# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 22:07:39 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
#
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
 37O  37O  N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide  ligand  87  47  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_37O
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
 37O  C01  C  CR16  0  -0.035   -0.3632   2.5801   0.1175
 37O  N02  N  N     0  -0.477   -1.4445   1.8301  -0.0770
 37O  C03  C  CR6   0   0.600   -1.2724   0.7521  -0.8314
 37O  N04  N  N     0  -0.501   -0.1150   0.3555  -1.3727
 37O  C05  C  CR66  0   0.573    0.9418   1.1038  -1.1459
 37O  C06  C  CR66  0  -0.138    0.8742   2.2860  -0.4029
 37O  N07  N  NR6   0  -0.601    2.1478   0.6912  -1.6670
 37O  C08  C  CR6   0   0.753    3.3525   1.2539  -1.2539
 37O  N09  N  NR6   0  -0.620    3.2766   2.3456  -0.4510
 37O  C10  C  C     0  -0.299    2.0774   3.1526  -0.2819
 37O  N11  N  NH1   0  -0.765   -2.3191  -0.0696  -1.0995
 37O  C12  C  CR6   0   0.333   -3.6479  -0.0101  -0.6706
 37O  C13  C  CR16  0  -0.287   -4.3084   1.1645  -0.3034
 37O  C14  C  CR16  0  -0.317   -5.6340   1.1298   0.0893
 37O  C15  C  CR6   0   0.344   -6.3738  -0.0586   0.1143
 37O  C16  C  CR16  0  -0.344   -5.7106  -1.2234  -0.2804
 37O  C17  C  CR16  0  -0.333   -4.3744  -1.1978  -0.6500
 37O  N18  N  NT    0  -0.516   -7.7006  -0.0490   0.5546
 37O  C19  C  CH2   0  -0.314   -8.3510  -1.3221   0.7843
 37O  C20  C  CH2   0  -0.276   -9.6098  -1.1219   1.6091
 37O  N21  N  NT    0  -0.413  -10.5148  -0.1945   0.9638
 37O  C22  C  CH2   0  -0.282   -9.8560   1.0778   0.7525
 37O  C23  C  CH2   0  -0.307   -8.6025   0.9010  -0.0805
 37O  C24  C  CH3   0  -0.518  -11.7453  -0.0434   1.7049
 37O  C25  C  CR6   0   0.348    4.5004   2.9519  -0.0465
 37O  C26  C  CR16  0  -0.400    5.1414   3.8327  -0.9013
 37O  C27  C  CR6   0   0.424    6.3128   4.4535  -0.4734
 37O  C28  C  CR16  0  -0.532    6.8272   4.1974   0.7977
 37O  C29  C  CR6   0   0.425    6.1574   3.3119   1.6411
 37O  C30  C  CR16  0  -0.405    4.9863   2.6835   1.2207
 37O  O31  O  O2    0  -0.473    6.5760   3.0083   2.8813
 37O  O32  O  O2    0  -0.473    6.8892   5.2915  -1.3519
 37O  C33  C  CH3   0  -0.441    7.7656   3.5992   3.3676
 37O  C34  C  CH3   0  -0.441    8.0980   5.9348  -0.9973
 37O  O35  O  O     0  -0.499    4.4183   0.7618  -1.5772
 37O  C36  C  CH2   0  -0.409    2.1789  -0.4956  -2.5206
 37O  C37  C  CR6   0   0.121    2.0323  -1.7955  -1.7718
 37O  C38  C  CR16  0  -0.294    2.9870  -2.2241  -0.8570
 37O  C39  C  CR16  0  -0.303    2.8630  -3.4265  -0.1744
 37O  C40  C  CR6   0   0.358    1.7574  -4.2456  -0.4075
 37O  C41  C  CR16  0  -0.341    0.8002  -3.8276  -1.3354
 37O  C42  C  CR16  0  -0.280    0.9368  -2.6219  -1.9984
 37O  N43  N  NH1   0  -0.744    1.5378  -5.4765   0.2160
 37O  C44  C  C     0   0.549    2.2185  -6.0669   1.2351
 37O  C45  C  CH2   0  -0.585    1.6026  -7.3739   1.6901
 37O  C46  C  CH3   0  -0.659    2.5260  -8.2056   2.5612
