# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:40:23 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
#
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
 9M3  9M3  N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide  ligand  77  42  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9M3
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
 9M3  C5   C  CR16  0  -0.266    3.1667   4.7234  -0.4668
 9M3  C6   C  CR16  0  -0.272    4.0962   3.7017  -0.5609
 9M3  C2   C  CR6   0   0.048    2.3856   2.0717   0.0263
 9M3  C4   C  CR16  0  -0.276    1.8526   4.4330  -0.1464
 9M3  O43  O  O     0  -0.460    6.3340   2.3008   0.7630
 9M3  C31  C  C     0   0.542    5.8818   1.3376   0.1680
 9M3  C32  C  CR6   0  -0.066    6.6700   0.0761   0.0271
 9M3  C37  C  CR16  0  -0.250    7.9460   0.0452   0.5911
 9M3  C36  C  CR16  0  -0.297    8.7266  -1.0919   0.5179
 9M3  C35  C  CR6   0   0.198    8.2735  -2.2534  -0.1143
 9M3  C38  C  CT    0  -0.177    9.1654  -3.4866  -0.1639
 9M3  C42  C  CH3   0  -0.667    8.4890  -4.6679  -0.8590
 9M3  C41  C  CH3   0  -0.631   10.4537  -3.1447  -0.9251
 9M3  C39  C  CH3   0  -0.631    9.5177  -3.9119   1.2686
 9M3  C34  C  CR16  0  -0.318    7.0010  -2.2137  -0.6777
 9M3  C33  C  CR16  0  -0.272    6.2139  -1.0727  -0.6118
 9M3  C7   C  CR6   0   0.314    3.7115   2.3907  -0.3022
 9M3  C1   C  CH3   0  -0.763    2.0444   0.6489   0.3705
 9M3  C3   C  CR6   0   0.009    1.4525   3.1160   0.0683
 9M3  C13  C  CR6   0   0.311    0.0116   2.8804   0.3266
 9M3  N8   N  N     0  -0.475   -0.5846   3.7032   1.1748
 9M3  N12  N  N     0  -0.482   -0.5773   1.9006  -0.3380
 9M3  C11  C  CR6   0   0.616   -1.8838   1.7517  -0.0756
 9M3  N10  N  N     0  -0.506   -2.5854   2.5005   0.7538
 9M3  C9   C  CR6   0   0.587   -1.8932   3.4758   1.3522
 9M3  N14  N  NH2   0  -0.813   -2.5510   4.2734   2.1902
 9M3  N24  N  NH1   0  -0.767   -2.4712   0.7359  -0.7546
 9M3  C16  C  CR6   0   0.364   -3.7760   0.2601  -0.7562
 9M3  C21  C  CR16  0  -0.299   -4.8030   0.7303   0.0655
 9M3  C20  C  CR16  0  -0.249   -6.0626   0.1569  -0.0109
 9M3  C19  C  CR6   0  -0.088   -6.3450  -0.8723  -0.9017
 9M3  C18  C  CR16  0  -0.261   -5.3246  -1.3184  -1.7384
 9M3  C17  C  CR16  0  -0.345   -4.0585  -0.7762  -1.6550
 9M3  C22  C  C     0   0.518   -7.7264  -1.4056  -1.0822
 9M3  O29  O  O     0  -0.488   -8.1962  -1.4927  -2.2104
 9M3  N23  N  NT    0  -0.463   -8.4275  -1.7246   0.0289
 9M3  C28  C  CH2   0  -0.333   -9.8340  -2.0801  -0.0576
 9M3  C27  C  CH2   0  -0.183  -10.0341  -3.5424   0.2991
 9M3  O26  O  O2    0  -0.482   -9.4989  -3.8346   1.5719
 9M3  C25  C  CH2   0  -0.174   -8.1251  -3.5290   1.6312
 9M3  C24  C  CH2   0  -0.337   -7.8496  -2.0644   1.3196
