# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:44:26 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cnc(N)nc5
#
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
 0SE  0SE  2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol  ligand  66  34  .  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_0SE
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
 0SE  C1   C  CH3   0  -0.668   6.5331   0.6357   2.6844
 0SE  C2   C  CT    0   0.228   6.2939  -0.3472   1.5434
 0SE  C3   C  CH3   0  -0.692   5.5920  -1.5949   2.0801
 0SE  C4   C  CH1   0  -0.237   5.5067   0.3321   0.3994
 0SE  C5   C  CH2   0  -0.453   5.2868  -0.5713  -0.8157
 0SE  C6   C  CH2   0  -0.271   4.5476   0.1634  -1.9237
 0SE  N7   N  NT    0  -0.400   3.2725   0.6631  -1.4516
 0SE  C8   C  CH2   0  -0.278   3.4473   1.5759  -0.3390
 0SE  C9   C  CH2   0  -0.447   4.1548   0.9028   0.8259
 0SE  C10  C  CH2   0  -0.316   2.4848   1.2401  -2.5108
 0SE  C11  C  CR6   0   0.210   1.0332   1.4074  -2.1348
 0SE  C12  C  CR16  0  -0.325   0.2594   2.4434  -2.6979
 0SE  C13  C  CR16  0  -0.208  -1.0665   2.5362  -2.3795
 0SE  C14  C  CR66  0   0.225  -1.6325   1.6113  -1.4756
 0SE  C15  C  CR66  0   0.084  -0.7680   0.6408  -0.9372
 0SE  N16  N  N     0  -0.431   0.5156   0.5477  -1.2968
 0SE  C17  C  CR6   0   0.549  -1.3611  -0.2822   0.0136
 0SE  N18  N  N     0  -0.522  -2.6622  -0.1964   0.2371
 0SE  C19  C  CR6   0   0.381  -3.3911   0.7548  -0.3600
 0SE  N20  N  N     0  -0.499  -2.9495   1.6767  -1.1801
 0SE  C21  C  CR6   0  -0.184  -4.8235   0.7619  -0.0395
 0SE  C22  C  CR16  0  -0.014  -5.4117  -0.1664   0.8173
 0SE  N23  N  N     0  -0.451  -6.6962  -0.1681   1.1121
 0SE  C24  C  CR6   0   0.560  -7.4454   0.7862   0.5419
 0SE  N25  N  N     0  -0.450  -6.9902   1.7316  -0.2941
 0SE  C26  C  CR16  0  -0.009  -5.7027   1.7061  -0.5688
 0SE  N27  N  NH2   0  -0.813  -8.7538   0.7900   0.8197
 0SE  N28  N  NT    0  -0.494  -0.6814  -1.2372   0.6718
 0SE  C29  C  CH2   0  -0.343  -1.3770  -2.2393   1.4678
 0SE  C30  C  CH2   0  -0.180  -0.8580  -3.6200   1.1005
 0SE  O31  O  O2    0  -0.482   0.5382  -3.7269   1.2593
 0SE  C32  C  CH2   0  -0.178   1.2146  -2.7521   0.4979
 0SE  C33  C  CH2   0  -0.363   0.7633  -1.3458   0.8430
 0SE  O34  O  OH1   0  -0.683   7.5947  -0.6978   1.0776
 0SE  H1   H  HCH3  0   0.229   5.6024   0.9030   3.1828
 0SE  H2   H  HCH3  0   0.234   7.1900   0.1940   3.4359
 0SE  H3   H  HCH3  0   0.229   6.9983   1.5573   2.3276
 0SE  H4   H  HCH3  0   0.225   4.5851  -1.3739   2.4347
 0SE  H5   H  HCH3  0   0.231   5.5075  -2.3757   1.3215
 0SE  H6   H  HCH3  0   0.237   6.1523  -2.0098   2.9195
