# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:44:44 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-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(cn2)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
 UXW  UXW  "4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  83  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
;

data_comp_UXW
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
 UXW  C10  C  CR16  0  -0.254  14.0200  -24.1624  -14.5992
 UXW  C13  C  CR6   0   0.311  13.8192  -22.9237  -13.9855
 UXW  C15  C  CH2   0  -0.301  12.8909  -21.7886  -11.9991
 UXW  C17  C  CH2   0  -0.421  11.6607  -20.2113  -10.5041
 UXW  C20  C  CH2   0  -0.320  10.1068  -19.1943  -12.7121
 UXW  C22  C  CR6   0   0.575  10.1159  -17.1065  -11.3783
 UXW  C24  C  CR16  0   0.056  10.0791  -15.2676  -10.0466
 UXW  C26  C  CR6   0   0.525   9.7534  -14.9106  -12.2437
 UXW  C28  C  CH2   0  -0.363   9.3789  -14.3651  -14.6198
 UXW  C02  C  CT    0  -0.099  21.1498  -23.9577  -15.4725
 UXW  C03  C  CH3   0  -0.648  21.5190  -25.1836  -16.3106
 UXW  C04  C  CH2   0  -0.403  19.9666  -24.2649  -14.5477
 UXW  C05  C  CH2   0  -0.286  18.6512  -24.4357  -15.2920
 UXW  C07  C  CH2   0  -0.329  17.0551  -23.3744  -16.7423
 UXW  C08  C  CR6   0   0.201  15.9150  -23.2609  -15.7670
 UXW  C09  C  CR16  0  -0.315  15.0659  -24.3209  -15.4955
 UXW  C12  C  CR16  0  -0.159  14.7355  -21.9141  -14.3331
 UXW  C16  C  CT    0   0.059  11.5906  -21.0270  -11.7963
 UXW  C18  C  CH2   0  -0.330  10.4582  -19.2935  -10.3153
 UXW  C19  C  CH2   0  -0.386  11.3225  -20.0729  -12.9661
 UXW  C29  C  CR6   0   0.080   8.1137  -15.1312  -14.9421
 UXW  C30  C  CR16  0  -0.283   6.9261  -14.8834  -14.2607
 UXW  C31  C  CR16  0  -0.238   5.7681  -15.5760  -14.5869
 UXW  C32  C  CR16  0  -0.267   5.7818  -16.5252  -15.6012
 UXW  C33  C  CR16  0  -0.241   6.9626  -16.7774  -16.2862
 UXW  C34  C  CR16  0  -0.296   8.1204  -16.0858  -15.9544
 UXW  C35  C  CR16  0  -0.518   9.8755  -16.2779  -12.4825
 UXW  C37  C  CH2   0  -0.418  11.7845  -23.7143  -12.9265
 UXW  C38  C  C     0   0.502  10.5400  -23.2605  -12.1885
 UXW  C40  C  CH2   0  -0.285  19.4022  -23.0105  -17.0657
 UXW  C41  C  CH2   0  -0.404  20.7393  -22.7879  -16.3755
 UXW  N06  N  NT    0  -0.413  18.3498  -23.2663  -16.0981
 UXW  N11  N  N     0  -0.397  15.7343  -22.0788  -15.1774
 UXW  N14  N  NT    0  -0.540  12.7600  -22.6763  -13.1327
 UXW  N21  N  NT    0  -0.497  10.2614  -18.4498  -11.4785
 UXW  N23  N  N     0  -0.502  10.2151  -16.5747  -10.1449
 UXW  N25  N  N     0  -0.485   9.8536  -14.3931  -11.0043
 UXW  N27  N  NH1   0  -0.655   9.5351  -14.0210  -13.2334
 UXW  N36  N  NH1   0  -0.630  10.5238  -22.0172  -11.6868
 UXW  H1   H  HCR6  0   0.279  13.3806  -25.0082  -14.3869
 UXW  H2   H  HCH2  0   0.256  13.1353  -22.3530  -11.0867
 UXW  H3   H  HCH2  0   0.275  13.6953  -21.0748  -12.1539
 UXW  H4   H  HCH2  0   0.255  11.7466  -20.8790   -9.6435
 UXW  H5   H  HCH2  0   0.248  12.5676  -19.6013  -10.5335
 UXW  H6   H  HCH2  0   0.272   9.9730  -18.5271  -13.5574
 UXW  H7   H  HCH2  0   0.242   9.1969  -19.8045  -12.6574
 UXW  H8   H  HCR6  0   0.241  10.1631  -14.8602   -9.0425
 UXW  H9   H  HCH2  0   0.253  10.2453  -14.9341  -14.9726
 UXW  H10  H  HCH2  0   0.286   9.3871  -13.4294  -15.1807
 UXW  H11  H  HCH3  0   0.220  22.6687  -24.3753  -13.9764
 UXW  H12  H  HCH3  0   0.220  23.2151  -23.3062  -15.2679
 UXW  H13  H  HCH3  0   0.219  22.1431  -22.6913  -14.0078
