# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 07:46:13 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
#
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
 01P  01P  "N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine"  ligand  56  32  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01P
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
 01P  C1    C  CR16  0  -0.466   2.3649  -3.8615  -0.0195
 01P  N1    N  NT    0  -0.501  -5.6636   0.3105  -0.1510
 01P  O1    O  O2    0  -0.486  -8.4699   0.4460   0.1909
 01P  C2    C  CH2   0  -0.189  -7.6247   1.4310   0.7444
 01P  N2    N  NH1   0  -0.783   4.1525  -2.2844   0.0372
 01P  O2    O  O2    0  -0.464  -3.8391   2.2895  -0.1609
 01P  C3    C  CH2   0  -0.318  -6.2480   0.8780   1.0586
 01P  N3    N  N     0  -0.416   7.1026  -0.2162   0.0455
 01P  C4    C  CR6   0   0.621   0.6571  -1.8115   0.0425
 01P  N4    N  N     0  -0.492   0.1288  -3.0247   0.0029
 01P  C5    C  CH2   0  -0.325  -6.5336  -0.7160  -0.6926
 01P  N5    N  N     0  -0.538   1.9643  -1.5179   0.0587
 01P  C6    C  CH2   0  -0.182  -7.8989  -0.1135  -0.9710
 01P  N6    N  NH1   0  -0.777  -0.1410  -0.7107   0.0702
 01P  C7    C  CR16  0  -0.322   4.7452   2.6137   0.2340
 01P  C8    C  CR16  0  -0.253   5.6315   3.6571   0.2547
 01P  C9    C  CR16  0  -0.268   7.0206   3.4165   0.2052
 01P  C10   C  CR16  0  -0.287   7.4989   2.1351   0.1363
 01P  C11   C  CR16  0  -0.342  -2.4476  -1.6030   0.0186
 01P  C12   C  CR6   0   0.388  -1.5248  -0.5655   0.0253
 01P  C13   C  CR16  0  -0.517  -1.9921   0.7567  -0.0198
 01P  C14   C  CR6   0   0.373  -3.3456   1.0406  -0.0796
 01P  C15   C  CR6   0   0.222  -4.2941  -0.0052  -0.0682
 01P  C16   C  CR16  0  -0.311  -3.8073  -1.3014  -0.0165
 01P  C17   C  CH3   0  -0.439  -2.9403   3.3795  -0.1655
 01P  C18   C  CR6   0   0.283   4.8531  -1.0898   0.0695
 01P  C19   C  CR16  0  -0.267   4.3296   0.1782   0.1395
 01P  C20   C  CR66  0   0.111   5.2115   1.2807   0.1630
 01P  C21   C  CR66  0   0.188   6.6049   1.0435   0.1140
 01P  C22   C  CR16  0  -0.163   6.2732  -1.2134   0.0248
 01P  C23   C  CR16  0   0.004   1.0062  -4.0320  -0.0282
 01P  C24   C  CR6   0   0.575   2.8146  -2.5259   0.0273
 01P  H1    H  HCR6  0   0.282   3.0463  -4.6996  -0.0463
 01P  H2    H  HCH2  0   0.202  -7.5231   2.2818   0.0555
 01P  H2A   H  HCH2  0   0.236  -8.0994   1.7922   1.6578
 01P  HN2   H  HNH1  0   0.420   4.7296  -3.1110   0.0001
 01P  H3    H  HCH2  0   0.211  -6.3248   0.1192   1.8534
 01P  H3A   H  HCH2  0   0.255  -5.6264   1.6872   1.4395
 01P  H5    H  HCH2  0   0.251  -6.1182  -1.0932  -1.6294
 01P  H5A   H  HCH2  0   0.209  -6.6484  -1.5744  -0.0118
 01P  H6    H  HCH2  0   0.237  -8.5804  -0.8862  -1.3310
 01P  H6A   H  HCH2  0   0.201  -7.8009   0.6482  -1.7571
 01P  HN6   H  HNH1  0   0.410   0.3821   0.1513   0.0952
 01P  H7    H  HCR6  0   0.259   3.6779   2.7949   0.2721
 01P  H8    H  HCR6  0   0.261   5.2681   4.6750   0.3101
