# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:23:12 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: 2-[[6-[[[2-(3-hydroxypropyl)-5-methyl-phenyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1
#
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
 TM3  TM3  2-[[6-[[[2-(3-hydroxypropyl)-5-methyl-phenyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol  ligand  83  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TM3
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
 TM3  C1    C  CH2   0  -0.189   10.0532   1.1522  -0.7778
 TM3  C2    C  CH2   0  -0.303    8.6869   1.6537  -1.2030
 TM3  N3    N  NT    0  -0.425    7.6583   1.1096  -0.3345
 TM3  C4    C  CH2   0  -0.310    7.9562   1.4633   1.0425
 TM3  C5    C  CH2   0  -0.185    9.3404   0.9727   1.4227
 TM3  O6    O  O2    0  -0.485   10.3335   1.4871   0.5636
 TM3  C13   C  CH2   0  -0.251    6.3390   1.5417  -0.7532
 TM3  C14   C  CH2   0  -0.503    5.2121   0.7838  -0.0671
 TM3  C15   C  CH2   0  -0.242    3.8622   1.1690  -0.6502
 TM3  N16   N  NH1   0  -0.722    2.8004   0.4734   0.0502
 TM3  C17   C  CR5   0   0.694    1.5464   0.5097  -0.4442
 TM3  N23   N  N     0  -0.532    1.1438   1.2435  -1.4538
 TM3  C24   C  CR56  0   0.142   -0.1962   0.9653  -1.5803
 TM3  C25   C  CR56  0   0.362   -0.5971   0.0277  -0.6103
 TM3  N26   N  NR5   0  -0.579    0.5426  -0.2369   0.1194
 TM3  C32   C  CR16  0  -0.346   -1.8907  -0.4490  -0.5176
 TM3  C33   C  CR6   0   0.044   -2.8226   0.0366  -1.4351
 TM3  C34   C  CR16  0  -0.316   -2.4365   0.9734  -2.3983
 TM3  C35   C  CR16  0  -0.337   -1.1322   1.4447  -2.4872
 TM3  C41   C  CH2   0  -0.421    0.6517  -1.0629   1.3039
 TM3  C42   C  CR6   0   0.167    1.3167  -2.3862   1.0241
 TM3  C45   C  CR6   0   0.294    0.5914  -3.5609   0.8244
 TM3  C46   C  CR16  0  -0.263    1.3022  -4.7269   0.5640
 TM3  C47   C  CR16  0  -0.330    2.6822  -4.6781   0.4990
 TM3  C48   C  CR6   0   0.240    3.3364  -3.4653   0.6921
 TM3  N49   N  N     0  -0.458    2.6427  -2.3640   0.9557
 TM3  O56   O  OH1   0  -0.622   -0.7497  -3.5116   0.8970
 TM3  C58   C  CH3   0  -0.721    4.8255  -3.3391   0.5930
 TM3  C60   C  CH2   0  -0.345   -4.2530  -0.4192  -1.3618
 TM3  N61   N  NH1   0  -0.684   -4.9162   0.2127  -0.2377
 TM3  C62   C  CR6   0   0.317   -6.2698   0.0573  -0.0224
 TM3  C66   C  CR16  0  -0.398   -6.9906  -0.9528  -0.6709
 TM3  C67   C  CR6   0   0.099   -8.3463  -1.1585  -0.4326
 TM3  C68   C  CR16  0  -0.327   -9.0010  -0.3269   0.4682
 TM3  C69   C  CR16  0  -0.305   -8.2938   0.6825   1.1099
 TM3  C70   C  CR6   0   0.070   -6.9420   0.8989   0.8892
 TM3  C77   C  CH3   0  -0.725   -9.0756  -2.2744  -1.1252
 TM3  C79   C  CH2   0  -0.555   -6.2312   2.0309   1.5793
 TM3  C80   C  CH2   0  -0.457   -6.0832   3.2730   0.6945
 TM3  C81   C  CH2   0  -0.138   -5.2962   4.3635   1.3936
 TM3  O82   O  OH1   0  -0.674   -5.2015   5.4835   0.5408
 TM3  H1    H  HCH2  0   0.199   10.1002   0.0628  -0.9187
 TM3  H1A   H  HCH2  0   0.236   10.8291   1.6045  -1.3975
 TM3  H2    H  HCH2  0   0.195    8.6830   2.7580  -1.1974
 TM3  H2A   H  HCH2  0   0.241    8.4991   1.3377  -2.2322
 TM3  H4    H  HCH2  0   0.195    7.8922   2.5546   1.2005
 TM3  H4A   H  HCH2  0   0.243    7.2341   0.9985   1.7163
 TM3  H5    H  HCH2  0   0.236    9.5848   1.2945   2.4360
 TM3  H5A   H  HCH2  0   0.199    9.3507  -0.1266   1.4049
 TM3  H13   H  HCH2  0   0.193    6.2018   2.6265  -0.5988
 TM3  H13A  H  HCH2  0   0.232    6.2640   1.3737  -1.8318
