N27  C26  N25  115.76  3.000
 UXT  N25  C26  C35  121.69  3.000
 UXT  N27  C26  C35  122.54  3.000
 UXT  H10  C28  H9   105.90  3.000
 UXT  H10  C28  N27  106.78  3.000
 UXT  H9   C28  N27  110.54  3.000
 UXT  H10  C28  C29  109.23  3.000
 UXT  H9   C28  C29  109.46  3.000
 UXT  N27  C28  C29  114.54  3.000
 UXT  C41  C02  C04  107.82  3.000
 UXT  C04  C02  C03  110.84  3.000
 UXT  C41  C02  C03  110.82  3.000
 UXT  C04  C02  C01  109.33  3.000
 UXT  C41  C02  C01  109.51  3.000
 UXT  C03  C02  C01  108.50  3.000
 UXT  H16  C03  H15  107.20  3.000
 UXT  H16  C03  H14  107.68  3.000
 UXT  H15  C03  H14  107.32  3.000
 UXT  H16  C03  C02  110.62  3.000
 UXT  H15  C03  C02  113.19  3.000
 UXT  H14  C03  C02  110.60  3.000
 UXT  H18  C04  H17  106.67  3.000
 UXT  H18  C04  C05  109.39  3.000
 UXT  H17  C04  C05  108.32  3.000
 UXT  H18  C04  C02  110.07  3.000
 UXT  H17  C04  C02  108.88  3.000
 UXT  C05  C04  C02  113.28  3.000
 UXT  H20  C05  H19  106.09  3.000
 UXT  H20  C05  N06  111.05  3.000
 UXT  H19  C05  N06  108.87  3.000
 UXT  H20  C05  C04  110.60  3.000
 UXT  H19  C05  C04  108.97  3.000
 UXT  N06  C05  C04  111.11  3.000
 UXT  H22  C07  H21  106.04  3.000
 UXT  H22  C07  N06  111.99  3.000
 UXT  H21  C07  N06  107.58  3.000
 UXT  H22  C07  C08  109.45  3.000
 UXT  H21  C07  C08  109.18  3.000
 UXT  N06  C07  C08  112.36  3.000
 UXT  C11  C08  C09  117.07  3.000
 UXT  C11  C08  C07  120.78  3.000
 UXT  C09  C08  C07  122.15  3.000
 UXT  H23  C09  C08  119.59  3.000
 UXT  H23  C09  C10  118.44  3.000
 UXT  C08  C09  C10  121.98  3.000
 UXT  H24  C11  C12  118.64  3.000
 UXT  H24  C11  C08  119.43  3.000
 UXT  C12  C11  C08  121.92  3.000
 UXT  H25  C12  C11  117.84  3.000
 UXT  H25  C12  C13  121.10  3.000
 UXT  C11  C12  C13  121.05  3.000
 UXT  N36  C16  C19  108.82  3.000
 UXT  C19  C16  C17  109.67  3.000
 UXT  N36  C16  C17  110.66  3.000
 UXT  C19  C16  C15  109.03  3.000
 UXT  N36  C16  C15  107.50  3.000
 UXT  C17  C16  C15  111.11  3.000
 UXT  H27  C18  H26  105.70  3.000
 UXT  H27  C18  N21  107.78  3.000
 UXT  H26  C18  N21  111.09  3.000
 UXT  H27  C18  C17  110.25  3.000
 UXT  H26  C18  C17  111.08  3.000
 UXT  N21  C18  C17  110.77  3.000
 UXT  H29  C19  H28  107.04  3.000
 UXT  H29  C19  C16  108.38  3.000
 UXT  H28  C19  C16  109.73  3.000
 UXT  H29  C19  C20  108.67  3.000
 UXT  H28  C19  C20  109.99  3.000
 UXT  C16  C19  C20  112.85  3.000
 UXT  C34  C29  C30  118.86  3.000
 UXT  C34  C29  C28  121.04  3.000
 UXT  C30  C29  C28  120.08  3.000