 37O  O47  O  O     0  -0.469    3.2149  -5.5923   1.7490
 37O  H1   H  HCR6  0   0.271   -0.4985   3.4718   0.7219
 37O  H2   H  H     0   0.267    2.0601   3.9595  -1.0246
 37O  H3   H  H     0   0.277    2.1152   3.6237   0.7011
 37O  H4   H  HNH1  0   0.402   -2.0548  -0.9061  -1.5969
 37O  H5   H  HCR6  0   0.269   -3.7858   2.1078  -0.3032
 37O  H6   H  HCR6  0   0.258   -6.0946   2.0591   0.3988
 37O  H7   H  HCR6  0   0.266   -6.2240  -2.1748  -0.3043
 37O  H8   H  HCR6  0   0.263   -3.8957  -2.1271  -0.9369
 37O  H9   H  HCH2  0   0.209   -8.6081  -1.8307  -0.1580
 37O  H10  H  HCH2  0   0.239  -10.1090  -2.0867   1.7277
 37O  H11  H  HCH2  0   0.238  -10.5367   1.7512   0.2259
 37O  H12  H  HCH2  0   0.253   -8.1167   1.8692  -0.1880
 37O  H13  H  HCH3  0   0.192  -11.5968   0.3685   2.7156
 37O  H14  H  HCH3  0   0.233  -12.4251   0.6224   1.1710
 37O  H15  H  HCH3  0   0.233  -12.2391  -1.0105   1.8118
 37O  H16  H  HCR6  0   0.265    4.7469   4.0359  -1.8890
 37O  H17  H  HCR6  0   0.306    7.7353   4.6826   1.1245
 37O  H18  H  HCR6  0   0.265    4.4667   1.9963   1.8756
 37O  H19  H  HCH3  0   0.264    7.9037   3.2248   4.3787
 37O  H20  H  HCH3  0   0.231    8.6347   3.3190   2.7669
 37O  H21  H  HCH3  0   0.231    7.6959   4.6894   3.4033
 37O  H22  H  HCH3  0   0.263    8.3856   6.5408  -1.8528
 37O  H23  H  HCH3  0   0.231    7.9755   6.5881  -0.1298
 37O  H24  H  HCH3  0   0.231    8.8956   5.2169  -0.7895
 37O  H25  H  HCH2  0   0.279    1.3780  -0.3976  -3.2516
 37O  H26  H  HCH2  0   0.285    3.1168  -0.4744  -3.0702
 37O  H27  H  HCR6  0   0.254    3.8626  -1.6168  -0.6666
 37O  H28  H  HCR6  0   0.276    3.6312  -3.7167   0.5229
 37O  H29  H  HCR6  0   0.266   -0.0649  -4.4507  -1.5326
 37O  H30  H  HCR6  0   0.248    0.1710  -2.3170  -2.7007
 37O  H31  H  HNH1  0   0.414    0.7229  -5.9736  -0.1113
 37O  H32  H  HCH2  0   0.277    0.6848  -7.1329   2.2362
 37O  H33  H  HCH2  0   0.263    1.2816  -7.9465   0.8161
 37O  H34  H  HCH3  0   0.230    3.4422  -8.4733   2.0355
 37O  H35  H  HCH3  0   0.231    2.8033  -7.6786   3.4728
 37O  H36  H  HCH3  0   0.237    2.0279  -9.1299   2.8510
 37O  H37  H  HCH2  0   0.249   -7.6804  -1.9796   1.3393
 37O  H38  H  HCH2  0   0.192   -9.3253  -0.7781   2.6191
 37O  H39  H  HCH2  0   0.192   -9.5872   1.5643   1.7067
 37O  H40  H  HCH2  0   0.213   -8.8782   0.5602  -1.0901

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
 37O  C36  N07  single    1.462  0.020  1.462
 37O  C36  C37  single    1.507  0.020  1.507
 37O  C22  C23  single    1.515  0.020  1.515
 37O  C22  N21  single    1.448  0.020  1.448
 37O  C38  C37  aromatic  1.390  0.020  1.390
 37O  C38  C39  aromatic  1.388  0.020  1.388
 37O  C23  N18  single    1.456  0.020  1.456
 37O  O32  C34  single    1.414  0.020  1.414
 37O  O32  C27  single    1.344  0.020  1.344
 37O  N07  C08  single    1.392  0.020  1.392
 37O  N07  C05  single    1.377  0.020  1.377
 37O  C37  C42  aromatic  1.391  0.020  1.391
 37O  C24  N21  single    1.444  0.020  1.444
