# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:05:16 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
#
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
 052  052  N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide  ligand  70  38  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_052
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
 052  C11  C  CR5   0  -0.212   -0.6938   1.3576   0.1600
 052  C13  C  CR16  0  -0.255   -2.6249  -4.8507  -0.0469
 052  C14  C  CR16  0  -0.256   -1.9755  -4.5420   1.1415
 052  C16  C  CR6   0   0.358   -0.1525  -3.6170  -0.0970
 052  C17  C  CR16  0  -0.302   -0.7848  -3.9181  -1.2909
 052  C18  C  CR16  0  -0.257   -2.0257  -4.5402  -1.2604
 052  C19  C  CR6   0   0.129   -4.3035   2.4063   0.4546
 052  C21  C  CR6   0   0.143   -2.1444   1.2687   0.2464
 052  C22  C  CR16  0  -0.380   -2.8118   0.0405   0.2330
 052  C23  C  CR16  0  -0.245   -4.1924   0.0011   0.3166
 052  C25  C  CR6   0  -0.110   -4.9519   1.1628   0.4317
 052  C26  C  C     0   0.496   -6.4338   1.0563   0.5845
 052  C28  C  CH2   0  -0.515   -9.1542  -0.2683  -1.5129
 052  C29  C  CH2   0  -0.482   -9.4131   0.9564  -0.6904
 052  C1   C  CH2   0  -0.307    8.4409   1.6988  -0.7823
 052  C2   C  CH2   0  -0.187    9.7866   1.0193  -0.9461
 052  O1   O  O2    0  -0.485   10.2318   0.4506   0.2658
 052  C3   C  CH2   0  -0.185    9.2870  -0.4701   0.7640
 052  C4   C  CH2   0  -0.314    7.9279   0.1740   0.9634
 052  N1   N  NT    0  -0.431    7.4610   0.7456  -0.2889
 052  C5   C  CH2   0  -0.305    6.1423   1.3294  -0.1882
 052  C6   C  CH2   0  -0.271    5.0605   0.2591  -0.1859
 052  N3   N  N     0  -0.509    0.0902  -1.0141   0.0100
 052  C7   C  CR6   0   0.722    2.6255   0.2010  -0.0623
 052  C8   C  CR16  0  -0.556    2.4912  -1.1756  -0.1132
 052  C9   C  CR6   0   0.529    1.1924  -1.7067  -0.0727
 052  C10  C  CR15  0  -0.064    0.1150   2.5126   0.1674
 052  C12  C  CR56  0   0.591    0.2285   0.3136   0.0621
 052  N4   N  N     0  -0.456    1.4628   0.9139   0.0236
 052  N5   N  N     0  -0.314    1.4029   2.2532   0.0861
 052  O2   O  O2    0  -0.518    1.1060  -3.0462  -0.1272
 052  C15  C  CR16  0  -0.298   -0.7341  -3.9218   1.1221
 052  C20  C  CR16  0  -0.403   -2.9196   2.4289   0.3492
 052  O3   O  O     0  -0.483   -7.0495   1.6740   1.4413
 052  N6   N  NH1   0  -0.638   -7.0368   0.2179  -0.2802
 052  C27  C  CH1   0  -0.078   -8.4314  -0.0704  -0.2207
 052  H1   H  HCR6  0   0.258   -3.5915  -5.3369  -0.0271
 052  H2   H  HCR6  0   0.262   -2.4356  -4.7820   2.0909
 052  H3   H  HCR6  0   0.269   -0.3135  -3.6740  -2.2345
 052  H4   H  HCR6  0   0.262   -2.5239  -4.7796  -2.1907
 052  H5   H  HCR6  0   0.278   -2.2530  -0.8826   0.1574
 052  H6   H  HCR6  0   0.255   -4.6834  -0.9649   0.3164
 052  H7   H  HCH3  0   0.251   -5.4325   3.8625   1.5727
 052  H8   H  HCH3  0   0.242   -4.3859   4.5426   0.3321
 052  H9   H  HCH3  0   0.242   -5.8959   3.7557  -0.1150
 052  H10  H  HCH2  0   0.260   -9.9101  -1.0411  -1.5509