 0SE  H7   H  HCH1  0   0.214   6.1231   1.1800   0.0676
 0SE  H8   H  HCH2  0   0.224   6.2349  -0.9325  -1.2233
 0SE  H9   H  HCH2  0   0.223   4.7028  -1.4524  -0.5329
 0SE  H10  H  HCH2  0   0.184   5.1886   0.9755  -2.3123
 0SE  H11  H  HCH2  0   0.235   4.3694  -0.5212  -2.7567
 0SE  H13  H  HCH2  0   0.192   4.0168   2.4729  -0.6453
 0SE  H14  H  HCH2  0   0.241   2.4696   1.9264  -0.0033
 0SE  H15  H  HCH2  0   0.220   3.5107   0.1099   1.2189
 0SE  H16  H  HCH2  0   0.237   4.2738   1.6392   1.6223
 0SE  H17  H  HCH2  0   0.213   2.8772   2.2115  -2.8573
 0SE  H18  H  HCH2  0   0.262   2.5293   0.5745  -3.3802
 0SE  H19  H  HCR6  0   0.271   0.7163   3.1511  -3.3781
 0SE  H20  H  HCR6  0   0.272  -1.6966   3.3074  -2.8037
 0SE  H21  H  HCR6  0   0.275  -4.8071  -0.9381   1.2806
 0SE  H22  H  HCR6  0   0.267  -5.3346   2.4716  -1.2431
 0SE  H23  H  HNH2  0   0.403  -9.1282   0.1542   1.5013
 0SE  H24  H  HNH2  0   0.403  -9.3427   1.5281   0.4769
 0SE  H25  H  HCH2  0   0.245  -1.2119  -2.0386   2.5322
 0SE  H26  H  HCH2  0   0.288  -2.4457  -2.1906   1.2828
 0SE  H27  H  HCH2  0   0.245  -1.3195  -4.3662   1.7487
 0SE  H28  H  HCH2  0   0.208  -1.1487  -3.8461   0.0651
 0SE  H29  H  HCH2  0   0.234   2.2806  -2.8544   0.7099
 0SE  H30  H  HCH2  0   0.209   1.0664  -2.9237  -0.5774
 0SE  H31  H  HCH2  0   0.322   1.2910  -0.6394   0.2135
 0SE  H32  H  HCH2  0   0.240   0.9961  -1.1292   1.8921
 0SE  H33  H  HOH1  0   0.441   7.5096  -1.4105   0.4369

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
 0SE  C3   C2   single    1.529  0.020  1.529
 0SE  O34  C2   single    1.425  0.020  1.425
 0SE  C2   C1   single    1.525  0.020  1.525
 0SE  C2   C4   single    1.546  0.020  1.546
 0SE  C4   C5   single    1.530  0.020  1.530
 0SE  C4   C9   single    1.528  0.020  1.528
 0SE  C5   C6   single    1.521  0.020  1.521
 0SE  C6   N7   single    1.449  0.020  1.449
 0SE  C9   C8   single    1.520  0.020  1.520
 0SE  N23  C22  aromatic  1.318  0.020  1.318
 0SE  N23  C24  aromatic  1.341  0.020  1.341
 0SE  C22  C21  aromatic  1.393  0.020  1.393
 0SE  N27  C24  single    1.338  0.020  1.338
 0SE  N7   C8   single    1.450  0.020  1.450
 0SE  N7   C10  single    1.441  0.020  1.441
 0SE  C13  C12  aromatic  1.367  0.020  1.367
 0SE  C13  C14  aromatic  1.412  0.020  1.412
 0SE  C24  N25  aromatic  1.342  0.020  1.342
 0SE  C12  C11  aromatic  1.410  0.020  1.410
 0SE  N20  C14  aromatic  1.351  0.020  1.351
 0SE  N20  C19  aromatic  1.311  0.020  1.311
 0SE  C14  C15  aromatic  1.407  0.020  1.407
 0SE  C21  C19  single    1.468  0.020  1.468
 0SE  C21  C26  aromatic  1.395  0.020  1.395