 UXT  H30  C30  C31  119.69  3.000
 UXT  H30  C30  C29  119.57  3.000
 UXT  C31  C30  C29  120.73  3.000
 UXT  H31  C31  C32  120.15  3.000
 UXT  H31  C31  C30  119.79  3.000
 UXT  C32  C31  C30  120.07  3.000
 UXT  H32  C32  C33  120.22  3.000
 UXT  H32  C32  C31  120.25  3.000
 UXT  C33  C32  C31  119.54  3.000
 UXT  H33  C33  C34  119.75  3.000
 UXT  H33  C33  C32  120.00  3.000
 UXT  C34  C33  C32  120.25  3.000
 UXT  H34  C34  C33  119.63  3.000
 UXT  H34  C34  C29  119.81  3.000
 UXT  C33  C34  C29  120.56  3.000
 UXT  H35  C35  C26  120.56  3.000
 UXT  H35  C35  C22  122.16  3.000
 UXT  C26  C35  C22  117.28  3.000
 UXT  H37  C37  H36  106.14  3.000
 UXT  H37  C37  N14  111.17  3.000
 UXT  H36  C37  N14  110.56  3.000
 UXT  H37  C37  C38  106.12  3.000
 UXT  H36  C37  C38  105.50  3.000
 UXT  N14  C37  C38  116.68  3.000
 UXT  O39  C38  N36  123.29  3.000
 UXT  N36  C38  C37  117.56  3.000
 UXT  O39  C38  C37  119.15  3.000
 UXT  H39  C40  H38  106.21  3.000
 UXT  H39  C40  N06  111.58  3.000
 UXT  H38  C40  N06  108.52  3.000
 UXT  H39  C40  C41  110.20  3.000
 UXT  H38  C40  C41  109.17  3.000
 UXT  N06  C40  C41  111.01  3.000
 UXT  H41  C41  H40  106.67  3.000
 UXT  H41  C41  C40  108.40  3.000
 UXT  H40  C41  C40  109.30  3.000
 UXT  H41  C41  C02  109.01  3.000
 UXT  H40  C41  C02  110.11  3.000
 UXT  C40  C41  C02  113.15  3.000
 UXT  C40  N06  C07  111.77  3.000
 UXT  C40  N06  C05  110.96  3.000
 UXT  C07  N06  C05  111.85  3.000
 UXT  C37  N14  C15  117.71  3.000
 UXT  C15  N14  C13  120.26  3.000
 UXT  C37  N14  C13  117.30  3.000
 UXT  C18  N21  C22  122.06  3.000
 UXT  C22  N21  C20  120.44  3.000
 UXT  C18  N21  C20  111.63  3.000
 UXT  C24  N23  C22  116.72  3.000
 UXT  C26  N25  C24  115.51  3.000
 UXT  H43  N27  C28  118.90  3.000
 UXT  H43  N27  C26  116.40  3.000
 UXT  C28  N27  C26  124.69  3.000
 UXT  H44  N36  C38  116.21  3.000
 UXT  H44  N36  C16  119.42  3.000
 UXT  C38  N36  C16  124.14  3.000
 UXT  H13  C01  H12  107.69  3.000
 UXT  H13  C01  H11  107.83  3.000
 UXT  H12  C01  H11  107.84  3.000
 UXT  H13  C01  C02  111.23  3.000
 UXT  H12  C01  C02  111.06  3.000
 UXT  H11  C01  C02  111.03  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
 UXT  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UXT  CONST_02  C11  C12  C13  C10     0.00   0.0  0
 UXT  CONST_03  C08  C09  C10  C13     0.00   0.0  0
 UXT  CONST_04  C08  C11  C12  C13     0.00   0.0  0
 UXT  CONST_05  N25  C26  C35  C22     0.00   0.0  0
 UXT  CONST_06  N25  C24  N23  C22     0.00   0.0  0