 052  H11  H  HCH2  0   0.258   -8.5882  -0.1495  -2.4287
 052  H12  H  HCH2  0   0.255   -9.0176   1.8971  -1.0502
 052  H13  H  HCH2  0   0.255  -10.3505   1.0356  -0.1556
 052  H15  H  HCH2  0   0.245    8.1173   2.0791  -1.7541
 052  H16  H  HCH2  0   0.201    9.7076   0.2488  -1.7258
 052  H17  H  HCH2  0   0.237   10.5370   1.7452  -1.2634
 052  H18  H  HCH2  0   0.201    9.1867  -1.3270   0.0824
 052  H19  H  HCH2  0   0.237    9.6655  -0.8429   1.7168
 052  H20  H  HCH2  0   0.245    7.2359  -0.5940   1.3153
 052  H21  H  HCH2  0   0.203    7.9943   0.9393   1.7557
 052  H23  H  HCH2  0   0.215    6.0363   1.9694   0.7039
 052  H24  H  HCH2  0   0.254    5.9862   1.9745  -1.0570
 052  H25  H  HCH2  0   0.251    5.1310  -0.3268  -1.1064
 052  H26  H  HCH2  0   0.250    5.1945  -0.4306   0.6517
 052  H28  H  HCR6  0   0.302    3.3543  -1.8195  -0.1810
 052  H29  H  HCR5  0   0.271   -0.2038   3.5423   0.2314
 052  H30  H  HCR6  0   0.268   -0.2243  -3.6808   2.0462
 052  H31  H  HCR6  0   0.236   -2.4324   3.3966   0.3474
 052  H32  H  HNH1  0   0.406   -6.4805  -0.2489  -0.9785
 052  H33  H  HCH1  0   0.268   -8.7365  -0.6927   0.6151
 052  C24  C  CH3   0  -0.729   -5.0460   3.7082   0.5657
 052  N2   N  NH1   0  -0.680    3.7609   0.8870  -0.0877
 052  H14  H  HCH2  0   0.201    8.5425   2.5672  -0.1092
 052  H27  H  HNH1  0   0.418    3.6963   1.8937  -0.0470

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
 052  C3   O1   single    1.410  0.020  1.410
 052  C3   C4   single    1.517  0.020  1.517
 052  O1   C2   single    1.411  0.020  1.411
 052  C2   C1   single    1.516  0.020  1.516
 052  C4   N1   single    1.454  0.020  1.454
 052  C1   N1   single    1.453  0.020  1.453
 052  N1   C5   single    1.446  0.020  1.446
 052  C5   C6   single    1.522  0.020  1.522
 052  C6   N2   single    1.447  0.020  1.447
 052  N2   C7   single    1.327  0.020  1.327
 052  C7   C8   aromatic  1.384  0.020  1.384
 052  C7   N4   aromatic  1.367  0.020  1.367
 052  C8   C9   aromatic  1.404  0.020  1.404
 052  N5   N4   aromatic  1.342  0.020  1.342
 052  N5   C10  aromatic  1.316  0.020  1.316
 052  N4   C12  aromatic  1.373  0.020  1.373
 052  C9   O2   single    1.343  0.020  1.343
 052  C9   N3   aromatic  1.304  0.020  1.304
 052  O2   C16  single    1.382  0.020  1.382
 052  C10  C11  aromatic  1.410  0.020  1.410
 052  C12  N3   aromatic  1.336  0.020  1.336
 052  C12  C11  aromatic  1.396  0.020  1.396
 052  C11  C21  single    1.456  0.020  1.456
 052  C16  C17  aromatic  1.384  0.020  1.384
 052  C16  C15  aromatic  1.385  0.020  1.385
 052  C17  C18  aromatic  1.388  0.020  1.388
 052  C21  C20  aromatic  1.399  0.020  1.399
 052  C21  C22  aromatic  1.398  0.020  1.398
 052  C15  C14  aromatic  1.388  0.020  1.388
 052  C18  C13  aromatic  1.389  0.020  1.389
 052  C20  C19  aromatic  1.388  0.020  1.388
 052  C22  C23  aromatic  1.384  0.020  1.384
 052  C14  C13  aromatic  1.389  0.020  1.389
 052  C19  C24  single    1.503  0.020  1.503
 052  C19  C25  aromatic  1.403  0.020  1.403