 9M3  H1   H  HCR6  0   0.262    3.4676   5.7444  -0.6591
 9M3  H2   H  HCR6  0   0.268    5.1143   3.9254  -0.8433
 9M3  H3   H  HCR6  0   0.256    1.1209   5.2271  -0.0857
 9M3  H4   H  HCR6  0   0.258    8.3311   0.9215   1.0942
 9M3  H5   H  HCR6  0   0.253    9.7108  -1.0684   0.9694
 9M3  H6   H  HCH3  0   0.232    8.2326  -4.4466  -1.8964
 9M3  H7   H  HCH3  0   0.240    9.1671  -5.5226  -0.8675
 9M3  H8   H  HCH3  0   0.232    7.5787  -4.9771  -0.3423
 9M3  H9   H  HCH3  0   0.230   11.0022  -2.3252  -0.4578
 9M3  H10  H  HCH3  0   0.230   11.1159  -4.0123  -0.9478
 9M3  H11  H  HCH3  0   0.231   10.2407  -2.8584  -1.9564
 9M3  H12  H  HCH3  0   0.231    8.6212  -4.1740   1.8333
 9M3  H13  H  HCH3  0   0.230   10.1681  -4.7887   1.2500
 9M3  H14  H  HCH3  0   0.230   10.0411  -3.1268   1.8151
 9M3  H15  H  HCR6  0   0.261    6.5942  -3.0793  -1.1806
 9M3  H16  H  HCR6  0   0.244    5.2385  -1.1223  -1.0800
 9M3  H17  H  HNH1  0   0.419    4.3083   0.4891  -0.8085
 9M3  H18  H  HCH3  0   0.253    1.9707   0.0202  -0.5202
 9M3  H19  H  HCH3  0   0.247    2.8143   0.2169   1.0113
 9M3  H20  H  HCH3  0   0.265    1.0977   0.5661   0.8937
 9M3  H21  H  HNH2  0   0.407   -2.0744   5.0253   2.6561
 9M3  H22  H  HNH2  0   0.408   -3.5336   4.1438   2.3555
 9M3  H23  H  HNH1  0   0.413   -1.8345   0.2603  -1.3775
 9M3  H24  H  HCR6  0   0.293   -4.6286   1.5376   0.7568
 9M3  H25  H  HCR6  0   0.269   -6.8399   0.5455   0.6359
 9M3  H26  H  HCR6  0   0.263   -5.5115  -2.1062  -2.4567
 9M3  H27  H  HCR6  0   0.274   -3.2754  -1.1532  -2.3018
 9M3  H28  H  HCH2  0   0.253  -10.3900  -1.4489   0.6427
 9M3  H29  H  HCH2  0   0.269  -10.2094  -1.8811  -1.0580
 9M3  H30  H  HCH2  0   0.244  -11.0993  -3.7755   0.3310
 9M3  H31  H  HCH2  0   0.210   -9.5703  -4.1746  -0.4712
 9M3  H32  H  HCH2  0   0.246   -7.7802  -3.7579   2.6403
 9M3  H33  H  HCH2  0   0.208   -7.5588  -4.1568   0.9284
 9M3  H34  H  HCH2  0   0.277   -6.7744  -1.9043   1.3192
 9M3  H35  H  HCH2  0   0.251   -8.2840  -1.4246   2.0937
 9M3  N30  N  NH1   0  -0.776    4.6445   1.3407  -0.3915

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
 9M3  C25  O26  single    1.409  0.020  1.409
 9M3  C25  C24  single    1.522  0.020  1.522
 9M3  O26  C27  single    1.411  0.020  1.411
 9M3  C27  C28  single    1.518  0.020  1.518
 9M3  C24  N23  single    1.454  0.020  1.454
 9M3  C28  N23  single    1.453  0.020  1.453
 9M3  N23  C22  single    1.352  0.020  1.352
 9M3  C22  O29  double    1.225  0.020  1.225
 9M3  C22  C19  single    1.492  0.020  1.492
 9M3  C19  C20  aromatic  1.390  0.020  1.390
 9M3  C19  C18  aromatic  1.393  0.020  1.393
 9M3  C41  C38  single    1.535  0.020  1.535