 UXW  H14  H  HCH3  0   0.221  21.8298  -26.0114  -15.6691
 UXW  H15  H  HCH3  0   0.227  20.6939  -25.5418  -16.9262
 UXW  H16  H  HCH3  0   0.221  22.3506  -24.9561  -16.9818
 UXW  H17  H  HCH2  0   0.217  19.8499  -23.4429  -13.8333
 UXW  H18  H  HCH2  0   0.222  20.1695  -25.1655  -13.9600
 UXW  H19  H  HCH2  0   0.237  17.8508  -24.5809  -14.5620
 UXW  H20  H  HCH2  0   0.188  18.6706  -25.3517  -15.9090
 UXW  H21  H  HCH2  0   0.243  16.9696  -22.5582  -17.4655
 UXW  H22  H  HCH2  0   0.208  16.9570  -24.3116  -17.3163
 UXW  H23  H  HCR6  0   0.262  15.2231  -25.2797  -15.9733
 UXW  H24  H  HCR6  0   0.258  14.6350  -20.9171  -13.9170
 UXW  H25  H  HCH2  0   0.284  10.6085  -18.6695   -9.4405
 UXW  H26  H  HCH2  0   0.235   9.5462  -19.8753  -10.1292
 UXW  H27  H  HCH2  0   0.251  11.1770  -20.6406  -13.8868
 UXW  H28  H  HCH2  0   0.238  12.1962  -19.4304  -13.1104
 UXW  H29  H  HCR6  0   0.247   6.9037  -14.1509  -13.4628
 UXW  H30  H  HCR6  0   0.252   4.8519  -15.3749  -14.0463
 UXW  H31  H  HCR6  0   0.252   4.8790  -17.0665  -15.8531
 UXW  H32  H  HCR6  0   0.253   6.9865  -17.5196  -17.0740
 UXW  H33  H  HCR6  0   0.249   9.0426  -16.2976  -16.4842
 UXW  H34  H  HCR6  0   0.276   9.7804  -16.6628  -13.4836
 UXW  H35  H  HCH2  0   0.288  11.4414  -24.1004  -13.8891
 UXW  H36  H  HCH2  0   0.264  12.1879  -24.5724  -12.3673
 UXW  H37  H  HCH2  0   0.188  19.4872  -23.8288  -17.8017
 UXW  H38  H  HCH2  0   0.233  19.1377  -22.1149  -17.6342
 UXW  H39  H  HCH2  0   0.222  21.5108  -22.6077  -17.1300
 UXW  H40  H  HCH2  0   0.216  20.6707  -21.8776  -15.7705
 UXW  H42  H  HNH1  0   0.390   9.4351  -13.0592  -12.9560
 UXW  H43  H  HNH1  0   0.397   9.6668  -21.7545  -11.2195
 UXW  O39  O  O     0  -0.490   9.6067  -24.0393  -12.0602
 UXW  C01  C  CH3   0  -0.637  22.3618  -23.5590  -14.6342

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
 UXW  C40  N06  single    1.452  0.020  1.452
 UXW  C40  C41  single    1.521  0.020  1.521
 UXW  C07  N06  single    1.450  0.020  1.450
 UXW  C07  C08  single    1.505  0.020  1.505
 UXW  N06  C05  single    1.452  0.020  1.452
 UXW  C41  C02  single    1.534  0.020  1.534
 UXW  C33  C34  aromatic  1.389  0.020  1.389
 UXW  C33  C32  aromatic  1.388  0.020  1.388
 UXW  C08  C09  aromatic  1.385  0.020  1.385
 UXW  C08  N11  aromatic  1.333  0.020  1.333
 UXW  C09  C10  aromatic  1.387  0.020  1.387
 UXW  C34  C29  aromatic  1.391  0.020  1.391
 UXW  C03  C02  single    1.530  0.020  1.530
 UXW  C05  C04  single    1.521  0.020  1.521
 UXW  N11  C12  aromatic  1.318  0.020  1.318
 UXW  C10  C13  aromatic  1.397  0.020  1.397
 UXW  C32  C31  aromatic  1.389  0.020  1.389
 UXW  C02  C04  single    1.533  0.020  1.533
 UXW  C02  C01  single    1.527  0.020  1.527
 UXW  C29  C28  single    1.514  0.020  1.514
 UXW  C29  C30  aromatic  1.391  0.020  1.391
 UXW  C28  N27  single    1.437  0.020  1.437
 UXW  C12  C13  aromatic  1.407  0.020  1.407
 UXW  C13  N14  single    1.382  0.020  1.382
 UXW  C31  C30  aromatic  1.388  0.020  1.388
 UXW  N14  C37  single    1.439  0.020  1.439
 UXW  N14  C15  single    1.446  0.020  1.446
 UXW  C37  C38  single    1.516  0.020  1.516
 UXW  N27  C26  single    1.349  0.020  1.349
 UXW  C19  C20  single    1.521  0.020  1.521
 UXW  C19  C16  single    1.533  0.020  1.533
 UXW  C20  N21  single    1.449  0.020  1.449
 UXW  C38  O39  double    1.222  0.020  1.222
 UXW  C38  N36  single    1.341  0.020  1.341
 UXW  C35  C26  aromatic  1.393  0.020  1.393