 UXT  CONST_07  C35  C26  N25  C24     0.00   0.0  0
 UXT  CONST_08  C35  C22  N23  C24     0.00   0.0  0
 UXT  CONST_09  N23  C22  C35  C26     0.00   0.0  0
 UXT  CONST_10  N23  C24  N25  C26     0.00   0.0  0
 UXT  CONST_11  C12  C11  C08  C09     0.00   0.0  0
 UXT  CONST_12  C12  C13  C10  C09     0.00   0.0  0
 UXT  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 UXT  CONST_14  C32  C33  C34  C29     0.00   0.0  0
 UXT  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 UXT  CONST_16  C33  C34  C29  C30     0.00   0.0  0
 UXT  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 UXT  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 UXT  CONST_19  N21  C22  N23  C24   180.00   0.0  0
 UXT  CONST_20  N21  C22  C35  C26   180.00   0.0  0
 UXT  CONST_21  N14  C13  C10  C09   180.00   0.0  0
 UXT  CONST_22  N14  C13  C12  C11   180.00   0.0  0
 UXT  CONST_23  C37  C38  N36  C16     0.00   0.0  0
 UXT  CONST_24  C07  C08  C09  C10   180.00   0.0  0
 UXT  CONST_25  N27  C26  C35  C22   180.00   0.0  0
 UXT  CONST_26  N27  C26  N25  C24   180.00   0.0  0
 UXT  CONST_27  C31  C30  C29  C28   180.00   0.0  0
 UXT  CONST_28  C33  C34  C29  C28   180.00   0.0  0
 UXT  CONST_29  C12  C11  C08  C07   180.00   0.0  0
 UXT  CONST_30  O39  C38  N36  C16   180.00   0.0  0
 UXT  CONST_31  H25  C12  C13  C10   180.00   0.0  0
 UXT  CONST_32  H23  C09  C10  C13   180.00   0.0  0
 UXT  CONST_33  H24  C11  C12  C13   180.00   0.0  0
 UXT  CONST_34  H8   C24  N23  C22   180.00   0.0  0
 UXT  CONST_35  H8   C24  N25  C26   180.00   0.0  0
 UXT  CONST_36  H1   C10  C09  C08   180.00   0.0  0
 UXT  CONST_37  H25  C12  C11  C08   180.00   0.0  0
 UXT  CONST_38  H24  C11  C08  C09   180.00   0.0  0
 UXT  CONST_39  H23  C09  C08  C11   180.00   0.0  0
 UXT  CONST_40  H1   C10  C13  C12   180.00   0.0  0
 UXT  CONST_41  H31  C31  C30  C29   180.00   0.0  0
 UXT  CONST_42  H33  C33  C34  C29   180.00   0.0  0
 UXT  CONST_43  H32  C32  C31  C30   180.00   0.0  0
 UXT  CONST_44  H34  C34  C29  C30   180.00   0.0  0
 UXT  CONST_45  H33  C33  C32  C31   180.00   0.0  0
 UXT  CONST_46  H30  C30  C31  C32   180.00   0.0  0
 UXT  CONST_47  H34  C34  C33  C32   180.00   0.0  0
 UXT  CONST_48  H31  C31  C32  C33   180.00   0.0  0
 UXT  CONST_49  H30  C30  C29  C34   180.00   0.0  0
 UXT  CONST_50  H32  C32  C33  C34   180.00   0.0  0
 UXT  CONST_51  H1   C10  C13  N14     0.00   0.0  0
 UXT  CONST_52  H25  C12  C13  N14     0.00   0.0  0
 UXT  CONST_53  H35  C35  C22  N21     0.00   0.0  0