 TM3  H14   H  HCH2  0   0.232    5.3771  -0.2901  -0.1989
 TM3  H14A  H  HCH2  0   0.241    5.2072   0.9785   1.0085
 TM3  H15   H  HCH2  0   0.230    3.7110   2.2478  -0.5605
 TM3  H15A  H  HCH2  0   0.222    3.8423   0.9379  -1.7211
 TM3  HN16  H  HNH1  0   0.410    3.0580  -0.4002   0.5052
 TM3  H32   H  HCR6  0   0.257   -2.1749  -1.1840   0.2256
 TM3  H34   H  HCR6  0   0.243   -3.1781   1.3375  -3.0996
 TM3  H35   H  HCR6  0   0.245   -0.8538   2.1641  -3.2470
 TM3  H41   H  HCH2  0   0.294    1.2373  -0.5237   2.0511
 TM3  H41A  H  HCH2  0   0.295   -0.3466  -1.1875   1.7185
 TM3  H46   H  HCR6  0   0.290    0.7811  -5.6655   0.4126
 TM3  H47   H  HCR6  0   0.273    3.2471  -5.5781   0.2950
 TM3  HO56  H  HOH1  0   0.482   -1.1322  -4.3792   0.7227
 TM3  H58   H  HCH3  0   0.252    5.1152  -2.9331  -0.3786
 TM3  H58A  H  HCH3  0   0.249    5.2111  -2.6637   1.3559
 TM3  H58B  H  HCH3  0   0.250    5.3173  -4.3037   0.7058
 TM3  H60   H  HCH2  0   0.233   -4.7591  -0.1905  -2.3090
 TM3  H66   H  HCR6  0   0.257   -6.4898  -1.5993  -1.3811
 TM3  H68   H  HCR6  0   0.234  -10.0567  -0.4617   0.6707
 TM3  H69   H  HCR6  0   0.237   -8.8127   1.3291   1.8091
 TM3  H77   H  HCH3  0   0.244   -9.1352  -3.1597  -0.4884
 TM3  H77A  H  HCH3  0   0.241  -10.0977  -1.9896  -1.3750
 TM3  H77B  H  HCH3  0   0.240   -8.5745  -2.5709  -2.0462
 TM3  H79   H  HCH2  0   0.256   -6.7861   2.3061   2.4797
 TM3  H79A  H  HCH2  0   0.236   -5.2443   1.7083   1.9300
 TM3  H80   H  HCH2  0   0.220   -5.5866   3.0171  -0.2467
 TM3  H80A  H  HCH2  0   0.237   -7.0771   3.6431   0.4284
 TM3  H81   H  HCH2  0   0.191   -5.7950   4.6176   2.3388
 TM3  H81A  H  HCH2  0   0.191   -4.3032   3.9748   1.6581
 TM3  HO82  H  HOH1  0   0.453   -4.6771   6.1557   0.9846
 TM3  HO83  H  HNH1  0   0.377   -4.5449   1.1238  -0.0250
 TM3  HO84  H  HCH2  0   0.241   -4.2943  -1.5054  -1.2402

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
 TM3  C1   C2    single    1.516  0.020  1.516
 TM3  C1   O6    single    1.411  0.020  1.411
 TM3  C1   H1    single    0.970  0.020  1.090
 TM3  C1   H1A   single    0.970  0.020  1.090
 TM3  C2   N3    single    1.452  0.020  1.452
 TM3  C2   H2    single    0.970  0.020  1.090
 TM3  C2   H2A   single    0.970  0.020  1.090
 TM3  N3   C13   single    1.450  0.020  1.450
 TM3  N3   C4    single    1.453  0.020  1.453
 TM3  C5   C4    single    1.517  0.020  1.517
 TM3  C4   H4    single    0.970  0.020  1.090
 TM3  C4   H4A   single    0.970  0.020  1.090
 TM3  O6   C5    single    1.410  0.020  1.410
 TM3  C5   H5    single    0.970  0.020  1.090
 TM3  C5   H5A   single    0.970  0.020  1.090
 TM3  C13  C14   single    1.522  0.020  1.522
 TM3  C13  H13   single    0.970  0.020  1.090
 TM3  C13  H13A  single    0.970  0.020  1.090
 TM3  C14  C15   single    1.520  0.020  1.520
 TM3  C14  H14   single    0.970  0.020  1.090
 TM3  C14  H14A  single    0.970  0.020  1.090
 TM3  C15  N16   single    1.450  0.020  1.450
 TM3  C15  H15   single    0.970  0.020  1.090
 TM3  C15  H15A  single    0.970  0.020  1.090
 TM3  N16  C17   single    1.348  0.020  1.348
 TM3  N16  HN16  single    0.890  0.020  1.040
 TM3  C17  N26   aromatic  1.372  0.020  1.372
 TM3  C17  N23   aromatic  1.311  0.020  1.311
 TM3  N23  C24   aromatic  1.374  0.020  1.374
 TM3  C25  C24   aromatic  1.407  0.020  1.407
 TM3  C24  C35   aromatic  1.389  0.020  1.389
 TM3  N26  C25   aromatic  1.379  0.020  1.379