 UXW  C35  C22  aromatic  1.401  0.020  1.401
 UXW  C15  C16  single    1.520  0.020  1.520
 UXW  C26  N25  aromatic  1.347  0.020  1.347
 UXW  C16  N36  single    1.460  0.020  1.460
 UXW  C16  C17  single    1.530  0.020  1.530
 UXW  N21  C22  single    1.355  0.020  1.355
 UXW  N21  C18  single    1.450  0.020  1.450
 UXW  C22  N23  aromatic  1.347  0.020  1.347
 UXW  N25  C24  aromatic  1.316  0.020  1.316
 UXW  C17  C18  single    1.524  0.020  1.524
 UXW  N23  C24  aromatic  1.318  0.020  1.318
 UXW  C10  H1   single    0.930  0.020  1.080
 UXW  C15  H2   single    0.970  0.020  1.090
 UXW  C15  H3   single    0.970  0.020  1.090
 UXW  C17  H4   single    0.970  0.020  1.090
 UXW  C17  H5   single    0.970  0.020  1.090
 UXW  C20  H6   single    0.970  0.020  1.090
 UXW  C20  H7   single    0.970  0.020  1.090
 UXW  C24  H8   single    0.930  0.020  1.080
 UXW  C28  H9   single    0.970  0.020  1.090
 UXW  C28  H10  single    0.970  0.020  1.090
 UXW  C01  H11  single    0.970  0.020  1.090
 UXW  C01  H12  single    0.970  0.020  1.090
 UXW  C01  H13  single    0.970  0.020  1.090
 UXW  C03  H14  single    0.970  0.020  1.090
 UXW  C03  H15  single    0.970  0.020  1.090
 UXW  C03  H16  single    0.970  0.020  1.090
 UXW  C04  H17  single    0.970  0.020  1.090
 UXW  C04  H18  single    0.970  0.020  1.090
 UXW  C05  H19  single    0.970  0.020  1.090
 UXW  C05  H20  single    0.970  0.020  1.090
 UXW  C07  H21  single    0.970  0.020  1.090
 UXW  C07  H22  single    0.970  0.020  1.090
 UXW  C09  H23  single    0.930  0.020  1.080
 UXW  C12  H24  single    0.930  0.020  1.080
 UXW  C18  H25  single    0.970  0.020  1.090
 UXW  C18  H26  single    0.970  0.020  1.090
 UXW  C19  H27  single    0.970  0.020  1.090
 UXW  C19  H28  single    0.970  0.020  1.090
 UXW  C30  H29  single    0.930  0.020  1.080
 UXW  C31  H30  single    0.930  0.020  1.080
 UXW  C32  H31  single    0.930  0.020  1.080
 UXW  C33  H32  single    0.930  0.020  1.080
 UXW  C34  H33  single    0.930  0.020  1.080
 UXW  C35  H34  single    0.930  0.020  1.080
 UXW  C37  H35  single    0.970  0.020  1.090
 UXW  C37  H36  single    0.970  0.020  1.090
 UXW  C40  H37  single    0.970  0.020  1.090
 UXW  C40  H38  single    0.970  0.020  1.090
 UXW  C41  H39  single    0.970  0.020  1.090
 UXW  C41  H40  single    0.970  0.020  1.090
 UXW  N27  H42  single    0.860  0.020  1.020
 UXW  N36  H43  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
 UXW  H1   C10  C09  118.91  3.000
 UXW  H1   C10  C13  121.49  3.000
 UXW  C09  C10  C13  119.59  3.000
 UXW  N14  C13  C12  121.54  3.000
 UXW  N14  C13  C10  122.68  3.000
 UXW  C12  C13  C10  115.73  3.000
 UXW  H3   C15  H2   106.89  3.000
 UXW  H3   C15  N14  111.02  3.000
 UXW  H2   C15  N14  110.81  3.000
 UXW  H3   C15  C16  108.85  3.000
 UXW  H2   C15  C16  109.65  3.000
 UXW  N14  C15  C16  109.56  3.000
 UXW  H5   C17  H4   107.26  3.000
 UXW  H5   C17  C18  108.77  3.000
 UXW  H4   C17  C18  109.42  3.000
 UXW  H5   C17  C16  108.23  3.000
 UXW  H4   C17  C16  110.06  3.000
 UXW  C18  C17  C16  112.93  3.000
 UXW  H7   C20  H6   106.18  3.000
 UXW  H7   C20  N21  109.38  3.000
 UXW  H6   C20  N21  111.12  3.000
 UXW  H7   C20  C19  110.48  3.000
 UXW  H6   C20  C19  108.88  3.000
 UXW  N21  C20  C19  110.71  3.000
 UXW  N23  C22  N21  116.83  3.000
 UXW  N23  C22  C35  120.05  3.000
 UXW  N21  C22  C35  123.12  3.000
 UXW  H8   C24  N25  115.87  3.000
 UXW  H8   C24  N23  115.64  3.000
 UXW  N25  C24  N23  128.49  3.000