 UXT  CONST_54  H35  C35  C22  N23   180.00   0.0  0
 UXT  CONST_55  H35  C35  C26  N25   180.00   0.0  0
 UXT  CONST_56  H44  N36  C38  C37   180.00   0.0  0
 UXT  CONST_57  C35  C26  N27  C28     0.00   0.0  0
 UXT  CONST_58  N25  C26  N27  C28   180.00   0.0  0
 UXT  CONST_59  H43  N27  C26  C35   180.00   0.0  0
 UXT  CONST_60  H43  N27  C26  N25     0.00   0.0  0
 UXT  CONST_61  H44  N36  C38  O39     0.00   0.0  0
 UXT  Var_01    C37  N14  C13  C10    22.65  30.0  2
 UXT  Var_02    C15  N14  C13  C10   177.75  30.0  2
 UXT  Var_03    C38  C37  N14  C13   165.66  30.0  1
 UXT  Var_04    C16  C15  N14  C13   159.60  30.0  1
 UXT  Var_05    C12  C13  N14  C15    -2.06  30.0  1
 UXT  Var_06    C38  C37  N14  C15     9.92  30.0  1
 UXT  Var_07    C18  C17  C16  C15  -171.34  30.0  3
 UXT  Var_08    C38  N36  C16  C15   -37.36  30.0  1
 UXT  Var_09    C20  C19  C16  C15   171.54  30.0  3
 UXT  Var_10    C22  N21  C18  C17    90.85  30.0  1
 UXT  Var_11    C20  N21  C18  C17   -62.18  30.0  1
 UXT  Var_12    N14  C15  C16  C17   -64.30  30.0  1
 UXT  Var_13    C38  N36  C16  C17    84.13  30.0  1
 UXT  Var_14    C20  C19  C16  C17    49.69  30.0  3
 UXT  Var_15    C35  C22  N21  C20   159.91  30.0  2
 UXT  Var_16    N23  C22  N21  C20   -21.60  30.0  2
 UXT  Var_17    N36  C16  C19  C20   -71.48  30.0  3
 UXT  Var_18    C19  C20  N21  C22   -93.70  30.0  1
 UXT  Var_19    N06  C40  C41  C02    56.41  30.0  1
 UXT  Var_20    N06  C05  C04  C02   -55.92  30.0  1
 UXT  Var_21    C40  N06  C05  C04    59.46  30.0  1
 UXT  Var_22    C40  C41  C02  C04   -50.27  30.0  1
 UXT  Var_23    C41  C40  N06  C05   -59.70  30.0  1
 UXT  Var_24    C41  C02  C04  C05    50.05  30.0  1
 UXT  Var_25    C37  N14  C13  C12  -157.15  30.0  2
 UXT  Var_26    N21  C18  C17  C16    57.38  30.0  1
 UXT  Var_27    C37  N14  C15  C16   -45.41  30.0  1
 UXT  Var_28    N21  C20  C19  C16   -54.11  30.0  1
 UXT  Var_29    N36  C16  C17  C18    69.32  30.0  3
 UXT  Var_30    C19  C16  C17  C18   -50.74  30.0  3
 UXT  Var_31    C35  C22  N21  C18     9.19  30.0  2
 UXT  Var_32    N23  C22  N21  C18  -172.33  30.0  2
 UXT  Var_33    C19  C20  N21  C18    59.83  30.0  1
 UXT  Var_34    N14  C15  C16  C19   174.72  30.0  1
 UXT  Var_35    C38  N36  C16  C19  -155.31  30.0  1
 UXT  Var_36    N36  C38  C37  N14    12.95  30.0  1
 UXT  Var_37    N36  C16  C15  N14    56.91  30.0  1
 UXT  Var_38    C40  C41  C02  C01  -169.13  30.0  1
 UXT  Var_39    C05  C04  C02  C01   169.03  30.0  1
 UXT  Var_40    C40  C41  C02  C03    71.21  30.0  1