 9M3  C20  C21  aromatic  1.386  0.020  1.386
 9M3  C18  C17  aromatic  1.380  0.020  1.380
 9M3  C42  C38  single    1.528  0.020  1.528
 9M3  C34  C33  aromatic  1.388  0.020  1.388
 9M3  C34  C35  aromatic  1.392  0.020  1.392
 9M3  C33  C32  aromatic  1.391  0.020  1.391
 9M3  C21  C16  aromatic  1.397  0.020  1.397
 9M3  C17  C16  aromatic  1.401  0.020  1.401
 9M3  C38  C35  single    1.523  0.020  1.523
 9M3  C38  C39  single    1.535  0.020  1.535
 9M3  C16  N24  single    1.389  0.020  1.389
 9M3  C35  C36  aromatic  1.398  0.020  1.398
 9M3  N30  C7   single    1.407  0.020  1.407
 9M3  N30  C31  single    1.358  0.020  1.358
 9M3  C6   C7   aromatic  1.391  0.020  1.391
 9M3  C6   C5   aromatic  1.384  0.020  1.384
 9M3  C7   C2   aromatic  1.403  0.020  1.403
 9M3  C5   C4   aromatic  1.383  0.020  1.383
 9M3  N24  C11  single    1.356  0.020  1.356
 9M3  C32  C31  single    1.494  0.020  1.494
 9M3  C32  C37  aromatic  1.395  0.020  1.395
 9M3  N12  C11  aromatic  1.341  0.020  1.341
 9M3  N12  C13  aromatic  1.322  0.020  1.322
 9M3  C2   C1   single    1.503  0.020  1.503
 9M3  C2   C3   aromatic  1.401  0.020  1.401
 9M3  C4   C3   aromatic  1.393  0.020  1.393
 9M3  C3   C13  single    1.483  0.020  1.483
 9M3  C11  N10  aromatic  1.319  0.020  1.319
 9M3  C31  O43  double    1.219  0.020  1.219
 9M3  C36  C37  aromatic  1.381  0.020  1.381
 9M3  C13  N8   aromatic  1.324  0.020  1.324
 9M3  N10  C9   aromatic  1.337  0.020  1.337
 9M3  N8   C9   aromatic  1.340  0.020  1.340
 9M3  C9   N14  single    1.331  0.020  1.331
 9M3  C5   H1   single    0.930  0.020  1.080
 9M3  C6   H2   single    0.930  0.020  1.080
 9M3  C4   H3   single    0.930  0.020  1.080
 9M3  C37  H4   single    0.930  0.020  1.080
 9M3  C36  H5   single    0.930  0.020  1.080
 9M3  C42  H6   single    0.970  0.020  1.090
 9M3  C42  H7   single    0.970  0.020  1.090
 9M3  C42  H8   single    0.970  0.020  1.090
 9M3  C41  H9   single    0.970  0.020  1.090
 9M3  C41  H10  single    0.970  0.020  1.090
 9M3  C41  H11  single    0.970  0.020  1.090
 9M3  C39  H12  single    0.970  0.020  1.090
 9M3  C39  H13  single    0.970  0.020  1.090
 9M3  C39  H14  single    0.970  0.020  1.090
 9M3  C34  H15  single    0.930  0.020  1.080
 9M3  C33  H16  single    0.930  0.020  1.080
 9M3  N30  H17  single    0.860  0.020  1.020
 9M3  C1   H18  single    0.970  0.020  1.090
 9M3  C1   H19  single    0.970  0.020  1.090
 9M3  C1   H20  single    0.970  0.020  1.090
 9M3  N14  H21  single    0.860  0.020  1.020
 9M3  N14  H22  single    0.860  0.020  1.020
 9M3  N24  H23  single    0.860  0.020  1.020
 9M3  C21  H24  single    0.930  0.020  1.080
 9M3  C20  H25  single    0.930  0.020  1.080
 9M3  C18  H26  single    0.930  0.020  1.080