 UXW  N27  C26  N25  115.72  3.000
 UXW  N25  C26  C35  121.88  3.000
 UXW  N27  C26  C35  122.40  3.000
 UXW  H10  C28  H9   105.91  3.000
 UXW  H10  C28  N27  106.84  3.000
 UXW  H9   C28  N27  110.44  3.000
 UXW  H10  C28  C29  109.32  3.000
 UXW  H9   C28  C29  109.26  3.000
 UXW  N27  C28  C29  114.67  3.000
 UXW  C41  C02  C04  107.55  3.000
 UXW  C04  C02  C03  110.86  3.000
 UXW  C41  C02  C03  110.68  3.000
 UXW  C04  C02  C01  109.50  3.000
 UXW  C03  C02  C01  108.57  3.000
 UXW  C41  C02  C01  109.67  3.000
 UXW  H16  C03  H15  107.31  3.000
 UXW  H16  C03  H14  107.58  3.000
 UXW  H15  C03  H14  107.34  3.000
 UXW  H16  C03  C02  110.69  3.000
 UXW  H15  C03  C02  112.95  3.000
 UXW  H14  C03  C02  110.73  3.000
 UXW  H18  C04  H17  106.69  3.000
 UXW  H18  C04  C05  109.31  3.000
 UXW  H17  C04  C05  108.14  3.000
 UXW  H18  C04  C02  110.23  3.000
 UXW  H17  C04  C02  108.98  3.000
 UXW  C05  C04  C02  113.25  3.000
 UXW  H20  C05  H19  106.01  3.000
 UXW  H20  C05  N06  111.19  3.000
 UXW  H19  C05  N06  109.01  3.000
 UXW  H20  C05  C04  110.57  3.000
 UXW  H19  C05  C04  108.75  3.000
 UXW  N06  C05  C04  111.15  3.000
 UXW  H22  C07  H21  106.43  3.000
 UXW  H22  C07  N06  111.95  3.000
 UXW  H21  C07  N06  107.92  3.000
 UXW  H22  C07  C08  109.51  3.000
 UXW  H21  C07  C08  108.24  3.000
 UXW  N06  C07  C08  112.51  3.000
 UXW  N11  C08  C09  120.58  3.000
 UXW  N11  C08  C07  117.15  3.000
 UXW  C09  C08  C07  122.26  3.000
 UXW  H23  C09  C08  120.15  3.000
 UXW  H23  C09  C10  119.74  3.000
 UXW  C08  C09  C10  120.11  3.000
 UXW  H24  C12  N11  115.51  3.000
 UXW  H24  C12  C13  120.28  3.000
 UXW  N11  C12  C13  124.19  3.000
 UXW  N36  C16  C19  110.58  3.000
 UXW  N36  C16  C17  109.38  3.000
 UXW  C19  C16  C17  108.70  3.000
 UXW  C17  C16  C15  109.92  3.000
 UXW  N36  C16  C15  107.18  3.000
 UXW  C19  C16  C15  111.07  3.000
 UXW  H26  C18  H25  106.45  3.000
 UXW  H26  C18  N21  109.36  3.000
 UXW  H25  C18  N21  109.33  3.000
 UXW  H26  C18  C17  110.93  3.000
 UXW  H25  C18  C17  109.69  3.000
 UXW  N21  C18  C17  110.97  3.000
 UXW  H28  C19  H27  107.50  3.000
 UXW  H28  C19  C16  109.05  3.000
 UXW  H27  C19  C16  110.08  3.000
 UXW  H28  C19  C20  108.72  3.000
 UXW  H27  C19  C20  109.56  3.000
 UXW  C16  C19  C20  111.82  3.000
 UXW  C34  C29  C30  118.86  3.000
 UXW  C30  C29  C28  121.27  3.000
 UXW  C34  C29  C28  119.86  3.000
 UXW  H29  C30  C31  119.55  3.000
 UXW  H29  C30  C29  119.91  3.000
 UXW  C31  C30  C29  120.53  3.000
 UXW  H30  C31  C32  119.99  3.000
 UXW  H30  C31  C30  119.73  3.000
 UXW  C32  C31  C30  120.28  3.000
 UXW  H31  C32  C33  120.25  3.000
 UXW  H31  C32  C31  120.22  3.000
 UXW  C33  C32  C31  119.52  3.000
 UXW  H32  C33  C34  119.78  3.000
 UXW  H32  C33  C32  120.16  3.000
 UXW  C34  C33  C32  120.05  3.000
 UXW  H33  C34  C33  119.67  3.000
 UXW  H33  C34  C29  119.58  3.000
 UXW  C33  C34  C29  120.75  3.000
 UXW  H34  C35  C26  120.15  3.000
 UXW  H34  C35  C22  122.44  3.000
 UXW  C26  C35  C22  117.41  3.000
 UXW  H36  C37  H35  106.69  3.000
 UXW  H36  C37  N14  112.74  3.000
 UXW  H35  C37  N14  109.97  3.000
 UXW  H36  C37  C38  106.67  3.000
 UXW  H35  C37  C38  106.07  3.000
 UXW  N14  C37  C38  114.21  3.000
 UXW  O39  C38  N36  122.84  3.000
 UXW  N36  C38  C37  118.01  3.000
 UXW  O39  C38  C37  119.14  3.000
 UXW  H38  C40  H37  106.21  3.000
 UXW  H38  C40  N06  108.39  3.000
 UXW  H37  C40  N06  111.68  3.000