 0SE  C19  N18  aromatic  1.339  0.020  1.339
 0SE  C11  C10  single    1.509  0.020  1.509
 0SE  C11  N16  aromatic  1.307  0.020  1.307
 0SE  N25  C26  aromatic  1.317  0.020  1.317
 0SE  C15  N16  aromatic  1.336  0.020  1.336
 0SE  C15  C17  aromatic  1.452  0.020  1.452
 0SE  N18  C17  aromatic  1.323  0.020  1.323
 0SE  C33  N28  single    1.459  0.020  1.459
 0SE  C33  C32  single    1.517  0.020  1.517
 0SE  C17  N28  single    1.344  0.020  1.344
 0SE  N28  C29  single    1.457  0.020  1.457
 0SE  C32  O31  single    1.410  0.020  1.410
 0SE  C29  C30  single    1.520  0.020  1.520
 0SE  C30  O31  single    1.409  0.020  1.409
 0SE  C1   H1   single    0.970  0.020  1.090
 0SE  C1   H2   single    0.970  0.020  1.090
 0SE  C1   H3   single    0.970  0.020  1.090
 0SE  C3   H4   single    0.970  0.020  1.090
 0SE  C3   H5   single    0.970  0.020  1.090
 0SE  C3   H6   single    0.970  0.020  1.090
 0SE  C4   H7   single    0.970  0.020  1.090
 0SE  C5   H8   single    0.970  0.020  1.090
 0SE  C5   H9   single    0.970  0.020  1.090
 0SE  C6   H10  single    0.970  0.020  1.090
 0SE  C6   H11  single    0.970  0.020  1.090
 0SE  C8   H13  single    0.970  0.020  1.090
 0SE  C8   H14  single    0.970  0.020  1.090
 0SE  C9   H15  single    0.970  0.020  1.090
 0SE  C9   H16  single    0.970  0.020  1.090
 0SE  C10  H17  single    0.970  0.020  1.090
 0SE  C10  H18  single    0.970  0.020  1.090
 0SE  C12  H19  single    0.930  0.020  1.080
 0SE  C13  H20  single    0.930  0.020  1.080
 0SE  C22  H21  single    0.930  0.020  1.080
 0SE  C26  H22  single    0.930  0.020  1.080
 0SE  N27  H23  single    0.860  0.020  1.020
 0SE  N27  H24  single    0.860  0.020  1.020
 0SE  C29  H25  single    0.970  0.020  1.090
 0SE  C29  H26  single    0.970  0.020  1.090
 0SE  C30  H27  single    0.970  0.020  1.090
 0SE  C30  H28  single    0.970  0.020  1.090
 0SE  C32  H29  single    0.970  0.020  1.090
 0SE  C32  H30  single    0.970  0.020  1.090
 0SE  C33  H31  single    0.970  0.020  1.090
 0SE  C33  H32  single    0.970  0.020  1.090
 0SE  O34  H33  single    0.850  0.020  0.980

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
 0SE  H3   C1   H2   108.06  3.000
 0SE  H3   C1   H1   107.84  3.000
 0SE  H2   C1   H1   107.38  3.000
 0SE  H3   C1   C2   111.48  3.000
 0SE  H2   C1   C2   110.41  3.000
 0SE  H1   C1   C2   111.50  3.000
 0SE  O34  C2   C4   109.33  3.000
 0SE  C4   C2   C3   112.62  3.000
 0SE  O34  C2   C3   109.45  3.000
 0SE  C4   C2   C1   110.51  3.000
 0SE  O34  C2   C1   105.06  3.000
 0SE  C3   C2   C1   109.59  3.000
 0SE  H6   C3   H5   107.59  3.000
 0SE  H6   C3   H4   107.52  3.000
 0SE  H5   C3   H4   107.43  3.000