 9M3  C17  H27  single    0.930  0.020  1.080
 9M3  C28  H28  single    0.970  0.020  1.090
 9M3  C28  H29  single    0.970  0.020  1.090
 9M3  C27  H30  single    0.970  0.020  1.090
 9M3  C27  H31  single    0.970  0.020  1.090
 9M3  C25  H32  single    0.970  0.020  1.090
 9M3  C25  H33  single    0.970  0.020  1.090
 9M3  C24  H34  single    0.970  0.020  1.090
 9M3  C24  H35  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
 9M3  H1   C5   C4   120.24  3.000
 9M3  H1   C5   C6   119.85  3.000
 9M3  C4   C5   C6   119.90  3.000
 9M3  H2   C6   C7   120.31  3.000
 9M3  H2   C6   C5   119.85  3.000
 9M3  C7   C6   C5   119.83  3.000
 9M3  C3   C2   C1   123.20  3.000
 9M3  C3   C2   C7   117.84  3.000
 9M3  C1   C2   C7   118.91  3.000
 9M3  H3   C4   C3   119.42  3.000
 9M3  H3   C4   C5   120.10  3.000
 9M3  C3   C4   C5   120.46  3.000
 9M3  N30  C31  C32  116.34  3.000
 9M3  C32  C31  O43  121.16  3.000
 9M3  N30  C31  O43  122.50  3.000
 9M3  C33  C32  C37  117.84  3.000
 9M3  C37  C32  C31  117.58  3.000
 9M3  C33  C32  C31  124.57  3.000
 9M3  H4   C37  C36  119.37  3.000
 9M3  H4   C37  C32  119.72  3.000
 9M3  C36  C37  C32  120.90  3.000
 9M3  H5   C36  C35  120.07  3.000
 9M3  H5   C36  C37  118.27  3.000
 9M3  C35  C36  C37  121.66  3.000
 9M3  C34  C35  C38  123.05  3.000
 9M3  C38  C35  C36  119.85  3.000
 9M3  C34  C35  C36  117.10  3.000
 9M3  C39  C38  C41  109.38  3.000
 9M3  C39  C38  C42  108.17  3.000
 9M3  C41  C38  C42  108.54  3.000
 9M3  C39  C38  C35  109.17  3.000
 9M3  C42  C38  C35  112.43  3.000
 9M3  C41  C38  C35  109.11  3.000
 9M3  H8   C42  H7   107.47  3.000
 9M3  H8   C42  H6   108.15  3.000
 9M3  H7   C42  H6   107.30  3.000
 9M3  H8   C42  C38  111.89  3.000
 9M3  H7   C42  C38  109.51  3.000
 9M3  H6   C42  C38  112.31  3.000
 9M3  H11  C41  H10  107.89  3.000
 9M3  H11  C41  H9   107.80  3.000
 9M3  H10  C41  H9   107.51  3.000
 9M3  H11  C41  C38  111.30  3.000
 9M3  H10  C41  C38  110.03  3.000
 9M3  H9   C41  C38  112.13  3.000
 9M3  H14  C39  H13  107.50  3.000
 9M3  H14  C39  H12  107.93  3.000
 9M3  H13  C39  H12  107.77  3.000
 9M3  H14  C39  C38  112.24  3.000
 9M3  H13  C39  C38  110.08  3.000
 9M3  H12  C39  C38  111.15  3.000
 9M3  H15  C34  C33  117.85  3.000
 9M3  H15  C34  C35  120.63  3.000
 9M3  C33  C34  C35  121.51  3.000
 9M3  H16  C33  C34  116.91  3.000
 9M3  H16  C33  C32  122.11  3.000
 9M3  C34  C33  C32  120.98  3.000
 9M3  N30  C7   C2   118.15  3.000
 9M3  C2   C7   C6   121.29  3.000
 9M3  N30  C7   C6   120.54  3.000
 9M3  H20  C1   H19  107.60  3.000
 9M3  H20  C1   H18  106.88  3.000
 9M3  H19  C1   H18  107.37  3.000
 9M3  H20  C1   C2   112.38  3.000
 9M3  H19  C1   C2   110.44  3.000