 37O  O35  C08  double    1.218  0.020  1.218
 37O  C39  C40  aromatic  1.396  0.020  1.396
 37O  N21  C20  single    1.448  0.020  1.448
 37O  O47  C44  double    1.217  0.020  1.217
 37O  C08  N09  single    1.357  0.020  1.357
 37O  C26  C27  aromatic  1.393  0.020  1.393
 37O  C26  C25  aromatic  1.385  0.020  1.385
 37O  C05  N04  aromatic  1.315  0.020  1.315
 37O  C05  C06  aromatic  1.398  0.020  1.398
 37O  N04  C03  aromatic  1.338  0.020  1.338
 37O  C14  C13  aromatic  1.383  0.020  1.383
 37O  C14  C15  aromatic  1.400  0.020  1.400
 37O  N18  C15  single    1.398  0.020  1.398
 37O  N18  C19  single    1.448  0.020  1.448
 37O  C10  C06  single    1.488  0.020  1.488
 37O  C10  N09  single    1.455  0.020  1.455
 37O  C13  C12  aromatic  1.397  0.020  1.397
 37O  C15  C16  aromatic  1.397  0.020  1.397
 37O  C27  C28  aromatic  1.395  0.020  1.395
 37O  C06  C01  aromatic  1.374  0.020  1.374
 37O  N09  C25  single    1.424  0.020  1.424
 37O  C03  N11  single    1.357  0.020  1.357
 37O  C03  N02  aromatic  1.327  0.020  1.327
 37O  C12  N11  single    1.398  0.020  1.398
 37O  C12  C17  aromatic  1.392  0.020  1.392
 37O  C16  C17  aromatic  1.387  0.020  1.387
 37O  C42  C41  aromatic  1.383  0.020  1.383
 37O  C01  N02  aromatic  1.330  0.020  1.330
 37O  C20  C19  single    1.518  0.020  1.518
 37O  C25  C30  aromatic  1.383  0.020  1.383
 37O  C40  C41  aromatic  1.397  0.020  1.397
 37O  C40  N43  single    1.397  0.020  1.397
 37O  C44  N43  single    1.360  0.020  1.360
 37O  C44  C45  single    1.515  0.020  1.515
 37O  C28  C29  aromatic  1.394  0.020  1.394
 37O  C46  C45  single    1.518  0.020  1.518
 37O  C30  C29  aromatic  1.394  0.020  1.394
 37O  C29  O31  single    1.344  0.020  1.344
 37O  O31  C33  single    1.415  0.020  1.415
 37O  C01  H1   single    0.930  0.020  1.080
 37O  C10  H2   single    0.970  0.020  1.090
 37O  C10  H3   single    0.970  0.020  1.090
 37O  N11  H4   single    0.860  0.020  1.020
 37O  C13  H5   single    0.930  0.020  1.080
 37O  C14  H6   single    0.930  0.020  1.080
 37O  C16  H7   single    0.930  0.020  1.080
 37O  C17  H8   single    0.930  0.020  1.080
 37O  C19  H9   single    0.970  0.020  1.090
 37O  C20  H10  single    0.970  0.020  1.090
 37O  C22  H11  single    0.970  0.020  1.090
 37O  C23  H12  single    0.970  0.020  1.090
 37O  C24  H13  single    0.970  0.020  1.090
 37O  C24  H14  single    0.970  0.020  1.090
 37O  C24  H15  single    0.970  0.020  1.090
 37O  C26  H16  single    0.930  0.020  1.080
 37O  C28  H17  single    0.930  0.020  1.080
 37O  C30  H18  single    0.930  0.020  1.080
 37O  C33  H19  single    0.970  0.020  1.090
 37O  C33  H20  single    0.970  0.020  1.090
 37O  C33  H21  single    0.970  0.020  1.090
 37O  C34  H22  single    0.970  0.020  1.090
 37O  C34  H23  single    0.970  0.020  1.090
 37O  C34  H24  single    0.970  0.020  1.090
 37O  C36  H25  single    0.970  0.020  1.090
 37O  C36  H26  single    0.970  0.020  1.090
 37O  C38  H27  single    0.930  0.020  1.080