 0SE  H6   C3   C2   110.16  3.000
 0SE  H5   C3   C2   112.04  3.000
 0SE  H4   C3   C2   111.89  3.000
 0SE  H7   C4   C9   106.99  3.000
 0SE  H7   C4   C5   107.23  3.000
 0SE  C9   C4   C5   108.36  3.000
 0SE  H7   C4   C2   106.06  3.000
 0SE  C9   C4   C2   114.08  3.000
 0SE  C5   C4   C2   113.67  3.000
 0SE  H9   C5   H8   107.04  3.000
 0SE  H9   C5   C6   108.53  3.000
 0SE  H8   C5   C6   108.02  3.000
 0SE  H9   C5   C4   110.30  3.000
 0SE  H8   C5   C4   111.50  3.000
 0SE  C6   C5   C4   111.30  3.000
 0SE  H11  C6   H10  106.67  3.000
 0SE  H11  C6   N7   108.72  3.000
 0SE  H10  C6   N7   111.81  3.000
 0SE  H11  C6   C5   109.39  3.000
 0SE  H10  C6   C5   109.22  3.000
 0SE  N7   C6   C5   110.91  3.000
 0SE  C10  N7   C8   112.21  3.000
 0SE  C10  N7   C6   112.32  3.000
 0SE  C8   N7   C6   111.17  3.000
 0SE  H14  C8   H13  106.62  3.000
 0SE  H14  C8   C9   108.87  3.000
 0SE  H13  C8   C9   109.38  3.000
 0SE  H14  C8   N7   109.28  3.000
 0SE  H13  C8   N7   111.12  3.000
 0SE  C9   C8   N7   111.43  3.000
 0SE  H16  C9   H15  106.92  3.000
 0SE  H16  C9   C8   108.13  3.000
 0SE  H15  C9   C8   108.79  3.000
 0SE  H16  C9   C4   111.06  3.000
 0SE  H15  C9   C4   110.51  3.000
 0SE  C8   C9   C4   111.30  3.000
 0SE  H18  C10  H17  105.73  3.000
 0SE  H18  C10  C11  107.71  3.000
 0SE  H17  C10  C11  108.83  3.000
 0SE  H18  C10  N7   108.53  3.000
 0SE  H17  C10  N7   112.89  3.000
 0SE  C11  C10  N7   112.78  3.000
 0SE  N16  C11  C12  121.45  3.000
 0SE  N16  C11  C10  117.89  3.000
 0SE  C12  C11  C10  120.65  3.000
 0SE  H19  C12  C13  120.76  3.000
 0SE  H19  C12  C11  119.96  3.000
 0SE  C13  C12  C11  119.28  3.000
 0SE  H20  C13  C14  118.97  3.000
 0SE  H20  C13  C12  121.45  3.000
 0SE  C14  C13  C12  119.58  3.000
 0SE  N20  C14  C15  123.27  3.000
 0SE  C15  C14  C13  116.79  3.000
 0SE  N20  C14  C13  119.94  3.000
 0SE  C17  C15  N16  121.63  3.000
 0SE  C17  C15  C14  115.99  3.000
 0SE  N16  C15  C14  122.36  3.000
 0SE  C15  N16  C11  120.47  3.000
 0SE  N28  C17  N18  117.42  3.000
 0SE  N28  C17  C15  124.45  3.000
 0SE  N18  C17  C15  118.12  3.000
 0SE  C19  N18  C17  120.41  3.000
 0SE  C21  C19  N20  117.52  3.000
 0SE  C21  C19  N18  115.93  3.000
 0SE  N20  C19  N18  126.54  3.000
 0SE  C19  N20  C14  115.55  3.000
 0SE  C26  C21  C22  114.73  3.000
 0SE  C26  C21  C19  122.39  3.000
 0SE  C22  C21  C19  122.89  3.000
 0SE  H21  C22  N23  116.55  3.000
 0SE  H21  C22  C21  120.10  3.000
 0SE  N23  C22  C21  123.35  3.000
 0SE  C24  N23  C22  116.66  3.000
 0SE  N27  C24  N25  117.34  3.000
 0SE  N25  C24  N23  125.24  3.000
 0SE  N27  C24  N23  117.41  3.000