 UXT  Var_41    C05  C04  C02  C03   -71.41  30.0  1
 UXT  Var_42    C07  N06  C05  C04  -174.99  30.0  1
 UXT  Var_43    C08  C07  N06  C05    69.16  30.0  2
 UXT  Var_44    C41  C40  N06  C07   174.71  30.0  1
 UXT  Var_45    C40  N06  C07  C08  -165.74  30.0  3
 UXT  Var_46    N06  C07  C08  C09  -128.36  30.0  2
 UXT  Var_47    N06  C07  C08  C11    51.83  30.0  2
 UXT  Var_48    O39  C38  C37  N14  -167.88  30.0  1
 UXT  Var_49    H36  C37  N14  C13   -73.81  30.0  1
 UXT  Var_50    H37  C37  N14  C13    43.81  30.0  1
 UXT  Var_51    H2   C15  N14  C13   -77.50  30.0  1
 UXT  Var_52    H3   C15  N14  C13    41.58  30.0  1
 UXT  Var_53    H36  C37  N14  C15   130.45  30.0  1
 UXT  Var_54    H37  C37  N14  C15  -111.93  30.0  1
 UXT  Var_55    H4   C17  C16  C15    66.48  30.0  3
 UXT  Var_56    H5   C17  C16  C15   -50.94  30.0  3
 UXT  Var_57    H44  N36  C16  C15   148.29  30.0  1
 UXT  Var_58    H28  C19  C16  C15   -65.42  30.0  3
 UXT  Var_59    H29  C19  C16  C15    51.14  30.0  3
 UXT  Var_60    H2   C15  C16  C17   170.95  30.0  1
 UXT  Var_61    H3   C15  C16  C17    54.97  30.0  1
 UXT  Var_62    H44  N36  C16  C17   -90.21  30.0  1
 UXT  Var_63    H28  C19  C16  C17   172.72  30.0  3
 UXT  Var_64    H29  C19  C16  C17   -70.72  30.0  3
 UXT  Var_65    H26  C18  N21  C20   173.87  30.0  1
 UXT  Var_66    H27  C18  N21  C20    58.51  30.0  1
 UXT  Var_67    H26  C18  N21  C22   -33.10  30.0  1
 UXT  Var_68    H27  C18  N21  C22  -148.46  30.0  1
 UXT  Var_69    H6   C20  N21  C22    28.03  30.0  1
 UXT  Var_70    H7   C20  N21  C22   144.29  30.0  1
 UXT  Var_71    H38  C40  C41  C02   176.00  30.0  1
 UXT  Var_72    H39  C40  C41  C02   -67.71  30.0  1
 UXT  Var_73    H19  C05  C04  C02  -175.87  30.0  1
 UXT  Var_74    H20  C05  C04  C02    67.88  30.0  1
 UXT  Var_75    H40  C41  C02  C04  -172.90  30.0  1
 UXT  Var_76    H41  C41  C02  C04    70.42  30.0  1
 UXT  Var_77    H38  C40  N06  C05  -179.68  30.0  1
 UXT  Var_78    H39  C40  N06  C05    63.64  30.0  1
 UXT  Var_79    H26  C18  C17  C16  -178.66  30.0  1
 UXT  Var_80    H27  C18  C17  C16   -61.83  30.0  1
 UXT  Var_81    H6   C20  C19  C16  -175.74  30.0  1
 UXT  Var_82    H7   C20  C19  C16    66.07  30.0  1
 UXT  Var_83    H6   C20  N21  C18  -178.44  30.0  1
 UXT  Var_84    H7   C20  N21  C18   -62.19  30.0  1
 UXT  Var_85    H4   C17  C16  C19  -172.92  30.0  3
 UXT  Var_86    H5   C17  C16  C19    69.66  30.0  3
 UXT  Var_87    H2   C15  C16  C19    49.97  30.0  1