 37O  C39  H28  single    0.930  0.020  1.080
 37O  C41  H29  single    0.930  0.020  1.080
 37O  C42  H30  single    0.930  0.020  1.080
 37O  N43  H31  single    0.860  0.020  1.020
 37O  C45  H32  single    0.970  0.020  1.090
 37O  C45  H33  single    0.970  0.020  1.090
 37O  C46  H34  single    0.970  0.020  1.090
 37O  C46  H35  single    0.970  0.020  1.090
 37O  C46  H36  single    0.970  0.020  1.090
 37O  C19  H37  single    0.970  0.020  1.090
 37O  C20  H38  single    0.970  0.020  1.090
 37O  C22  H39  single    0.970  0.020  1.090
 37O  C23  H40  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
 37O  H1   C01  C06  119.92  3.000
 37O  H1   C01  N02  116.30  3.000
 37O  C06  C01  N02  123.78  3.000
 37O  C03  N02  C01  115.83  3.000
 37O  N11  C03  N04  114.06  3.000
 37O  N11  C03  N02  120.27  3.000
 37O  N04  C03  N02  125.66  3.000
 37O  C05  N04  C03  117.19  3.000
 37O  N07  C05  C06  119.80  3.000
 37O  C06  C05  N04  122.29  3.000
 37O  N07  C05  N04  117.92  3.000
 37O  C10  C06  C05  119.78  3.000
 37O  C10  C06  C01  124.95  3.000
 37O  C05  C06  C01  115.20  3.000
 37O  C36  N07  C08  118.87  3.000
 37O  C08  N07  C05  121.62  3.000
 37O  C36  N07  C05  118.87  3.000
 37O  O35  C08  N09  122.08  3.000
 37O  N09  C08  N07  116.89  3.000
 37O  O35  C08  N07  121.01  3.000
 37O  C25  N09  C10  116.04  3.000
 37O  C25  N09  C08  117.54  3.000
 37O  C10  N09  C08  124.11  3.000
 37O  H3   C10  H2   107.04  3.000
 37O  H3   C10  N09  108.40  3.000
 37O  H2   C10  N09  110.01  3.000
 37O  H3   C10  C06  110.67  3.000
 37O  H2   C10  C06  111.14  3.000
 37O  N09  C10  C06  109.51  3.000
 37O  H4   N11  C12  115.84  3.000
 37O  H4   N11  C03  113.42  3.000
 37O  C12  N11  C03  130.30  3.000
 37O  C17  C12  C13  117.82  3.000
 37O  C17  C12  N11  117.67  3.000
 37O  C13  C12  N11  124.47  3.000
 37O  H5   C13  C14  119.10  3.000
 37O  H5   C13  C12  120.44  3.000
 37O  C14  C13  C12  120.45  3.000
 37O  H6   C14  C15  119.92  3.000
 37O  H6   C14  C13  117.87  3.000
 37O  C15  C14  C13  122.20  3.000
 37O  N18  C15  C16  123.04  3.000
 37O  C16  C15  C14  116.85  3.000
 37O  N18  C15  C14  120.09  3.000
 37O  H7   C16  C17  117.90  3.000
 37O  H7   C16  C15  120.95  3.000
 37O  C17  C16  C15  121.15  3.000
 37O  H8   C17  C16  118.71  3.000
 37O  H8   C17  C12  119.79  3.000
 37O  C16  C17  C12  121.50  3.000
 37O  C23  N18  C19  111.38  3.000
 37O  C19  N18  C15  118.05  3.000
 37O  C23  N18  C15  117.07  3.000
 37O  H37  C19  H9   107.49  3.000
 37O  H37  C19  C20  108.22  3.000
 37O  H9   C19  C20  109.40  3.000
 37O  H37  C19  N18  109.54  3.000
 37O  H9   C19  N18  112.04  3.000
 37O  C20  C19  N18  110.04  3.000
 37O  H38  C20  H10  107.06  3.000
 37O  H38  C20  N21  111.67  3.000
 37O  H10  C20  N21  109.17  3.000
 37O  H38  C20  C19  108.93  3.000
 37O  H10  C20  C19  108.75  3.000
 37O  N21  C20  C19  111.14  3.000
 37O  C24  N21  C22  111.75  3.000
 37O  C24  N21  C20  111.77  3.000
 37O  C22  N21  C20  110.09  3.000
 37O  H39  C22  H11  107.25  3.000