 052  C23  C25  aromatic  1.393  0.020  1.393
 052  C25  C26  single    1.494  0.020  1.494
 052  O3   C26  double    1.223  0.020  1.223
 052  C26  N6   single    1.347  0.020  1.347
 052  N6   C27  single    1.425  0.020  1.425
 052  C27  C28  single    1.494  0.020  1.494
 052  C27  C29  single    1.496  0.020  1.496
 052  C28  C29  single    1.498  0.020  1.498
 052  C13  H1   single    0.930  0.020  1.080
 052  C14  H2   single    0.930  0.020  1.080
 052  C17  H3   single    0.930  0.020  1.080
 052  C18  H4   single    0.930  0.020  1.080
 052  C22  H5   single    0.930  0.020  1.080
 052  C23  H6   single    0.930  0.020  1.080
 052  C24  H7   single    0.970  0.020  1.090
 052  C24  H8   single    0.970  0.020  1.090
 052  C24  H9   single    0.970  0.020  1.090
 052  C28  H10  single    0.970  0.020  1.090
 052  C28  H11  single    0.970  0.020  1.090
 052  C29  H12  single    0.970  0.020  1.090
 052  C29  H13  single    0.970  0.020  1.090
 052  C1   H14  single    0.970  0.020  1.090
 052  C1   H15  single    0.970  0.020  1.090
 052  C2   H16  single    0.970  0.020  1.090
 052  C2   H17  single    0.970  0.020  1.090
 052  C3   H18  single    0.970  0.020  1.090
 052  C3   H19  single    0.970  0.020  1.090
 052  C4   H20  single    0.970  0.020  1.090
 052  C4   H21  single    0.970  0.020  1.090
 052  C5   H23  single    0.970  0.020  1.090
 052  C5   H24  single    0.970  0.020  1.090
 052  C6   H25  single    0.970  0.020  1.090
 052  C6   H26  single    0.970  0.020  1.090
 052  N2   H27  single    0.860  0.020  1.020
 052  C8   H28  single    0.930  0.020  1.080
 052  C10  H29  single    0.930  0.020  1.080
 052  C15  H30  single    0.930  0.020  1.080
 052  C20  H31  single    0.930  0.020  1.080
 052  N6   H32  single    0.860  0.020  1.020
 052  C27  H33  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
 052  C12  C11  C10  103.53  3.000
 052  C12  C11  C21  128.06  3.000
 052  C10  C11  C21  128.41  3.000
 052  H1   C13  C18  120.13  3.000
 052  H1   C13  C14  120.11  3.000
 052  C18  C13  C14  119.75  3.000
 052  H2   C14  C15  119.46  3.000
 052  H2   C14  C13  120.18  3.000
 052  C15  C14  C13  120.37  3.000
 052  C15  C16  O2   119.51  3.000
 052  C15  C16  C17  121.31  3.000
 052  O2   C16  C17  119.14  3.000
 052  H3   C17  C18  120.62  3.000
 052  H3   C17  C16  120.25  3.000
 052  C18  C17  C16  119.13  3.000
 052  H4   C18  C17  119.45  3.000
 052  H4   C18  C13  120.21  3.000
 052  C17  C18  C13  120.34  3.000
 052  C20  C19  C25  118.30  3.000
 052  C25  C19  C24  122.74  3.000
 052  C20  C19  C24  118.95  3.000
 052  C20  C21  C22  117.70  3.000
 052  C22  C21  C11  121.92  3.000
 052  C20  C21  C11  120.38  3.000
 052  H5   C22  C23  119.70  3.000
 052  H5   C22  C21  120.26  3.000
 052  C23  C22  C21  120.05  3.000
 052  H6   C23  C25  119.77  3.000
 052  H6   C23  C22  118.52  3.000
 052  C25  C23  C22  121.70  3.000
 052  C26  C25  C23  119.34  3.000
 052  C26  C25  C19  121.35  3.000
 052  C23  C25  C19  119.26  3.000