 UXW  H38  C40  C41  109.19  3.000
 UXW  H37  C40  C41  110.08  3.000
 UXW  N06  C40  C41  111.13  3.000
 UXW  H40  C41  H39  106.75  3.000
 UXW  H40  C41  C40  108.49  3.000
 UXW  H39  C41  C40  109.33  3.000
 UXW  H40  C41  C02  109.00  3.000
 UXW  H39  C41  C02  110.05  3.000
 UXW  C40  C41  C02  113.00  3.000
 UXW  C40  N06  C07  111.35  3.000
 UXW  C07  N06  C05  111.84  3.000
 UXW  C40  N06  C05  111.18  3.000
 UXW  C12  N11  C08  119.79  3.000
 UXW  C37  N14  C15  113.07  3.000
 UXW  C15  N14  C13  121.62  3.000
 UXW  C37  N14  C13  118.60  3.000
 UXW  C18  N21  C22  122.14  3.000
 UXW  C18  N21  C20  113.47  3.000
 UXW  C22  N21  C20  124.12  3.000
 UXW  C24  N23  C22  116.89  3.000
 UXW  C26  N25  C24  115.28  3.000
 UXW  H42  N27  C28  118.96  3.000
 UXW  H42  N27  C26  116.39  3.000
 UXW  C28  N27  C26  124.59  3.000
 UXW  H43  N36  C38  115.10  3.000
 UXW  H43  N36  C16  118.56  3.000
 UXW  C38  N36  C16  126.31  3.000
 UXW  H13  C01  H12  107.77  3.000
 UXW  H13  C01  H11  107.73  3.000
 UXW  H12  C01  H11  107.63  3.000
 UXW  H13  C01  C02  111.31  3.000
 UXW  H12  C01  C02  111.22  3.000
 UXW  H11  C01  C02  111.01  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
 UXW  CONST_01  N11  C08  C09  C10     0.00   0.0  0
 UXW  CONST_02  N11  C12  C13  C10     0.00   0.0  0
 UXW  CONST_03  C08  C09  C10  C13     0.00   0.0  0
 UXW  CONST_04  C08  N11  C12  C13     0.00   0.0  0
 UXW  CONST_05  N25  C26  C35  C22     0.00   0.0  0
 UXW  CONST_06  N25  C24  N23  C22     0.00   0.0  0
 UXW  CONST_07  C35  C26  N25  C24     0.00   0.0  0
 UXW  CONST_08  C35  C22  N23  C24     0.00   0.0  0
 UXW  CONST_09  N23  C22  C35  C26     0.00   0.0  0
 UXW  CONST_10  N23  C24  N25  C26     0.00   0.0  0
 UXW  CONST_11  C12  N11  C08  C09     0.00   0.0  0
 UXW  CONST_12  C12  C13  C10  C09     0.00   0.0  0
 UXW  CONST_13  C32  C33  C34  C29     0.00   0.0  0
 UXW  CONST_14  C32  C31  C30  C29     0.00   0.0  0
 UXW  CONST_15  C33  C34  C29  C30     0.00   0.0  0
 UXW  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 UXW  CONST_17  C34  C33  C32  C31     0.00   0.0  0
 UXW  CONST_18  C34  C29  C30  C31     0.00   0.0  0
 UXW  CONST_19  N21  C22  N23  C24   180.00   0.0  0
 UXW  CONST_20  N21  C22  C35  C26   180.00   0.0  0
 UXW  CONST_21  N14  C13  C10  C09   180.00   0.0  0
 UXW  CONST_22  N14  C13  C12  N11   180.00   0.0  0
 UXW  CONST_23  C37  C38  N36  C16     0.00   0.0  0
 UXW  CONST_24  C07  C08  C09  C10   180.00   0.0  0
 UXW  CONST_25  N27  C26  C35  C22   180.00   0.0  0
 UXW  CONST_26  N27  C26  N25  C24   180.00   0.0  0
 UXW  CONST_27  C33  C34  C29  C28   180.00   0.0  0
 UXW  CONST_28  C31  C30  C29  C28   180.00   0.0  0
 UXW  CONST_29  C12  N11  C08  C07   180.00   0.0  0
 UXW  CONST_30  O39  C38  N36  C16   180.00   0.0  0
 UXW  CONST_31  H24  C12  C13  C10   180.00   0.0  0
 UXW  CONST_32  H23  C09  C10  C13   180.00   0.0  0
 UXW  CONST_33  H8   C24  N23  C22   180.00   0.0  0
 UXW  CONST_34  H8   C24  N25  C26   180.00   0.0  0
 UXW  CONST_35  H1   C10  C09  C08   180.00   0.0  0
 UXW  CONST_36  H24  C12  N11  C08   180.00   0.0  0
 UXW  CONST_37  H1   C10  C13  C12   180.00   0.0  0
 UXW  CONST_38  H32  C33  C34  C29   180.00   0.0  0
 UXW  CONST_39  H30  C31  C30  C29   180.00   0.0  0
 UXW  CONST_40  H33  C34  C29  C30   180.00   0.0  0
 UXW  CONST_41  H31  C32  C31  C30   180.00   0.0  0
 UXW  CONST_42  H32  C33  C32  C31   180.00   0.0  0
 UXW  CONST_43  H33  C34  C33  C32   180.00   0.0  0