 01P  H9    H  HCR6  0   0.262   7.7088   4.2511   0.2220
 01P  H10   H  HCR6  0   0.260   8.5625   1.9359   0.0982
 01P  H11   H  HCR6  0   0.277  -2.1275  -2.6309   0.0489
 01P  H13   H  HCR6  0   0.288  -1.2659   1.5596  -0.0312
 01P  H16   H  HCR6  0   0.261  -4.5047  -2.1290  -0.0060
 01P  H17   H  HCH3  0   0.261  -3.5478   4.2791  -0.2260
 01P  H17A  H  HCH3  0   0.228  -2.3426   3.4217   0.7486
 01P  H17B  H  HCH3  0   0.228  -2.2676   3.3525  -1.0269
 01P  H19   H  HCR6  0   0.297   3.2646   0.3439   0.1755
 01P  H22   H  HCR6  0   0.276   6.7060  -2.2099  -0.0323
 01P  H23   H  HCR6  0   0.271   0.5848  -5.0304  -0.0621

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
 01P  C1   C23   aromatic  1.369  0.020  1.377
 01P  C1   C24   aromatic  1.410  0.020  1.350
 01P  N1   C3    single    1.458  0.020  1.406
 01P  N1   C5    single    1.451  0.020  1.397
 01P  N1   C15   single    1.408  0.020  1.506
 01P  O1   C2    single    1.411  0.020  1.389
 01P  O1   C6    single    1.410  0.020  1.412
 01P  C2   C3    single    1.517  0.020  1.500
 01P  N2   C18   single    1.385  0.020  1.438
 01P  N2   C24   single    1.360  0.020  1.552
 01P  O2   C14   single    1.345  0.020  1.364
 01P  O2   C17   single    1.413  0.020  1.420
 01P  N3   C21   aromatic  1.356  0.020  1.411
 01P  N3   C22   aromatic  1.297  0.020  1.350
 01P  C4   N4    aromatic  1.324  0.020  1.352
 01P  C4   N5    aromatic  1.340  0.020  1.357
 01P  C4   N6    single    1.360  0.020  1.510
 01P  N4   C23   aromatic  1.336  0.020  1.289
 01P  C5   C6    single    1.518  0.020  1.493
 01P  N5   C24   aromatic  1.319  0.020  1.306
 01P  N6   C12   single    1.392  0.020  1.480
 01P  C7   C8    aromatic  1.369  0.020  1.377
 01P  C7   C20   aromatic  1.414  0.020  1.431
 01P  C8   C9    aromatic  1.411  0.020  1.418
 01P  C9   C10   aromatic  1.370  0.020  1.400
 01P  C10  C21   aromatic  1.411  0.020  1.403
 01P  C11  C12   aromatic  1.389  0.020  1.383
 01P  C11  C16   aromatic  1.393  0.020  1.375
 01P  C12  C13   aromatic  1.403  0.020  1.434
 01P  C13  C14   aromatic  1.384  0.020  1.355
 01P  C14  C15   aromatic  1.412  0.020  1.392
 01P  C15  C16   aromatic  1.386  0.020  1.421
 01P  C18  C19   aromatic  1.374  0.020  1.370
 01P  C18  C22   aromatic  1.426  0.020  1.440
 01P  C19  C20   aromatic  1.412  0.020  1.409
 01P  C20  C21   aromatic  1.414  0.020  1.394
 01P  C1   H1    single    0.930  0.020  1.080
 01P  C2   H2    single    0.970  0.020  1.090
 01P  C2   H2A   single    0.970  0.020  1.090
 01P  N2   HN2   single    0.860  0.020  1.020
 01P  C3   H3    single    0.970  0.020  1.090
 01P  C3   H3A   single    0.970  0.020  1.090
 01P  C5   H5    single    0.970  0.020  1.090
 01P  C5   H5A   single    0.970  0.020  1.090
 01P  C6   H6    single    0.970  0.020  1.090
 01P  C6   H6A   single    0.970  0.020  1.090
 01P  N6   HN6   single    0.860  0.020  1.020
 01P  C7   H7    single    0.930  0.020  1.080
 01P  C8   H8    single    0.930  0.020  1.080