 UXT  Var_88    H3   C15  C16  C19   -66.01  30.0  1
 UXT  Var_89    H44  N36  C16  C19    30.35  30.0  1
 UXT  Var_90    H2   C15  N14  C37    77.49  30.0  1
 UXT  Var_91    H3   C15  N14  C37  -163.42  30.0  1
 UXT  Var_92    H19  C05  N06  C40   179.46  30.0  1
 UXT  Var_93    H20  C05  N06  C40   -64.09  30.0  1
 UXT  Var_94    H17  C04  C02  C41   -70.54  30.0  1
 UXT  Var_95    H18  C04  C02  C41   172.87  30.0  1
 UXT  Var_96    H40  C41  C40  N06   179.49  30.0  1
 UXT  Var_97    H41  C41  C40  N06   -64.61  30.0  1
 UXT  Var_98    H17  C04  C05  N06    64.98  30.0  1
 UXT  Var_99    H18  C04  C05  N06  -179.12  30.0  1
 UXT  Var_100   H4   C17  C18  N21   179.85  30.0  1
 UXT  Var_101   H5   C17  C18  N21   -63.04  30.0  1
 UXT  Var_102   H28  C19  C20  N21  -177.00  30.0  1
 UXT  Var_103   H29  C19  C20  N21    66.13  30.0  1
 UXT  Var_104   H36  C37  C38  N36  -110.23  30.0  1
 UXT  Var_105   H37  C37  C38  N36   137.41  30.0  1
 UXT  Var_106   H4   C17  C16  N36   -52.86  30.0  3
 UXT  Var_107   H5   C17  C16  N36  -170.29  30.0  3
 UXT  Var_108   H2   C15  C16  N36   -67.84  30.0  1
 UXT  Var_109   H3   C15  C16  N36   176.19  30.0  1
 UXT  Var_110   H28  C19  C16  N36    51.55  30.0  3
 UXT  Var_111   H29  C19  C16  N36   168.11  30.0  3
 UXT  Var_112   C29  C28  N27  C26    71.50  30.0  1
 UXT  Var_113   N27  C28  C29  C30  -142.50  30.0  2
 UXT  Var_114   N27  C28  C29  C34    39.22  30.0  2
 UXT  Var_115   H40  C41  C02  C01    68.24  30.0  1
 UXT  Var_116   H41  C41  C02  C01   -48.45  30.0  1
 UXT  Var_117   H17  C04  C02  C01    48.44  30.0  1
 UXT  Var_118   H18  C04  C02  C01   -68.15  30.0  1
 UXT  Var_119   H40  C41  C02  C03   -51.42  30.0  1
 UXT  Var_120   H41  C41  C02  C03  -168.11  30.0  1
 UXT  Var_121   H17  C04  C02  C03   168.00  30.0  1
 UXT  Var_122   H18  C04  C02  C03    51.41  30.0  1
 UXT  Var_123   H14  C03  C02  C04   -60.30  30.0  3
 UXT  Var_124   H15  C03  C02  C04    60.17  30.0  3
 UXT  Var_125   H16  C03  C02  C04  -179.51  30.0  3
 UXT  Var_126   H11  C01  C02  C04   -59.02  30.0  3
 UXT  Var_127   H12  C01  C02  C04    60.96  30.0  3
 UXT  Var_128   H13  C01  C02  C04  -179.11  30.0  3
 UXT  Var_129   H21  C07  N06  C05  -170.65  30.0  2
 UXT  Var_130   H22  C07  N06  C05   -54.51  30.0  2
 UXT  Var_131   H38  C40  N06  C07    54.73  30.0  1
 UXT  Var_132   H39  C40  N06  C07   -61.95  30.0  1
 UXT  Var_133   H19  C05  N06  C07   -54.99  30.0  1
 UXT  Var_134   H20  C05  N06  C07    61.46  30.0  1
 UXT  Var_135   H21  C07  C08  C09   112.37  30.0  2