 UXW  CONST_44  H29  C30  C31  C32   180.00   0.0  0
 UXW  CONST_45  H30  C31  C32  C33   180.00   0.0  0
 UXW  CONST_46  H31  C32  C33  C34   180.00   0.0  0
 UXW  CONST_47  H29  C30  C29  C34   180.00   0.0  0
 UXW  CONST_48  H23  C09  C08  N11   180.00   0.0  0
 UXW  CONST_49  H1   C10  C13  N14     0.00   0.0  0
 UXW  CONST_50  H24  C12  C13  N14     0.00   0.0  0
 UXW  CONST_51  H34  C35  C22  N21     0.00   0.0  0
 UXW  CONST_52  H34  C35  C22  N23   180.00   0.0  0
 UXW  CONST_53  H34  C35  C26  N25   180.00   0.0  0
 UXW  CONST_54  H43  N36  C38  C37   180.00   0.0  0
 UXW  CONST_55  C35  C26  N27  C28     0.00   0.0  0
 UXW  CONST_56  N25  C26  N27  C28   180.00   0.0  0
 UXW  CONST_57  H42  N27  C26  C35   180.00   0.0  0
 UXW  CONST_58  H42  N27  C26  N25     0.00   0.0  0
 UXW  CONST_59  H43  N36  C38  O39     0.00   0.0  0
 UXW  Var_01    C37  N14  C13  C10    -3.50  30.0  2
 UXW  Var_02    C15  N14  C13  C10   145.81  30.0  2
 UXW  Var_03    C38  C37  N14  C13  -169.17  30.0  1
 UXW  Var_04    C16  C15  N14  C13   144.32  30.0  1
 UXW  Var_05    C12  C13  N14  C15   -36.94  30.0  3
 UXW  Var_06    C38  C37  N14  C15    39.03  30.0  1
 UXW  Var_07    C20  C19  C16  C15  -173.85  30.0  3
 UXW  Var_08    C38  N36  C16  C15   -24.69  30.0  1
 UXW  Var_09    C18  C17  C16  C15   173.26  30.0  3
 UXW  Var_10    C20  C19  C16  C17   -52.80  30.0  3
 UXW  Var_11    N14  C15  C16  C17   173.28  30.0  1
 UXW  Var_12    C38  N36  C16  C17  -143.81  30.0  1
 UXW  Var_13    C20  N21  C18  C17    56.46  30.0  1
 UXW  Var_14    C22  N21  C18  C17  -129.26  30.0  1
 UXW  Var_15    N36  C16  C19  C20    67.29  30.0  3
 UXW  Var_16    C35  C22  N21  C20    -3.91  30.0  2
 UXW  Var_17    N23  C22  N21  C20   176.21  30.0  2
 UXW  Var_18    C19  C20  N21  C22   127.60  30.0  1
 UXW  Var_19    N06  C40  C41  C02    56.53  30.0  1
 UXW  Var_20    N06  C05  C04  C02   -56.05  30.0  1
 UXW  Var_21    C40  N06  C05  C04    58.78  30.0  1
 UXW  Var_22    C40  C41  C02  C04   -51.04  30.0  1
 UXW  Var_23    C41  C40  N06  C05   -59.09  30.0  1
 UXW  Var_24    C41  C02  C04  C05    50.86  30.0  1
 UXW  Var_25    C37  N14  C13  C12   173.76  30.0  2
 UXW  Var_26    N21  C20  C19  C16    56.45  30.0  1
 UXW  Var_27    C37  N14  C15  C16   -64.83  30.0  1
 UXW  Var_28    N21  C18  C17  C16   -53.39  30.0  1
 UXW  Var_29    C19  C20  N21  C18   -58.26  30.0  1
 UXW  Var_30    C35  C22  N21  C18  -177.56  30.0  2
 UXW  Var_31    N23  C22  N21  C18     2.56  30.0  2
 UXW  Var_32    C19  C16  C17  C18    51.50  30.0  3
 UXW  Var_33    N36  C16  C17  C18   -69.33  30.0  3
 UXW  Var_34    N14  C15  C16  C19   -66.38  30.0  1
 UXW  Var_35    C38  N36  C16  C19    96.51  30.0  1
 UXW  Var_36    N36  C38  C37  N14    -6.82  30.0  1
 UXW  Var_37    N36  C16  C15  N14    54.51  30.0  1
 UXW  Var_38    C40  C41  C02  C01  -170.04  30.0  1
 UXW  Var_39    C05  C04  C02  C01   169.97  30.0  1
 UXW  Var_40    C40  C41  C02  C03    70.20  30.0  1
 UXW  Var_41    C05  C04  C02  C03   -70.27  30.0  1
 UXW  Var_42    C07  N06  C05  C04  -176.05  30.0  1
 UXW  Var_43    C08  C07  N06  C05    70.64  30.0  1
 UXW  Var_44    C41  C40  N06  C07   175.47  30.0  1
 UXW  Var_45    C40  N06  C07  C08  -164.28  30.0  3
 UXW  Var_46    N06  C07  C08  C09  -113.61  30.0  2
 UXW  Var_47    N11  C08  C07  N06    67.38  30.0  2
 UXW  Var_48    O39  C38  C37  N14   174.09  30.0  1
 UXW  Var_49    H35  C37  N14  C13   -50.06  30.0  1
 UXW  Var_50    H36  C37  N14  C13    68.86  30.0  1