 9M3  H18  C1   C2   111.92  3.000
 9M3  C13  C3   C4   117.14  3.000
 9M3  C13  C3   C2   122.28  3.000
 9M3  C4   C3   C2   120.58  3.000
 9M3  N12  C13  N8   125.60  3.000
 9M3  N8   C13  C3   116.78  3.000
 9M3  N12  C13  C3   117.58  3.000
 9M3  C9   N8   C13  114.79  3.000
 9M3  C11  N12  C13  114.70  3.000
 9M3  N24  C11  N10  120.64  3.000
 9M3  N10  C11  N12  125.32  3.000
 9M3  N24  C11  N12  114.04  3.000
 9M3  C9   N10  C11  114.83  3.000
 9M3  N14  C9   N10  117.58  3.000
 9M3  N14  C9   N8   117.67  3.000
 9M3  N10  C9   N8   124.75  3.000
 9M3  H22  N14  H21  118.95  3.000
 9M3  H22  N14  C9   120.64  3.000
 9M3  H21  N14  C9   120.40  3.000
 9M3  H23  N24  C16  115.49  3.000
 9M3  H23  N24  C11  112.87  3.000
 9M3  C16  N24  C11  131.63  3.000
 9M3  C17  C16  C21  118.58  3.000
 9M3  C17  C16  N24  116.34  3.000
 9M3  C21  C16  N24  125.08  3.000
 9M3  H24  C21  C20  119.51  3.000
 9M3  H24  C21  C16  120.72  3.000
 9M3  C20  C21  C16  119.77  3.000
 9M3  H25  C20  C19  120.16  3.000
 9M3  H25  C20  C21  118.08  3.000
 9M3  C19  C20  C21  121.75  3.000
 9M3  C22  C19  C18  119.42  3.000
 9M3  C18  C19  C20  118.24  3.000
 9M3  C22  C19  C20  122.03  3.000
 9M3  H26  C18  C17  118.99  3.000
 9M3  H26  C18  C19  120.34  3.000
 9M3  C17  C18  C19  120.67  3.000
 9M3  H27  C17  C18  119.37  3.000
 9M3  H27  C17  C16  119.66  3.000
 9M3  C18  C17  C16  120.97  3.000
 9M3  N23  C22  O29  122.76  3.000
 9M3  O29  C22  C19  119.47  3.000
 9M3  N23  C22  C19  117.72  3.000
 9M3  C24  N23  C28  112.35  3.000
 9M3  C28  N23  C22  120.71  3.000
 9M3  C24  N23  C22  125.34  3.000
 9M3  H29  C28  H28  107.94  3.000
 9M3  H29  C28  C27  110.31  3.000
 9M3  H28  C28  C27  109.76  3.000
 9M3  H29  C28  N23  110.13  3.000
 9M3  H28  C28  N23  108.20  3.000
 9M3  C27  C28  N23  110.43  3.000
 9M3  H31  C27  H30  108.03  3.000
 9M3  H31  C27  O26  110.67  3.000
 9M3  H30  C27  O26  107.44  3.000
 9M3  H31  C27  C28  109.49  3.000
 9M3  H30  C27  C28  109.95  3.000
 9M3  O26  C27  C28  111.18  3.000
 9M3  C25  O26  C27  111.28  3.000
 9M3  H33  C25  H32  107.98  3.000
 9M3  H33  C25  C24  108.98  3.000
 9M3  H32  C25  C24  109.51  3.000
 9M3  H33  C25  O26  110.58  3.000
 9M3  H32  C25  O26  107.56  3.000
 9M3  C24  C25  O26  112.12  3.000
 9M3  H35  C24  H34  107.86  3.000
 9M3  H35  C24  C25  110.24  3.000
 9M3  H34  C24  C25  108.71  3.000
 9M3  H35  C24  N23  109.48  3.000
 9M3  H34  C24  N23  110.99  3.000
 9M3  C25  C24  N23  109.55  3.000
 9M3  H17  N30  C7   115.87  3.000
 9M3  H17  N30  C31  118.25  3.000
 9M3  C7   N30  C31  125.42  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
 9M3  CONST_01  C2   C7   C6   C5     0.00   0.0  0
 9M3  CONST_02  C2   C3   C4   C5     0.00   0.0  0