 0SE  C26  N25  C24  116.62  3.000
 0SE  H22  C26  N25  116.61  3.000
 0SE  H22  C26  C21  119.99  3.000
 0SE  N25  C26  C21  123.40  3.000
 0SE  H24  N27  H23  118.57  3.000
 0SE  H24  N27  C24  120.31  3.000
 0SE  H23  N27  C24  120.24  3.000
 0SE  C33  N28  C29  110.95  3.000
 0SE  C29  N28  C17  120.99  3.000
 0SE  C33  N28  C17  127.66  3.000
 0SE  H26  C29  H25  107.79  3.000
 0SE  H26  C29  C30  109.61  3.000
 0SE  H25  C29  C30  110.47  3.000
 0SE  H26  C29  N28  110.25  3.000
 0SE  H25  C29  N28  109.45  3.000
 0SE  C30  C29  N28  109.26  3.000
 0SE  H28  C30  H27  107.89  3.000
 0SE  H28  C30  O31  110.65  3.000
 0SE  H27  C30  O31  107.47  3.000
 0SE  H28  C30  C29  108.92  3.000
 0SE  H27  C30  C29  109.47  3.000
 0SE  O31  C30  C29  112.33  3.000
 0SE  C32  O31  C30  111.22  3.000
 0SE  H30  C32  H29  107.88  3.000
 0SE  H30  C32  C33  109.10  3.000
 0SE  H29  C32  C33  109.47  3.000
 0SE  H30  C32  O31  110.84  3.000
 0SE  H29  C32  O31  107.39  3.000
 0SE  C33  C32  O31  112.05  3.000
 0SE  H32  C33  H31  108.89  3.000
 0SE  H32  C33  C32  109.74  3.000
 0SE  H31  C33  C32  109.11  3.000
 0SE  H32  C33  N28  107.93  3.000
 0SE  H31  C33  N28  111.44  3.000
 0SE  C32  C33  N28  109.69  3.000
 0SE  H33  O34  C2   108.60  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
 0SE  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 0SE  CONST_02  C14  C15  N16  C11     0.00   0.0  0
 0SE  CONST_03  C17  C15  N16  C11   180.00   0.0  0
 0SE  CONST_04  N20  C14  C13  C12   180.00   0.0  0
 0SE  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 0SE  CONST_06  C15  N16  C11  C12     0.00   0.0  0
 0SE  CONST_07  N16  C11  C12  C13     0.00   0.0  0
 0SE  CONST_08  C19  N20  C14  C13   180.00   0.0  0
 0SE  CONST_09  N16  C15  C14  C13     0.00   0.0  0
 0SE  CONST_10  C17  C15  C14  C13   180.00   0.0  0
 0SE  CONST_11  C21  C19  N20  C14   180.00   0.0  0
 0SE  CONST_12  N18  C19  N20  C14     0.00   0.0  0
 0SE  CONST_13  N18  C17  C15  C14     0.00   0.0  0
 0SE  CONST_14  C19  N20  C14  C15     0.00   0.0  0
 0SE  CONST_15  C19  N18  C17  C15     0.00   0.0  0
 0SE  CONST_16  N20  C14  C15  N16   180.00   0.0  0
 0SE  CONST_17  N18  C17  C15  N16   180.00   0.0  0
 0SE  CONST_18  N20  C14  C15  C17     0.00   0.0  0
 0SE  CONST_19  N20  C19  N18  C17     0.00   0.0  0
 0SE  CONST_20  C21  C19  N18  C17   180.00   0.0  0
 0SE  CONST_21  C22  C21  C19  N18     0.00   0.0  0
 0SE  CONST_22  C26  C21  C19  N18   180.00   0.0  0
 0SE  CONST_23  N23  C22  C21  C19   180.00   0.0  0
 0SE  CONST_24  N25  C26  C21  C19   180.00   0.0  0
 0SE  CONST_25  C22  C21  C19  N20   180.00   0.0  0