 01P  C9   H9    single    0.930  0.020  1.080
 01P  C10  H10   single    0.930  0.020  1.080
 01P  C11  H11   single    0.930  0.020  1.080
 01P  C13  H13   single    0.930  0.020  1.080
 01P  C16  H16   single    0.930  0.020  1.080
 01P  C17  H17   single    0.970  0.020  1.090
 01P  C17  H17A  single    0.970  0.020  1.090
 01P  C17  H17B  single    0.970  0.020  1.090
 01P  C19  H19   single    0.930  0.020  1.080
 01P  C22  H22   single    0.930  0.020  1.080
 01P  C23  H23   single    0.930  0.020  1.080

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
 01P  H1    C1   C24   122.31  3.000
 01P  H1    C1   C23   121.94  3.000
 01P  C24   C1   C23   115.76  3.000
 01P  C15   N1   C5    116.53  3.000
 01P  C15   N1   C3    115.36  3.000
 01P  C5    N1   C3    110.17  3.000
 01P  C6    O1   C2    110.95  3.000
 01P  H2A   C2   H2    107.98  3.000
 01P  H2A   C2   C3    110.01  3.000
 01P  H2    C2   C3    109.16  3.000
 01P  H2A   C2   O1    107.39  3.000
 01P  H2    C2   O1    110.47  3.000
 01P  C3    C2   O1    111.75  3.000
 01P  HN2   N2   C24   114.65  3.000
 01P  HN2   N2   C18   114.72  3.000
 01P  C24   N2   C18   130.62  3.000
 01P  C17   O2   C14   118.89  3.000
 01P  H3A   C3   H3    107.42  3.000
 01P  H3A   C3   C2    108.64  3.000
 01P  H3    C3   C2    109.72  3.000
 01P  H3A   C3   N1    110.51  3.000
 01P  H3    C3   N1    110.99  3.000
 01P  C2    C3   N1    109.50  3.000
 01P  C22   N3   C21   118.70  3.000
 01P  N6    C4   N5    113.26  3.000
 01P  N6    C4   N4    120.54  3.000
 01P  N5    C4   N4    126.20  3.000
 01P  C23   N4   C4    115.43  3.000
 01P  H5A   C5   H5    107.50  3.000
 01P  H5A   C5   C6    109.20  3.000
 01P  H5    C5   C6    108.78  3.000
 01P  H5A   C5   N1    112.53  3.000
 01P  H5    C5   N1    109.67  3.000
 01P  C6    C5   N1    109.09  3.000
 01P  C24   N5   C4    117.46  3.000
 01P  H6A   C6   H6    108.09  3.000
 01P  H6A   C6   C5    109.03  3.000
 01P  H6    C6   C5    109.95  3.000
 01P  H6A   C6   O1    110.51  3.000
 01P  H6    C6   O1    107.45  3.000
 01P  C5    C6   O1    111.74  3.000
 01P  HN6   N6   C12   115.29  3.000
 01P  HN6   N6   C4    112.82  3.000
 01P  C12   N6   C4    131.84  3.000
 01P  H7    C7   C20   118.97  3.000
 01P  H7    C7   C8    120.65  3.000
 01P  C20   C7   C8    120.38  3.000
 01P  H8    C8   C9    119.53  3.000
 01P  H8    C8   C7    120.01  3.000
 01P  C9    C8   C7    120.46  3.000
 01P  H9    C9   C10   120.03  3.000
 01P  H9    C9   C8    119.62  3.000
 01P  C10   C9   C8    120.35  3.000
 01P  H10   C10  C21   118.65  3.000
 01P  H10   C10  C9    121.13  3.000
 01P  C21   C10  C9    120.22  3.000
 01P  H11   C11  C16   119.83  3.000
 01P  H11   C11  C12   121.03  3.000
 01P  C16   C11  C12   119.14  3.000
 01P  C13   C12  C11   118.86  3.000
 01P  C13   C12  N6    115.49  3.000
 01P  C11   C12  N6    125.65  3.000
 01P  H13   C13  C14   120.22  3.000
 01P  H13   C13  C12   118.41  3.000
 01P  C14   C13  C12   121.35  3.000