 9M3  CONST_03  C13  C3   C4   C5   180.00   0.0  0
 9M3  CONST_04  C3   C2   C7   C6     0.00   0.0  0
 9M3  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 9M3  CONST_08  C7   C6   C5   C4     0.00   0.0  0
 9M3  CONST_09  C7   C2   C3   C4     0.00   0.0  0
 9M3  CONST_12  C35  C34  C33  C32    0.00   0.0  0
 9M3  CONST_13  C35  C36  C37  C32    0.00   0.0  0
 9M3  CONST_14  C34  C33  C32  C37    0.00   0.0  0
 9M3  CONST_15  C34  C35  C36  C37    0.00   0.0  0
 9M3  CONST_16  C33  C34  C35  C36    0.00   0.0  0
 9M3  CONST_17  C33  C32  C37  C36    0.00   0.0  0
 9M3  CONST_18  C13  C3   C2   C7   180.00   0.0  0
 9M3  CONST_19  C11  N12  C13  C3   180.00   0.0  0
 9M3  CONST_20  C9   N8   C13  C3   180.00   0.0  0
 9M3  CONST_21  N10  C11  N12  C13    0.00   0.0  0
 9M3  CONST_22  N10  C9   N8   C13    0.00   0.0  0
 9M3  CONST_23  C11  N12  C13  N8     0.00   0.0  0
 9M3  CONST_24  C11  N10  C9   N8     0.00   0.0  0
 9M3  CONST_25  C9   N10  C11  N12    0.00   0.0  0
 9M3  CONST_26  C9   N8   C13  N12    0.00   0.0  0
 9M3  CONST_27  C19  C20  C21  C16    0.00   0.0  0
 9M3  CONST_28  C19  C18  C17  C16    0.00   0.0  0
 9M3  CONST_29  C18  C19  C20  C21    0.00   0.0  0
 9M3  CONST_30  C18  C17  C16  C21    0.00   0.0  0
 9M3  CONST_31  C17  C18  C19  C20    0.00   0.0  0
 9M3  CONST_32  C17  C16  C21  C20    0.00   0.0  0
 9M3  CONST_33  N30  C7   C6   C5   180.00   0.0  0
 9M3  CONST_34  C1   C2   C7   C6   180.00   0.0  0
 9M3  CONST_35  C1   C2   C3   C4   180.00   0.0  0
 9M3  CONST_36  C34  C33  C32  C31  180.00   0.0  0
 9M3  CONST_37  C36  C37  C32  C31  180.00   0.0  0
 9M3  CONST_38  C38  C35  C36  C37  180.00   0.0  0
 9M3  CONST_39  C33  C34  C35  C38  180.00   0.0  0
 9M3  CONST_40  C3   C2   C7   N30  180.00   0.0  0
 9M3  CONST_41  C13  C3   C2   C1     0.00   0.0  0
 9M3  CONST_42  N24  C11  N12  C13  180.00   0.0  0
 9M3  CONST_43  N14  C9   N8   C13  180.00   0.0  0
 9M3  CONST_44  N14  C9   N10  C11  180.00   0.0  0
 9M3  CONST_45  N24  C11  N10  C9   180.00   0.0  0
 9M3  CONST_46  C20  C21  C16  N24  180.00   0.0  0
 9M3  CONST_47  C18  C17  C16  N24  180.00   0.0  0
 9M3  CONST_48  C22  C19  C20  C21  180.00   0.0  0
 9M3  CONST_49  C22  C19  C18  C17  180.00   0.0  0
 9M3  CONST_51  C28  N23  C22  C19  180.00   0.0  0
 9M3  CONST_52  H3   C4   C5   C6   180.00   0.0  0
 9M3  CONST_53  H2   C6   C7   C2   180.00   0.0  0
 9M3  CONST_54  H15  C34  C33  C32  180.00   0.0  0
 9M3  CONST_55  H5   C36  C37  C32  180.00   0.0  0
 9M3  CONST_56  H16  C33  C32  C37  180.00   0.0  0
 9M3  CONST_57  H4   C37  C36  C35  180.00   0.0  0
 9M3  CONST_58  H1   C5   C6   C7   180.00   0.0  0
 9M3  CONST_59  H25  C20  C21  C16  180.00   0.0  0