 UXW  Var_51    H2   C15  N14  C13   -94.56  30.0  1
 UXW  Var_52    H3   C15  N14  C13    24.07  30.0  1
 UXW  Var_53    H35  C37  N14  C15   158.13  30.0  1
 UXW  Var_54    H36  C37  N14  C15   -82.94  30.0  1
 UXW  Var_55    H27  C19  C16  C15    64.13  30.0  3
 UXW  Var_56    H28  C19  C16  C15   -53.58  30.0  3
 UXW  Var_57    H43  N36  C16  C15   157.57  30.0  1
 UXW  Var_58    H4   C17  C16  C15   -64.14  30.0  3
 UXW  Var_59    H5   C17  C16  C15    52.78  30.0  3
 UXW  Var_60    H27  C19  C16  C17  -174.82  30.0  3
 UXW  Var_61    H28  C19  C16  C17    67.47  30.0  3
 UXW  Var_62    H2   C15  C16  C17    51.47  30.0  1
 UXW  Var_63    H3   C15  C16  C17   -65.15  30.0  1
 UXW  Var_64    H43  N36  C16  C17    38.45  30.0  1
 UXW  Var_65    H25  C18  N21  C20   177.58  30.0  1
 UXW  Var_66    H26  C18  N21  C20   -66.24  30.0  1
 UXW  Var_67    H6   C20  N21  C22     6.48  30.0  1
 UXW  Var_68    H7   C20  N21  C22  -110.43  30.0  1
 UXW  Var_69    H25  C18  N21  C22    -8.15  30.0  1
 UXW  Var_70    H26  C18  N21  C22   108.03  30.0  1
 UXW  Var_71    H37  C40  C41  C02   -67.73  30.0  1
 UXW  Var_72    H38  C40  C41  C02   176.04  30.0  1
 UXW  Var_73    H19  C05  C04  C02  -176.06  30.0  1
 UXW  Var_74    H20  C05  C04  C02    67.95  30.0  1
 UXW  Var_75    H39  C41  C02  C04  -173.57  30.0  1
 UXW  Var_76    H40  C41  C02  C04    69.67  30.0  1
 UXW  Var_77    H37  C40  N06  C05    64.25  30.0  1
 UXW  Var_78    H38  C40  N06  C05  -179.08  30.0  1
 UXW  Var_79    H6   C20  C19  C16   178.89  30.0  1
 UXW  Var_80    H7   C20  C19  C16   -64.88  30.0  1
 UXW  Var_81    H25  C18  C17  C16  -174.29  30.0  1
 UXW  Var_82    H26  C18  C17  C16    68.40  30.0  1
 UXW  Var_83    H6   C20  N21  C18  -179.38  30.0  1
 UXW  Var_84    H7   C20  N21  C18    63.71  30.0  1
 UXW  Var_85    H2   C15  C16  C19   171.80  30.0  1
 UXW  Var_86    H3   C15  C16  C19    55.19  30.0  1
 UXW  Var_87    H43  N36  C16  C19   -81.23  30.0  1
 UXW  Var_88    H4   C17  C16  C19   174.10  30.0  3
 UXW  Var_89    H5   C17  C16  C19   -68.97  30.0  3
 UXW  Var_90    H2   C15  N14  C37    56.29  30.0  1
 UXW  Var_91    H3   C15  N14  C37   174.91  30.0  1
 UXW  Var_92    H19  C05  N06  C40   178.63  30.0  1
 UXW  Var_93    H20  C05  N06  C40   -64.86  30.0  1
 UXW  Var_94    H17  C04  C02  C41   -69.55  30.0  1
 UXW  Var_95    H18  C04  C02  C41   173.68  30.0  1
 UXW  Var_96    H39  C41  C40  N06   179.47  30.0  1
 UXW  Var_97    H40  C41  C40  N06   -64.47  30.0  1
 UXW  Var_98    H17  C04  C05  N06    64.84  30.0  1
 UXW  Var_99    H18  C04  C05  N06  -179.37  30.0  1
 UXW  Var_100   H27  C19  C20  N21   178.77  30.0  1
 UXW  Var_101   H28  C19  C20  N21   -64.01  30.0  1
 UXW  Var_102   H4   C17  C18  N21  -176.34  30.0  1
 UXW  Var_103   H5   C17  C18  N21    66.78  30.0  1
 UXW  Var_104   H35  C37  C38  N36  -128.11  30.0  1
 UXW  Var_105   H36  C37  C38  N36   118.42  30.0  1
 UXW  Var_106   H27  C19  C16  N36   -54.73  30.0  3
 UXW  Var_107   H28  C19  C16  N36  -172.44  30.0  3
 UXW  Var_108   H2   C15  C16  N36   -67.31  30.0  1
 UXW  Var_109   H3   C15  C16  N36   176.08  30.0  1
 UXW  Var_110   H4   C17  C16  N36    53.27  30.0  3
 UXW  Var_111   H5   C17  C16  N36   170.20  30.0  3
 UXW  Var_112   C29  C28  N27  C26    68.08  30.0  2
 UXW  Var_113   N27  C28  C29  C30    34.64  30.0  2
 UXW  Var_114   N27  C28  C29  C34  -146.59  30.0  2
 UXW  Var_115   H39  C41  C02  C01    67.43  30.0  1
 UXW  Var_116   H40  C41  C02  C01   -49.33  30.0  1