 37O  H39  C22  C23  108.97  3.000
 37O  H11  C22  C23  108.80  3.000
 37O  H39  C22  N21  111.82  3.000
 37O  H11  C22  N21  109.17  3.000
 37O  C23  C22  N21  110.73  3.000
 37O  H40  C23  H12  107.25  3.000
 37O  H40  C23  C22  109.46  3.000
 37O  H12  C23  C22  108.64  3.000
 37O  H40  C23  N18  110.69  3.000
 37O  H12  C23  N18  110.30  3.000
 37O  C22  C23  N18  110.41  3.000
 37O  H15  C24  H14  107.87  3.000
 37O  H15  C24  H13  107.61  3.000
 37O  H14  C24  H13  107.75  3.000
 37O  H15  C24  N21  110.07  3.000
 37O  H14  C24  N21  110.10  3.000
 37O  H13  C24  N21  113.27  3.000
 37O  C30  C25  C26  121.75  3.000
 37O  C30  C25  N09  118.64  3.000
 37O  C26  C25  N09  119.55  3.000
 37O  H16  C26  C27  120.19  3.000
 37O  H16  C26  C25  120.92  3.000
 37O  C27  C26  C25  118.89  3.000
 37O  O32  C27  C28  123.50  3.000
 37O  C28  C27  C26  120.54  3.000
 37O  O32  C27  C26  115.96  3.000
 37O  H17  C28  C29  120.40  3.000
 37O  H17  C28  C27  120.21  3.000
 37O  C29  C28  C27  119.39  3.000
 37O  O31  C29  C30  115.99  3.000
 37O  O31  C29  C28  123.52  3.000
 37O  C30  C29  C28  120.49  3.000
 37O  H18  C30  C29  120.47  3.000
 37O  H18  C30  C25  120.59  3.000
 37O  C29  C30  C25  118.94  3.000
 37O  C33  O31  C29  119.01  3.000
 37O  C34  O32  C27  119.10  3.000
 37O  H21  C33  H20  108.93  3.000
 37O  H21  C33  H19  108.74  3.000
 37O  H20  C33  H19  108.77  3.000
 37O  H21  C33  O31  111.98  3.000
 37O  H20  C33  O31  111.88  3.000
 37O  H19  C33  O31  106.42  3.000
 37O  H24  C34  H23  108.87  3.000
 37O  H24  C34  H22  108.82  3.000
 37O  H23  C34  H22  108.73  3.000
 37O  H24  C34  O32  111.88  3.000
 37O  H23  C34  O32  112.03  3.000
 37O  H22  C34  O32  106.40  3.000
 37O  H26  C36  H25  107.06  3.000
 37O  H26  C36  C37  110.60  3.000
 37O  H25  C36  C37  109.85  3.000
 37O  H26  C36  N07  107.31  3.000
 37O  H25  C36  N07  107.65  3.000
 37O  C37  C36  N07  114.08  3.000
 37O  C42  C37  C38  117.71  3.000
 37O  C42  C37  C36  120.54  3.000
 37O  C38  C37  C36  121.74  3.000
 37O  H27  C38  C39  118.15  3.000
 37O  H27  C38  C37  119.89  3.000
 37O  C39  C38  C37  121.96  3.000
 37O  H28  C39  C40  120.99  3.000
 37O  H28  C39  C38  119.20  3.000
 37O  C40  C39  C38  119.80  3.000
 37O  N43  C40  C41  116.89  3.000
 37O  N43  C40  C39  124.54  3.000
 37O  C41  C40  C39  118.56  3.000
 37O  H29  C41  C42  119.53  3.000
 37O  H29  C41  C40  119.70  3.000
 37O  C42  C41  C40  120.77  3.000
 37O  H30  C42  C41  119.11  3.000
 37O  H30  C42  C37  119.70  3.000
 37O  C41  C42  C37  121.19  3.000
 37O  H31  N43  C44  115.67  3.000
 37O  H31  N43  C40  114.59  3.000
 37O  C44  N43  C40  129.65  3.000
 37O  O47  C44  C45  122.84  3.000
 37O  C45  C44  N43  113.33  3.000
 37O  O47  C44  N43  123.82  3.000
 37O  H33  C45  H32  105.54  3.000
 37O  H33  C45  C46  110.52  3.000
 37O  H32  C45  C46  110.14  3.000
 37O  H33  C45  C44  109.35  3.000
 37O  H32  C45  C44  107.51  3.000
 37O  C46  C45  C44  113.45  3.000
 37O  H36  C46  H35  107.72  3.000
 37O  H36  C46  H34  107.71  3.000