 01P  C15   C14  C13   120.31  3.000
 01P  C15   C14  O2    116.21  3.000
 01P  C13   C14  O2    123.48  3.000
 01P  C16   C15  C14   117.20  3.000
 01P  C16   C15  N1    123.63  3.000
 01P  C14   C15  N1    119.14  3.000
 01P  H16   C16  C15   119.29  3.000
 01P  H16   C16  C11   117.59  3.000
 01P  C15   C16  C11   123.12  3.000
 01P  H17B  C17  H17A  108.87  3.000
 01P  H17B  C17  H17   108.69  3.000
 01P  H17A  C17  H17   108.68  3.000
 01P  H17B  C17  O2    112.02  3.000
 01P  H17A  C17  O2    112.02  3.000
 01P  H17   C17  O2    106.45  3.000
 01P  C22   C18  C19   117.46  3.000
 01P  C22   C18  N2    115.34  3.000
 01P  C19   C18  N2    127.19  3.000
 01P  H19   C19  C20   119.75  3.000
 01P  H19   C19  C18   121.33  3.000
 01P  C20   C19  C18   118.92  3.000
 01P  C21   C20  C19   118.93  3.000
 01P  C21   C20  C7    118.99  3.000
 01P  C19   C20  C7    122.08  3.000
 01P  C20   C21  C10   119.60  3.000
 01P  C20   C21  N3    121.27  3.000
 01P  C10   C21  N3    119.13  3.000
 01P  H22   C22  C18   118.51  3.000
 01P  H22   C22  N3    116.78  3.000
 01P  C18   C22  N3    124.72  3.000
 01P  H23   C23  N4    116.08  3.000
 01P  H23   C23  C1    120.03  3.000
 01P  N4    C23  C1    123.88  3.000
 01P  N5    C24  N2    119.89  3.000
 01P  N5    C24  C1    121.27  3.000
 01P  N2    C24  C1    118.84  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
 01P  CONST_01  C4    N4   C23  C1      0.00   0.0  0
 01P  CONST_02  C4    N5   C24  C1      0.00   0.0  0
 01P  CONST_03  C9    C10  C21  N3    180.00   0.0  0
 01P  CONST_04  C7    C20  C21  N3    180.00   0.0  0
 01P  CONST_05  C19   C20  C21  N3      0.00   0.0  0
 01P  CONST_06  C19   C18  C22  N3      0.00   0.0  0
 01P  CONST_07  C24   N5   C4   N4      0.00   0.0  0
 01P  CONST_08  C24   C1   C23  N4      0.00   0.0  0
 01P  CONST_09  C23   N4   C4   N5      0.00   0.0  0
 01P  CONST_10  C23   C1   C24  N5      0.00   0.0  0
 01P  CONST_11  C10   C9   C8   C7      0.00   0.0  0
 01P  CONST_12  C18   C19  C20  C7    180.00   0.0  0
 01P  CONST_13  C10   C21  C20  C7      0.00   0.0  0
 01P  CONST_14  C19   C20  C7   C8    180.00   0.0  0
 01P  CONST_15  C21   C20  C7   C8      0.00   0.0  0
 01P  CONST_16  C21   C10  C9   C8      0.00   0.0  0
 01P  CONST_17  C20   C7   C8   C9      0.00   0.0  0
 01P  CONST_18  C20   C21  C10  C9      0.00   0.0  0
 01P  CONST_19  C22   N3   C21  C10   180.00   0.0  0
 01P  CONST_20  C19   C20  C21  C10   180.00   0.0  0
 01P  CONST_21  C14   C13  C12  C11     0.00   0.0  0
 01P  CONST_22  C14   C15  C16  C11     0.00   0.0  0
 01P  CONST_23  C15   C16  C11  C12     0.00   0.0  0
 01P  CONST_24  C15   C14  C13  C12     0.00   0.0  0
 01P  CONST_25  C16   C11  C12  C13     0.00   0.0  0
 01P  CONST_26  C16   C15  C14  C13     0.00   0.0  0
 01P  CONST_27  C21   C20  C19  C18     0.00   0.0  0
 01P  CONST_28  C21   N3   C22  C18     0.00   0.0  0
 01P  CONST_29  C22   C18  C19  C20     0.00   0.0  0
 01P  CONST_30  C22   N3   C21  C20     0.00   0.0  0