 UXW  Var_117   H17  C04  C02  C01    49.56  30.0  1
 UXW  Var_118   H18  C04  C02  C01   -67.21  30.0  1
 UXW  Var_119   H39  C41  C02  C03   -52.33  30.0  1
 UXW  Var_120   H40  C41  C02  C03  -169.09  30.0  1
 UXW  Var_121   H17  C04  C02  C03   169.33  30.0  1
 UXW  Var_122   H18  C04  C02  C03    52.55  30.0  1
 UXW  Var_123   H14  C03  C02  C04   -61.82  30.0  3
 UXW  Var_124   H15  C03  C02  C04    58.60  30.0  3
 UXW  Var_125   H16  C03  C02  C04   178.96  30.0  3
 UXW  Var_126   H11  C01  C02  C04    61.79  30.0  3
 UXW  Var_127   H12  C01  C02  C04  -178.40  30.0  3
 UXW  Var_128   H13  C01  C02  C04   -58.21  30.0  3
 UXW  Var_129   H21  C07  N06  C05  -170.00  30.0  1
 UXW  Var_130   H22  C07  N06  C05   -53.20  30.0  1
 UXW  Var_131   H37  C40  N06  C07   -61.18  30.0  1
 UXW  Var_132   H38  C40  N06  C07    55.49  30.0  1
 UXW  Var_133   H19  C05  N06  C07   -56.20  30.0  1
 UXW  Var_134   H20  C05  N06  C07    60.31  30.0  1
 UXW  Var_135   H21  C07  C08  C09   127.21  30.0  2
 UXW  Var_136   H22  C07  C08  C09    11.57  30.0  2
 UXW  Var_137   H9   C28  C29  C30   159.23  30.0  2
 UXW  Var_138   H10  C28  C29  C30   -85.28  30.0  2
 UXW  Var_139   H9   C28  C29  C34   -22.01  30.0  2
 UXW  Var_140   H10  C28  C29  C34    93.48  30.0  2
 UXW  Var_141   H21  C07  N06  C40   -44.93  30.0  1
 UXW  Var_142   H22  C07  N06  C40    71.88  30.0  1
 UXW  Var_143   H14  C03  C02  C41   178.92  30.0  3
 UXW  Var_144   H15  C03  C02  C41   -60.65  30.0  3
 UXW  Var_145   H16  C03  C02  C41    59.70  30.0  3
 UXW  Var_146   H11  C01  C02  C41   179.58  30.0  3
 UXW  Var_147   H12  C01  C02  C41   -60.61  30.0  3
 UXW  Var_148   H13  C01  C02  C41    59.58  30.0  3
 UXW  Var_149   H21  C07  C08  N11   -51.79  30.0  2
 UXW  Var_150   H22  C07  C08  N11  -167.44  30.0  2
 UXW  Var_151   H35  C37  C38  O39    52.80  30.0  1
 UXW  Var_152   H36  C37  C38  O39   -60.67  30.0  1
 UXW  Var_153   H9   C28  N27  C26   -55.88  30.0  2
 UXW  Var_154   H10  C28  N27  C26  -170.62  30.0  2
 UXW  Var_155   H14  C03  C02  C01    58.50  30.0  3
 UXW  Var_156   H15  C03  C02  C01   178.93  30.0  3
 UXW  Var_157   H16  C03  C02  C01   -60.72  30.0  3
 UXW  Var_158   H11  C01  C02  C03   -59.37  30.0  3
 UXW  Var_159   H12  C01  C02  C03    60.44  30.0  3
 UXW  Var_160   H13  C01  C02  C03  -179.37  30.0  3
 UXW  Var_161   H42  N27  C28  C29  -108.88  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
 UXW  plan-1  C10  0.020
 UXW  plan-1  C13  0.020
 UXW  plan-1  C07  0.020
 UXW  plan-1  C08  0.020
 UXW  plan-1  C09  0.020
 UXW  plan-1  C12  0.020
 UXW  plan-1  N11  0.020
 UXW  plan-1  N14  0.020
 UXW  plan-1  H1   0.020
 UXW  plan-1  H23  0.020
 UXW  plan-1  H24  0.020
 UXW  plan-2  C28  0.020
 UXW  plan-2  C29  0.020
 UXW  plan-2  C30  0.020
 UXW  plan-2  C31  0.020
 UXW  plan-2  C32  0.020
 UXW  plan-2  C33  0.020
 UXW  plan-2  C34  0.020
 UXW  plan-2  H29  0.020
 UXW  plan-2  H30  0.020
 UXW  plan-2  H31  0.020
 UXW  plan-2  H32  0.020
 UXW  plan-2  H33  0.020
 UXW  plan-3  C22  0.020
 UXW  plan-3  C24  0.020
 UXW  plan-3  C26  0.020
 UXW  plan-3  C35  0.020
 UXW  plan-3  N21  0.020
 UXW  plan-3  N23  0.020
 UXW  plan-3  N25  0.020
 UXW  plan-3  N27  0.020
 UXW  plan-3  H8   0.020
 UXW  plan-3  H34  0.020
 UXW  plan-4  C26  0.020
 UXW  plan-4  C28  0.020
 UXW  plan-4  N27  0.020
 UXW  plan-4  H42  0.020
 UXW  plan-5  C16  0.020
 UXW  plan-5  C37  0.020
 UXW  plan-5  C38  0.020
 UXW  plan-5  N36  0.020
 UXW  plan-5  H43  0.020
 UXW  plan-5  O39  0.020