 9M3  CONST_60  H26  C18  C17  C16  180.00   0.0  0
 9M3  CONST_61  H27  C17  C16  C21  180.00   0.0  0
 9M3  CONST_62  H24  C21  C20  C19  180.00   0.0  0
 9M3  CONST_63  C7   N30  C31  C32  180.00   0.0  0
 9M3  CONST_65  C28  N23  C22  O29    0.00   0.0  0
 9M3  CONST_69  H21  N14  C9   N8     0.00   0.0  0
 9M3  CONST_70  H22  N14  C9   N8   180.00   0.0  0
 9M3  CONST_71  C7   N30  C31  O43    0.00   0.0  0
 9M3  Var_01    O26  C25  C24  N23  -55.05  30.0  1
 9M3  Var_02    O26  C27  C28  N23   55.40  30.0  1
 9M3  Var_03    C25  C24  N23  C28   52.93  30.0  1
 9M3  Var_04    C24  C25  O26  C27   58.44  30.0  1
 9M3  Var_05    C24  N23  C28  C27  -53.63  30.0  1
 9M3  Var_06    C16  N24  C11  N12  179.54  30.0  2
 9M3  Var_07    C21  C16  N24  C11   -4.03  30.0  3
 9M3  Var_08    N23  C22  C19  C20  -48.91  30.0  2
 9M3  Var_09    C33  C32  C31  O43  178.63  30.0  2
 9M3  Var_10    C41  C38  C35  C36  -61.12  30.0  3
 9M3  Var_11    H18  C1   C2   C7   -77.43  30.0  2
 9M3  Var_12    H9   C41  C38  C35   58.97  30.0  3
 9M3  Var_13    H6   C42  C38  C35   60.91  30.0  3
 9M3  Var_14    H12  C39  C38  C35   61.38  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
 9M3  plan-1  C5   0.020
 9M3  plan-1  C6   0.020
 9M3  plan-1  C2   0.020
 9M3  plan-1  C4   0.020
 9M3  plan-1  C7   0.020
 9M3  plan-1  C1   0.020
 9M3  plan-1  C3   0.020
 9M3  plan-1  C13  0.020
 9M3  plan-1  H1   0.020
 9M3  plan-1  H2   0.020
 9M3  plan-1  H3   0.020
 9M3  plan-1  N30  0.020
 9M3  plan-2  C31  0.020
 9M3  plan-2  C32  0.020
 9M3  plan-2  C37  0.020
 9M3  plan-2  C36  0.020
 9M3  plan-2  C35  0.020
 9M3  plan-2  C38  0.020
 9M3  plan-2  C34  0.020
 9M3  plan-2  C33  0.020
 9M3  plan-2  H4   0.020
 9M3  plan-2  H5   0.020
 9M3  plan-2  H15  0.020
 9M3  plan-2  H16  0.020
 9M3  plan-3  C3   0.020
 9M3  plan-3  C13  0.020
 9M3  plan-3  N8   0.020
 9M3  plan-3  N12  0.020
 9M3  plan-3  C11  0.020
 9M3  plan-3  N10  0.020
 9M3  plan-3  C9   0.020
 9M3  plan-3  N14  0.020
 9M3  plan-3  N24  0.020
 9M3  plan-4  N24  0.020
 9M3  plan-4  C16  0.020
 9M3  plan-4  C21  0.020
 9M3  plan-4  C20  0.020
 9M3  plan-4  C19  0.020
 9M3  plan-4  C18  0.020
 9M3  plan-4  C17  0.020
 9M3  plan-4  C22  0.020
 9M3  plan-4  H24  0.020
 9M3  plan-4  H25  0.020
 9M3  plan-4  H26  0.020
 9M3  plan-4  H27  0.020
 9M3  plan-5  O43  0.020
 9M3  plan-5  C31  0.020
 9M3  plan-5  C32  0.020
 9M3  plan-5  C7   0.020
 9M3  plan-5  H17  0.020
 9M3  plan-5  N30  0.020
 9M3  plan-6  C19  0.020
 9M3  plan-6  C22  0.020
 9M3  plan-6  O29  0.020
 9M3  plan-6  N23  0.020
 9M3  plan-6  C28  0.020
 9M3  plan-6  C24  0.020
 9M3  plan-7  C9   0.020
 9M3  plan-7  N14  0.020
 9M3  plan-7  H21  0.020
 9M3  plan-7  H22  0.020