 37O  H35  C46  H34  107.98  3.000
 37O  H36  C46  C45  109.85  3.000
 37O  H35  C46  C45  111.74  3.000
 37O  H34  C46  C45  111.67  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
 37O  CONST_01  N04  C05  C06  C01     0.00   0.0  0
 37O  CONST_02  N04  C03  N02  C01     0.00   0.0  0
 37O  CONST_03  C05  N04  C03  N02     0.00   0.0  0
 37O  CONST_04  C05  C06  C01  N02     0.00   0.0  0
 37O  CONST_05  C06  C05  N04  C03     0.00   0.0  0
 37O  CONST_06  C06  C01  N02  C03     0.00   0.0  0
 37O  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 37O  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 37O  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 37O  CONST_10  C16  C17  C12  C13     0.00   0.0  0
 37O  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 37O  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 37O  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 37O  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 37O  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 37O  CONST_16  C29  C30  C25  C26     0.00   0.0  0
 37O  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 37O  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 37O  CONST_19  C40  C39  C38  C37     0.00   0.0  0
 37O  CONST_20  C40  C41  C42  C37     0.00   0.0  0
 37O  CONST_21  C41  C42  C37  C38     0.00   0.0  0
 37O  CONST_22  C41  C40  C39  C38     0.00   0.0  0
 37O  CONST_23  C42  C37  C38  C39     0.00   0.0  0
 37O  CONST_24  C42  C41  C40  C39     0.00   0.0  0
 37O  CONST_25  C27  C26  C25  N09   180.00   0.0  0
 37O  CONST_26  C29  C30  C25  N09   180.00   0.0  0
 37O  CONST_27  N18  C15  C14  C13   180.00   0.0  0
 37O  CONST_28  N18  C15  C16  C17   180.00   0.0  0
 37O  CONST_29  N09  C08  N07  C05     0.00   0.0  0
 37O  CONST_31  C25  N09  C08  N07   180.00   0.0  0
 37O  CONST_32  N11  C03  N02  C01   180.00   0.0  0
 37O  CONST_33  N11  C03  N04  C05   180.00   0.0  0
 37O  CONST_34  C14  C13  C12  N11   180.00   0.0  0
 37O  CONST_35  C16  C17  C12  N11   180.00   0.0  0
 37O  CONST_36  O32  C27  C26  C25   180.00   0.0  0
 37O  CONST_37  O31  C29  C30  C25   180.00   0.0  0
 37O  CONST_38  O31  C29  C28  C27   180.00   0.0  0
 37O  CONST_39  O32  C27  C28  C29   180.00   0.0  0
 37O  CONST_40  C39  C38  C37  C36   180.00   0.0  0
 37O  CONST_41  C41  C42  C37  C36   180.00   0.0  0
 37O  CONST_42  N43  C40  C39  C38   180.00   0.0  0
 37O  CONST_43  N43  C40  C41  C42   180.00   0.0  0
 37O  CONST_44  O35  C08  N07  C05   180.00   0.0  0
 37O  CONST_45  C36  N07  C08  N09   180.00   0.0  0
 37O  CONST_46  O35  C08  N09  C10   180.00   0.0  0
 37O  CONST_47  O35  C08  N09  C25     0.00   0.0  0
 37O  CONST_48  H1   C01  N02  C03   180.00   0.0  0
 37O  CONST_49  H16  C26  C25  N09     0.00   0.0  0
 37O  CONST_50  H18  C30  C25  N09     0.00   0.0  0
 37O  CONST_51  H6   C14  C13  C12   180.00   0.0  0
 37O  CONST_52  H7   C16  C17  C12   180.00   0.0  0
 37O  CONST_53  H8   C17  C12  C13   180.00   0.0  0