 UXT  Var_136   H22  C07  C08  C09    -3.28  30.0  2
 UXT  Var_137   H21  C07  C08  C11   -67.44  30.0  2
 UXT  Var_138   H22  C07  C08  C11   176.90  30.0  2
 UXT  Var_139   H9   C28  C29  C30   -17.73  30.0  2
 UXT  Var_140   H10  C28  C29  C30    97.80  30.0  2
 UXT  Var_141   H9   C28  C29  C34   164.00  30.0  2
 UXT  Var_142   H10  C28  C29  C34   -80.47  30.0  2
 UXT  Var_143   H21  C07  N06  C40   -45.54  30.0  2
 UXT  Var_144   H22  C07  N06  C40    70.60  30.0  2
 UXT  Var_145   H14  C03  C02  C41  -179.97  30.0  3
 UXT  Var_146   H15  C03  C02  C41   -59.50  30.0  3
 UXT  Var_147   H16  C03  C02  C41    60.82  30.0  3
 UXT  Var_148   H11  C01  C02  C41    58.90  30.0  3
 UXT  Var_149   H12  C01  C02  C41   178.89  30.0  3
 UXT  Var_150   H13  C01  C02  C41   -61.18  30.0  3
 UXT  Var_151   H36  C37  C38  O39    68.94  30.0  1
 UXT  Var_152   H37  C37  C38  O39   -43.42  30.0  1
 UXT  Var_153   H9   C28  N27  C26   -52.70  30.0  1
 UXT  Var_154   H10  C28  N27  C26  -167.44  30.0  1
 UXT  Var_155   H14  C03  C02  C01    59.76  30.0  3
 UXT  Var_156   H15  C03  C02  C01  -179.77  30.0  3
 UXT  Var_157   H16  C03  C02  C01   -59.45  30.0  3
 UXT  Var_158   H11  C01  C02  C03   179.98  30.0  3
 UXT  Var_159   H12  C01  C02  C03   -60.04  30.0  3
 UXT  Var_160   H13  C01  C02  C03    59.89  30.0  3
 UXT  Var_161   H43  N27  C28  C29  -109.57  30.0  3

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
 UXT  plan-1  C10  0.020
 UXT  plan-1  C13  0.020
 UXT  plan-1  C07  0.020
 UXT  plan-1  C08  0.020
 UXT  plan-1  C09  0.020
 UXT  plan-1  C11  0.020
 UXT  plan-1  C12  0.020
 UXT  plan-1  N14  0.020
 UXT  plan-1  H1   0.020
 UXT  plan-1  H23  0.020
 UXT  plan-1  H24  0.020
 UXT  plan-1  H25  0.020
 UXT  plan-2  C28  0.020
 UXT  plan-2  C29  0.020
 UXT  plan-2  C30  0.020
 UXT  plan-2  C31  0.020
 UXT  plan-2  C32  0.020
 UXT  plan-2  C33  0.020
 UXT  plan-2  C34  0.020
 UXT  plan-2  H30  0.020
 UXT  plan-2  H31  0.020
 UXT  plan-2  H32  0.020
 UXT  plan-2  H33  0.020
 UXT  plan-2  H34  0.020
 UXT  plan-3  C22  0.020
 UXT  plan-3  C24  0.020
 UXT  plan-3  C26  0.020
 UXT  plan-3  C35  0.020
 UXT  plan-3  N21  0.020
 UXT  plan-3  N23  0.020
 UXT  plan-3  N25  0.020
 UXT  plan-3  N27  0.020
 UXT  plan-3  H8   0.020
 UXT  plan-3  H35  0.020
 UXT  plan-4  C26  0.020
 UXT  plan-4  C28  0.020
 UXT  plan-4  N27  0.020
 UXT  plan-4  H43  0.020
 UXT  plan-5  C16  0.020
 UXT  plan-5  C37  0.020
 UXT  plan-5  C38  0.020
 UXT  plan-5  N36  0.020
 UXT  plan-5  H44  0.020
 UXT  plan-5  O39  0.020