 052  N6   C26  O3   122.61  3.000
 052  N6   C26  C25  115.02  3.000
 052  O3   C26  C25  122.37  3.000
 052  H11  C28  H10  114.44  3.000
 052  H11  C28  C27  117.65  3.000
 052  H10  C28  C27  117.60  3.000
 052  H11  C28  C29  117.71  3.000
 052  H10  C28  C29  118.86  3.000
 052  C27  C28  C29   60.02  3.000
 052  H13  C29  H12  114.67  3.000
 052  H13  C29  C27  117.61  3.000
 052  H12  C29  C27  117.46  3.000
 052  H13  C29  C28  118.75  3.000
 052  H12  C29  C28  117.72  3.000
 052  C27  C29  C28   59.86  3.000
 052  H15  C1   H14  107.22  3.000
 052  H15  C1   N1   109.30  3.000
 052  H14  C1   N1   111.79  3.000
 052  H15  C1   C2   108.82  3.000
 052  H14  C1   C2   109.68  3.000
 052  N1   C1   C2   109.94  3.000
 052  H17  C2   H16  108.03  3.000
 052  H17  C2   O1   107.51  3.000
 052  H16  C2   O1   110.45  3.000
 052  H17  C2   C1   110.10  3.000
 052  H16  C2   C1   109.09  3.000
 052  O1   C2   C1   111.58  3.000
 052  C3   O1   C2   110.81  3.000
 052  H19  C3   H18  107.87  3.000
 052  H19  C3   C4   109.94  3.000
 052  H18  C3   C4   109.31  3.000
 052  H19  C3   O1   107.41  3.000
 052  H18  C3   O1   110.54  3.000
 052  C4   C3   O1   111.68  3.000
 052  H21  C4   H20  107.12  3.000
 052  H21  C4   N1   111.41  3.000
 052  H20  C4   N1   110.53  3.000
 052  H21  C4   C3   109.57  3.000
 052  H20  C4   C3   108.15  3.000
 052  N1   C4   C3   109.97  3.000
 052  C5   N1   C4   113.07  3.000
 052  C5   N1   C1   111.95  3.000
 052  C4   N1   C1   109.50  3.000
 052  H24  C5   H23  106.66  3.000
 052  H24  C5   C6   108.34  3.000
 052  H23  C5   C6   109.79  3.000
 052  H24  C5   N1   108.25  3.000
 052  H23  C5   N1   112.23  3.000
 052  C6   C5   N1   111.38  3.000
 052  H26  C6   H25  107.40  3.000
 052  H26  C6   N2   109.38  3.000
 052  H25  C6   N2   110.34  3.000
 052  H26  C6   C5   110.96  3.000
 052  H25  C6   C5   109.26  3.000
 052  N2   C6   C5   109.48  3.000
 052  C12  N3   C9   116.27  3.000
 052  N4   C7   C8   116.02  3.000
 052  N4   C7   N2   117.36  3.000
 052  C8   C7   N2   126.62  3.000
 052  H28  C8   C9   121.07  3.000
 052  H28  C8   C7   121.22  3.000
 052  C9   C8   C7   117.71  3.000
 052  O2   C9   C8   115.82  3.000
 052  O2   C9   N3   118.53  3.000
 052  C8   C9   N3   125.65  3.000
 052  H29  C10  N5   118.71  3.000
 052  H29  C10  C11  127.74  3.000
 052  N5   C10  C11  113.55  3.000
 052  N4   C12  N3   121.77  3.000
 052  N3   C12  C11  132.63  3.000
 052  N4   C12  C11  105.60  3.000
 052  N5   N4   C12  113.26  3.000
 052  C12  N4   C7   122.59  3.000
 052  N5   N4   C7   124.16  3.000
 052  N4   N5   C10  104.07  3.000
 052  C9   O2   C16  118.00  3.000
 052  H30  C15  C16  120.32  3.000
 052  H30  C15  C14  120.58  3.000
 052  C16  C15  C14  119.10  3.000
 052  H31  C20  C21  119.43  3.000
 052  H31  C20  C19  117.58  3.000
 052  C21  C20  C19  122.98  3.000
 052  H32  N6   C27  118.39  3.000
 052  H32  N6   C26  119.09  3.000
 052  C27  N6   C26  122.49  3.000
 052  H33  C27  N6   115.02  3.000
 052  H33  C27  C29  116.78  3.000