 01P  CONST_31  C13   C14  C15  N1    180.00   0.0  0
 01P  CONST_32  C11   C16  C15  N1    180.00   0.0  0
 01P  CONST_33  O2    C14  C15  N1      0.00   0.0  0
 01P  CONST_34  C20   C19  C18  N2    180.00   0.0  0
 01P  CONST_35  N3    C22  C18  N2    180.00   0.0  0
 01P  CONST_36  C23   C1   C24  N2    180.00   0.0  0
 01P  CONST_37  C4    N5   C24  N2    180.00   0.0  0
 01P  CONST_38  C12   C13  C14  O2    180.00   0.0  0
 01P  CONST_39  C16   C15  C14  O2    180.00   0.0  0
 01P  CONST_40  C23   N4   C4   N6    180.00   0.0  0
 01P  CONST_41  C24   N5   C4   N6    180.00   0.0  0
 01P  CONST_42  C16   C11  C12  N6    180.00   0.0  0
 01P  CONST_43  C14   C13  C12  N6    180.00   0.0  0
 01P  CONST_44  H16   C16  C15  N1      0.00   0.0  0
 01P  CONST_45  H10   C10  C21  N3      0.00   0.0  0
 01P  CONST_46  H23   C23  N4   C4    180.00   0.0  0
 01P  CONST_47  H1    C1   C23  N4    180.00   0.0  0
 01P  CONST_48  H1    C1   C24  N5    180.00   0.0  0
 01P  CONST_49  H9    C9   C8   C7    180.00   0.0  0
 01P  CONST_50  H19   C19  C20  C7      0.00   0.0  0
 01P  CONST_51  H10   C10  C9   C8    180.00   0.0  0
 01P  CONST_52  H7    C7   C8   C9    180.00   0.0  0
 01P  CONST_53  H8    C8   C9   C10   180.00   0.0  0
 01P  CONST_54  H13   C13  C12  C11   180.00   0.0  0
 01P  CONST_55  H16   C16  C11  C12   180.00   0.0  0
 01P  CONST_56  H11   C11  C12  C13   180.00   0.0  0
 01P  CONST_57  H16   C16  C15  C14   180.00   0.0  0
 01P  CONST_58  H13   C13  C14  C15   180.00   0.0  0
 01P  CONST_59  H11   C11  C16  C15   180.00   0.0  0
 01P  CONST_60  H22   C22  C18  C19   180.00   0.0  0
 01P  CONST_61  H7    C7   C20  C19     0.00   0.0  0
 01P  CONST_62  H8    C8   C7   C20   180.00   0.0  0
 01P  CONST_63  H10   C10  C21  C20   180.00   0.0  0
 01P  CONST_64  H22   C22  N3   C21   180.00   0.0  0
 01P  CONST_65  H9    C9   C10  C21   180.00   0.0  0
 01P  CONST_66  H7    C7   C20  C21   180.00   0.0  0
 01P  CONST_67  H19   C19  C20  C21   180.00   0.0  0
 01P  CONST_68  H19   C19  C18  C22   180.00   0.0  0
 01P  CONST_69  H23   C23  C1   C24   180.00   0.0  0
 01P  Var_01    O1    C2   C3   N1     56.70  30.0  1
 01P  Var_02    O1    C6   C5   N1    -57.88  30.0  1
 01P  Var_03    C5    C6   O1   C2     57.50  30.0  1
 01P  Var_04    C5    N1   C3   C2    -57.23  30.0  1
 01P  Var_05    C15   N1   C3   C2    168.28  30.0  1
 01P  Var_06    C6    C5   N1   C3     57.59  30.0  1
 01P  Var_07    C14   C15  N1   C3    -73.75  30.0  2
 01P  Var_08    C16   C15  N1   C3    108.34  30.0  2
 01P  Var_09    C6    O1   C2   C3    -56.88  30.0  1
 01P  Var_10    C14   C15  N1   C5    154.71  30.0  2
 01P  Var_11    C16   C15  N1   C5    -23.20  30.0  2
 01P  Var_12    C15   N1   C5   C6   -168.52  30.0  1
 01P  Var_13    C18   N2   C24  C1    179.46  30.0  2
 01P  Var_14    C11   C12  N6   C4      4.22  30.0  2
 01P  Var_15    C13   C12  N6   C4   -175.62  30.0  2
 01P  Var_16    C12   N6   C4   N4     -2.23  30.0  2
 01P  Var_17    C12   N6   C4   N5    177.73  30.0  2