 37O  CONST_54  H5   C13  C14  C15   180.00   0.0  0
 37O  CONST_55  H17  C28  C27  C26   180.00   0.0  0
 37O  CONST_56  H28  C39  C38  C37   180.00   0.0  0
 37O  CONST_57  H29  C41  C42  C37   180.00   0.0  0
 37O  CONST_58  H30  C42  C37  C38   180.00   0.0  0
 37O  CONST_59  H27  C38  C39  C40   180.00   0.0  0
 37O  CONST_60  C44  N43  C40  C39     0.00   0.0  0
 37O  CONST_61  C44  N43  C40  C41   180.00   0.0  0
 37O  CONST_62  C36  N07  C08  O35     0.00   0.0  0
 37O  CONST_63  H31  N43  C40  C39   180.00   0.0  0
 37O  CONST_64  O47  C44  N43  C40     0.00   0.0  0
 37O  CONST_65  C45  C44  N43  C40   180.00   0.0  0
 37O  Var_01    C26  C25  N09  C08    82.00  30.0  2
 37O  Var_02    C23  N18  C15  C14    53.12  30.0  3
 37O  Var_03    C22  C23  N18  C15  -163.52  30.0  1
 37O  Var_04    C20  C19  N18  C15   164.20  30.0  1
 37O  Var_05    N21  C22  C23  N18   -56.91  30.0  1
 37O  Var_06    N21  C20  C19  N18    57.04  30.0  1
 37O  Var_07    C22  N21  C20  C19   -57.98  30.0  1
 37O  Var_08    C23  C22  N21  C20    57.77  30.0  1
 37O  Var_09    C12  N11  C03  N02    -1.91  30.0  2
 37O  Var_10    C13  C12  N11  C03    26.54  30.0  3
 37O  Var_11    C37  C36  N07  C05   -74.65  30.0  2
 37O  Var_12    C38  C37  C36  N07   -64.53  30.0  2
 37O  Var_13    H2   C10  C06  C01   -80.83  30.0  1
 37O  Var_14    H13  C24  N21  C20    62.02  30.0  3
 37O  Var_15    H22  C34  O32  C27   179.01  30.0  3
 37O  Var_16    H19  C33  O31  C29   179.42  30.0  3
 37O  Var_17    C46  C45  C44  N43   165.28  30.0  3
 37O  Var_18    H34  C46  C45  C44   -60.36  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
 37O  plan-1  N11  0.020
 37O  plan-1  C12  0.020
 37O  plan-1  C13  0.020
 37O  plan-1  C14  0.020
 37O  plan-1  C15  0.020
 37O  plan-1  C16  0.020
 37O  plan-1  C17  0.020
 37O  plan-1  N18  0.020
 37O  plan-1  H5   0.020
 37O  plan-1  H6   0.020
 37O  plan-1  H7   0.020
 37O  plan-1  H8   0.020
 37O  plan-2  N09  0.020
 37O  plan-2  C25  0.020
 37O  plan-2  C26  0.020
 37O  plan-2  C27  0.020
 37O  plan-2  C28  0.020
 37O  plan-2  C29  0.020
 37O  plan-2  C30  0.020
 37O  plan-2  O31  0.020
 37O  plan-2  O32  0.020
 37O  plan-2  H16  0.020
 37O  plan-2  H17  0.020
 37O  plan-2  H18  0.020
 37O  plan-3  C36  0.020
 37O  plan-3  C37  0.020
 37O  plan-3  C38  0.020
 37O  plan-3  C39  0.020
 37O  plan-3  C40  0.020
 37O  plan-3  C41  0.020
 37O  plan-3  C42  0.020
 37O  plan-3  N43  0.020
 37O  plan-3  H27  0.020
 37O  plan-3  H28  0.020
 37O  plan-3  H29  0.020
 37O  plan-3  H30  0.020
 37O  plan-4  C40  0.020
 37O  plan-4  N43  0.020
 37O  plan-4  C44  0.020
 37O  plan-4  C45  0.020
 37O  plan-4  O47  0.020
 37O  plan-4  H31  0.020
 37O  plan-5  C01  0.020
 37O  plan-5  N02  0.020
 37O  plan-5  C03  0.020
 37O  plan-5  N04  0.020
 37O  plan-5  C05  0.020
 37O  plan-5  C06  0.020
 37O  plan-5  N07  0.020
 37O  plan-5  C08  0.020
 37O  plan-5  N09  0.020
 37O  plan-5  C10  0.020
 37O  plan-5  N11  0.020
 37O  plan-5  C25  0.020
 37O  plan-5  O35  0.020
 37O  plan-5  C36  0.020
 37O  plan-5  H1   0.020