 052  N6   C27  C29  119.35  3.000
 052  H33  C27  C28  117.00  3.000
 052  C29  C27  C28   60.13  3.000
 052  N6   C27  C28  117.65  3.000
 052  H9   C24  H8   107.77  3.000
 052  H9   C24  H7   107.13  3.000
 052  H8   C24  H7   107.74  3.000
 052  H9   C24  C19  112.14  3.000
 052  H8   C24  C19  110.38  3.000
 052  H7   C24  C19  111.49  3.000
 052  H27  N2   C7   117.39  3.000
 052  H27  N2   C6   119.54  3.000
 052  C7   N2   C6   123.07  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
 052  CONST_01  N4   N5   C10  C11     0.00   0.0  0
 052  CONST_02  C7   N4   C12  C11   180.00   0.0  0
 052  CONST_03  N5   N4   C12  C11     0.00   0.0  0
 052  CONST_04  C9   N3   C12  C11   180.00   0.0  0
 052  CONST_05  C19  C20  C21  C11   180.00   0.0  0
 052  CONST_06  C23  C22  C21  C11   180.00   0.0  0
 052  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 052  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 052  CONST_09  C17  C16  C15  C14     0.00   0.0  0
 052  CONST_10  C17  C18  C13  C14     0.00   0.0  0
 052  CONST_11  C15  C16  C17  C18     0.00   0.0  0
 052  CONST_12  C15  C14  C13  C18     0.00   0.0  0
 052  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 052  CONST_14  C22  C23  C25  C19     0.00   0.0  0
 052  CONST_15  N5   C10  C11  C21   180.00   0.0  0
 052  CONST_16  N4   C12  C11  C21   180.00   0.0  0
 052  CONST_17  N3   C12  C11  C21     0.00   0.0  0
 052  CONST_18  C25  C19  C20  C21     0.00   0.0  0
 052  CONST_19  C25  C23  C22  C21     0.00   0.0  0
 052  CONST_20  C10  C11  C21  C22   180.00   0.0  0
 052  CONST_21  C12  C11  C21  C22     0.00   0.0  0
 052  CONST_22  C20  C21  C22  C23     0.00   0.0  0
 052  CONST_23  C20  C19  C25  C23     0.00   0.0  0
 052  CONST_24  C7   C8   C9   N3      0.00   0.0  0
 052  CONST_25  C7   N4   C12  N3      0.00   0.0  0
 052  CONST_26  N5   N4   C12  N3    180.00   0.0  0
 052  CONST_27  C10  C11  C12  N3    180.00   0.0  0
 052  CONST_28  C10  N5   N4   C7    180.00   0.0  0
 052  CONST_29  N5   N4   C7   C8    180.00   0.0  0
 052  CONST_30  C12  N4   C7   C8      0.00   0.0  0
 052  CONST_31  C12  N3   C9   C8      0.00   0.0  0
 052  CONST_32  N4   C7   C8   C9      0.00   0.0  0
 052  CONST_33  N4   C12  N3   C9      0.00   0.0  0
 052  CONST_34  C12  N4   N5   C10     0.00   0.0  0
 052  CONST_35  N4   C12  C11  C10     0.00   0.0  0
 052  CONST_36  C20  C21  C11  C10     0.00   0.0  0
 052  CONST_37  N5   C10  C11  C12     0.00   0.0  0
 052  CONST_38  C20  C21  C11  C12   180.00   0.0  0
 052  CONST_39  O2   C16  C15  C14   180.00   0.0  0
 052  CONST_40  O2   C16  C17  C18   180.00   0.0  0
 052  CONST_41  C24  C19  C20  C21   180.00   0.0  0
 052  CONST_42  C26  C25  C23  C22   180.00   0.0  0
 052  CONST_43  C24  C19  C25  C23   180.00   0.0  0
 052  CONST_44  C20  C19  C25  C26   180.00   0.0  0
 052  CONST_45  C9   C8   C7   N2    180.00   0.0  0
 052  CONST_46  N5   N4   C7   N2      0.00   0.0  0
 052  CONST_47  C12  N4   C7   N2    180.00   0.0  0
 052  CONST_48  O2   C9   C8   C7    180.00   0.0  0