 01P  Var_18    C18   N2   C24  N5     -0.42  30.0  2
 01P  Var_19    C24   N2   C18  C19     2.07  30.0  2
 01P  Var_20    C24   N2   C18  C22  -177.97  30.0  2
 01P  Var_21    H2    C2   C3   N1    -65.79  30.0  1
 01P  Var_22    H2A   C2   C3   N1    175.89  30.0  1
 01P  Var_23    H6    C6   C5   N1   -177.10  30.0  1
 01P  Var_24    H6A   C6   C5   N1     64.57  30.0  1
 01P  Var_25    H3    C3   C2   O1    -65.35  30.0  1
 01P  Var_26    H3A   C3   C2   O1    177.49  30.0  1
 01P  Var_27    H5    C5   C6   O1   -177.47  30.0  1
 01P  Var_28    H5A   C5   C6   O1     65.48  30.0  1
 01P  Var_29    H6    C6   O1   C2    178.18  30.0  1
 01P  Var_30    H6A   C6   O1   C2    -64.10  30.0  1
 01P  Var_31    H5    C5   N1   C3    176.63  30.0  1
 01P  Var_32    H5A   C5   N1   C3    -63.77  30.0  1
 01P  Var_33    H3    C3   N1   C5     64.05  30.0  1
 01P  Var_34    H3A   C3   N1   C5   -176.87  30.0  1
 01P  Var_35    H2    C2   O1   C6     64.86  30.0  1
 01P  Var_36    H2A   C2   O1   C6   -177.61  30.0  1
 01P  Var_37    H3    C3   N1   C15   -70.43  30.0  1
 01P  Var_38    H3A   C3   N1   C15    48.64  30.0  1
 01P  Var_39    H5    C5   N1   C15   -49.47  30.0  1
 01P  Var_40    H5A   C5   N1   C15    70.13  30.0  1
 01P  Var_41    C17   O2   C14  C13    -1.03  30.0  2
 01P  Var_42    C17   O2   C14  C15   179.48  30.0  2
 01P  Var_43    HN2   N2   C24  C1      0.58  30.0  2
 01P  Var_44    HN6   N6   C4   N4   -179.75  30.0  2
 01P  Var_45    HN6   N6   C4   N5      0.21  30.0  2
 01P  Var_46    HN2   N2   C24  N5   -179.30  30.0  2
 01P  Var_47    HN6   N6   C12  C11  -178.31  30.0  1
 01P  Var_48    HN6   N6   C12  C13     1.85  30.0  1
 01P  Var_49    HN2   N2   C18  C19  -179.05  30.0  2
 01P  Var_50    HN2   N2   C18  C22     0.91  30.0  2
 01P  Var_51    H17   C17  O2   C14  -179.42  30.0  3
 01P  Var_52    H17A  C17  O2   C14   -60.76  30.0  3
 01P  Var_53    H17B  C17  O2   C14    61.92  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
 01P  plan-1  C1   0.020
 01P  plan-1  N2   0.020
 01P  plan-1  C4   0.020
 01P  plan-1  N4   0.020
 01P  plan-1  N5   0.020
 01P  plan-1  N6   0.020
 01P  plan-1  C23  0.020
 01P  plan-1  C24  0.020
 01P  plan-1  H1   0.020
 01P  plan-1  H23  0.020
 01P  plan-2  N1   0.020
 01P  plan-2  O2   0.020
 01P  plan-2  N6   0.020
 01P  plan-2  C11  0.020
 01P  plan-2  C12  0.020
 01P  plan-2  C13  0.020
 01P  plan-2  C14  0.020
 01P  plan-2  C15  0.020
 01P  plan-2  C16  0.020
 01P  plan-2  H11  0.020
 01P  plan-2  H13  0.020
 01P  plan-2  H16  0.020
 01P  plan-3  N2   0.020
 01P  plan-3  N3   0.020
 01P  plan-3  C7   0.020
 01P  plan-3  C8   0.020
 01P  plan-3  C9   0.020
 01P  plan-3  C10  0.020
 01P  plan-3  C18  0.020
 01P  plan-3  C19  0.020
 01P  plan-3  C20  0.020
 01P  plan-3  C21  0.020
 01P  plan-3  C22  0.020
 01P  plan-3  H7   0.020
 01P  plan-3  H8   0.020
 01P  plan-3  H9   0.020
 01P  plan-3  H10  0.020
 01P  plan-3  H19  0.020
 01P  plan-3  H22  0.020