 0SE  CONST_26  C26  C21  C19  N20     0.00   0.0  0
 0SE  CONST_27  C24  N23  C22  C21     0.00   0.0  0
 0SE  CONST_28  C24  N25  C26  C21     0.00   0.0  0
 0SE  CONST_29  N25  C24  N23  C22     0.00   0.0  0
 0SE  CONST_30  N25  C26  C21  C22     0.00   0.0  0
 0SE  CONST_31  C26  C21  C22  N23     0.00   0.0  0
 0SE  CONST_32  C26  N25  C24  N23     0.00   0.0  0
 0SE  CONST_33  N28  C17  C15  C14   180.00   0.0  0
 0SE  CONST_34  N28  C17  C15  N16     0.00   0.0  0
 0SE  CONST_35  N28  C17  N18  C19   180.00   0.0  0
 0SE  CONST_36  C13  C12  C11  C10   180.00   0.0  0
 0SE  CONST_37  C15  N16  C11  C10   180.00   0.0  0
 0SE  CONST_38  N27  C24  N23  C22   180.00   0.0  0
 0SE  CONST_39  N27  C24  N25  C26   180.00   0.0  0
 0SE  CONST_40  H20  C13  C12  C11   180.00   0.0  0
 0SE  CONST_41  H19  C12  C13  C14   180.00   0.0  0
 0SE  CONST_42  H21  C22  C21  C19     0.00   0.0  0
 0SE  CONST_43  H22  C26  C21  C19     0.00   0.0  0
 0SE  CONST_44  H23  N27  C24  N23     0.00   0.0  0
 0SE  CONST_45  H24  N27  C24  N23   180.00   0.0  0
 0SE  Var_01    N7   C6   C5   C4    -57.66  30.0  1
 0SE  Var_02    N7   C8   C9   C4     56.76  30.0  1
 0SE  Var_03    C8   N7   C6   C5     59.48  30.0  1
 0SE  Var_04    C9   C8   N7   C6    -59.19  30.0  1
 0SE  Var_05    C33  N28  C17  C15    16.44  30.0  2
 0SE  Var_06    C32  C33  N28  C17  -131.29  30.0  1
 0SE  Var_07    C30  C29  N28  C17   130.89  30.0  1
 0SE  Var_08    O31  C32  C33  N28   -56.09  30.0  1
 0SE  Var_09    O31  C30  C29  N28    56.29  30.0  1
 0SE  Var_10    C33  C32  O31  C30    56.62  30.0  1
 0SE  Var_11    C11  C10  N7   C6    163.85  30.0  3
 0SE  Var_12    C12  C11  C10  N7    150.50  30.0  3
 0SE  Var_13    H4   C3   C2   C4    -57.35  30.0  3
 0SE  Var_14    H1   C1   C2   C4     67.54  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
 0SE  chir_01  C4  C2  C5  C9  negativ

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
 0SE  plan-1  C19  0.020
 0SE  plan-1  C21  0.020
 0SE  plan-1  C22  0.020
 0SE  plan-1  N23  0.020
 0SE  plan-1  C24  0.020
 0SE  plan-1  N25  0.020
 0SE  plan-1  C26  0.020
 0SE  plan-1  N27  0.020
 0SE  plan-1  H21  0.020
 0SE  plan-1  H22  0.020
 0SE  plan-2  C24  0.020
 0SE  plan-2  N27  0.020
 0SE  plan-2  H23  0.020
 0SE  plan-2  H24  0.020
 0SE  plan-3  C10  0.020
 0SE  plan-3  C11  0.020
 0SE  plan-3  C12  0.020
 0SE  plan-3  C13  0.020
 0SE  plan-3  C14  0.020
 0SE  plan-3  C15  0.020
 0SE  plan-3  N16  0.020
 0SE  plan-3  C17  0.020
 0SE  plan-3  N18  0.020
 0SE  plan-3  C19  0.020
 0SE  plan-3  N20  0.020
 0SE  plan-3  C21  0.020
 0SE  plan-3  N28  0.020
 0SE  plan-3  H19  0.020
 0SE  plan-3  H20  0.020