 052  CONST_49  O2   C9   N3   C12   180.00   0.0  0
 052  CONST_50  H31  C20  C21  C11     0.00   0.0  0
 052  CONST_51  H5   C22  C21  C11     0.00   0.0  0
 052  CONST_52  H3   C17  C18  C13   180.00   0.0  0
 052  CONST_53  H30  C15  C14  C13   180.00   0.0  0
 052  CONST_54  H4   C18  C13  C14   180.00   0.0  0
 052  CONST_55  H2   C14  C15  C16   180.00   0.0  0
 052  CONST_56  H1   C13  C18  C17   180.00   0.0  0
 052  CONST_57  H6   C23  C25  C19   180.00   0.0  0
 052  CONST_58  H29  C10  C11  C21     0.00   0.0  0
 052  CONST_59  H28  C8   C9   N3    180.00   0.0  0
 052  CONST_60  C27  N6   C26  C25   180.00   0.0  0
 052  CONST_61  C8   C7   N2   C6      0.00   0.0  0
 052  CONST_62  N4   C7   N2   C6    180.00   0.0  0
 052  CONST_63  H27  N2   C7   C8    180.00   0.0  0
 052  CONST_64  C27  N6   C26  O3      0.00   0.0  0
 052  CONST_65  H32  N6   C26  C25     0.00   0.0  0
 052  Var_01    C3   C4   N1   C1    -56.88  30.0  1
 052  Var_02    C4   C3   O1   C2    -57.07  30.0  1
 052  Var_03    C4   N1   C1   C2     57.04  30.0  1
 052  Var_04    N1   C4   C3   O1     57.28  30.0  1
 052  Var_05    N1   C1   C2   O1    -57.57  30.0  1
 052  Var_06    C8   C9   O2   C16  -179.69  30.0  2
 052  Var_07    N6   C27  C29  C28   106.92  30.0  1
 052  Var_08    C15  C16  O2   C9    -88.47  30.0  2
 052  Var_09    H16  C2   O1   C3    -64.32  30.0  1
 052  Var_10    O3   C26  C25  C19   -45.56  30.0  2
 052  Var_11    C28  C27  N6   C26   144.10  30.0  3
 052  Var_12    C6   C5   N1   C1    158.72  30.0  3
 052  Var_13    H7   C24  C19  C25    73.56  30.0  2
 052  Var_14    N2   C6   C5   N1   -179.84  30.0  3
 052  Var_15    C7   N2   C6   C5   -179.94  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
 052  chir_01  C27  N6  C28  C29  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
 052  plan-1  C13  0.020
 052  plan-1  C14  0.020
 052  plan-1  C16  0.020
 052  plan-1  C17  0.020
 052  plan-1  C18  0.020
 052  plan-1  O2   0.020
 052  plan-1  C15  0.020
 052  plan-1  H1   0.020
 052  plan-1  H2   0.020
 052  plan-1  H3   0.020
 052  plan-1  H4   0.020
 052  plan-1  H30  0.020
 052  plan-2  C6   0.020
 052  plan-2  C7   0.020
 052  plan-2  N2   0.020
 052  plan-2  H27  0.020
 052  plan-3  C11  0.020
 052  plan-3  C19  0.020
 052  plan-3  C21  0.020
 052  plan-3  C22  0.020
 052  plan-3  C23  0.020
 052  plan-3  C25  0.020
 052  plan-3  C26  0.020
 052  plan-3  C20  0.020
 052  plan-3  H5   0.020
 052  plan-3  H6   0.020
 052  plan-3  H31  0.020
 052  plan-3  C24  0.020
 052  plan-4  C25  0.020
 052  plan-4  C26  0.020
 052  plan-4  O3   0.020
 052  plan-4  N6   0.020
 052  plan-4  C27  0.020
 052  plan-4  H32  0.020
 052  plan-5  C11  0.020
 052  plan-5  C21  0.020
 052  plan-5  N3   0.020
 052  plan-5  C7   0.020
 052  plan-5  C8   0.020
 052  plan-5  C9   0.020
 052  plan-5  C10  0.020
 052  plan-5  C12  0.020
 052  plan-5  N4   0.020
 052  plan-5  N5   0.020
 052  plan-5  O2   0.020
 052  plan-5  H28  0.020
 052  plan-5  H29  0.020
 052  plan-5  N2   0.020