 TM3  C25  C32   aromatic  1.382  0.020  1.382
 TM3  C41  N26   single    1.448  0.020  1.448
 TM3  C32  C33   aromatic  1.395  0.020  1.395
 TM3  C32  H32   single    0.930  0.020  1.080
 TM3  C33  C34   aromatic  1.398  0.020  1.398
 TM3  C33  C60   single    1.503  0.020  1.503
 TM3  C35  C34   aromatic  1.390  0.020  1.390
 TM3  C34  H34   single    0.930  0.020  1.080
 TM3  C35  H35   single    0.930  0.020  1.080
 TM3  C41  C42   single    1.507  0.020  1.507
 TM3  C41  H41   single    0.970  0.020  1.090
 TM3  C41  H41A  single    0.970  0.020  1.090
 TM3  C45  C42   aromatic  1.395  0.020  1.395
 TM3  C42  N49   aromatic  1.328  0.020  1.328
 TM3  O56  C45   single    1.344  0.020  1.344
 TM3  C45  C46   aromatic  1.390  0.020  1.390
 TM3  C46  C47   aromatic  1.382  0.020  1.382
 TM3  C46  H46   single    0.930  0.020  1.080
 TM3  C47  C48   aromatic  1.391  0.020  1.391
 TM3  C47  H47   single    0.930  0.020  1.080
 TM3  N49  C48   aromatic  1.328  0.020  1.328
 TM3  C48  C58   single    1.498  0.020  1.498
 TM3  O56  HO56  single    0.850  0.020  0.980
 TM3  C58  H58   single    0.970  0.020  1.090
 TM3  C58  H58A  single    0.970  0.020  1.090
 TM3  C58  H58B  single    0.970  0.020  1.090
 TM3  N61  C60   single    1.450  0.020  1.450
 TM3  C60  H60   single    0.970  0.020  1.090
 TM3  N61  C62   single    1.379  0.020  1.379
 TM3  C70  C62   aromatic  1.411  0.020  1.411
 TM3  C62  C66   aromatic  1.400  0.020  1.400
 TM3  C66  C67   aromatic  1.392  0.020  1.392
 TM3  C66  H66   single    0.930  0.020  1.080
 TM3  C68  C67   aromatic  1.390  0.020  1.390
 TM3  C67  C77   single    1.502  0.020  1.502
 TM3  C69  C68   aromatic  1.390  0.020  1.390
 TM3  C68  H68   single    0.930  0.020  1.080
 TM3  C70  C69   aromatic  1.387  0.020  1.387
 TM3  C69  H69   single    0.930  0.020  1.080
 TM3  C79  C70   single    1.504  0.020  1.504
 TM3  C77  H77   single    0.970  0.020  1.090
 TM3  C77  H77A  single    0.970  0.020  1.090
 TM3  C77  H77B  single    0.970  0.020  1.090
 TM3  C80  C79   single    1.532  0.020  1.532
 TM3  C79  H79   single    0.970  0.020  1.090
 TM3  C79  H79A  single    0.970  0.020  1.090
 TM3  C80  C81   single    1.516  0.020  1.516
 TM3  C80  H80   single    0.970  0.020  1.090
 TM3  C80  H80A  single    0.970  0.020  1.090
 TM3  O82  C81   single    1.411  0.020  1.411
 TM3  C81  H81   single    0.970  0.020  1.090
 TM3  C81  H81A  single    0.970  0.020  1.090
 TM3  O82  HO82  single    0.850  0.020  0.980
 TM3  N61  HO83  single    0.890  0.020  1.040
 TM3  C60  HO84  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
 TM3  H1A   C1   H1    107.91  3.000
 TM3  H1A   C1   O6    107.48  3.000
 TM3  H1    C1   O6    110.39  3.000
 TM3  H1A   C1   C2    110.15  3.000
 TM3  H1    C1   C2    109.29  3.000
 TM3  O6    C1   C2    111.54  3.000
 TM3  H2A   C2   H2    107.06  3.000
 TM3  H2A   C2   N3    109.46  3.000
 TM3  H2    C2   N3    111.67  3.000
 TM3  H2A   C2   C1    108.86  3.000
 TM3  H2    C2   C1    109.42  3.000
 TM3  N3    C2   C1    110.28  3.000
 TM3  C13   N3   C4    112.82  3.000
 TM3  C4    N3   C2    109.30  3.000
 TM3  C13   N3   C2    111.11  3.000
 TM3  H4A   C4   H4    107.10  3.000
 TM3  H4A   C4   C5    108.14  3.000
 TM3  H4    C4   C5    109.67  3.000
 TM3  H4A   C4   N3    110.23  3.000
 TM3  H4    C4   N3    111.36  3.000
 TM3  C5    C4   N3    110.24  3.000
 TM3  H5A   C5   H5    107.93  3.000
 TM3  H5A   C5   O6    110.38  3.000
 TM3  H5    C5   O6    107.49  3.000
 TM3  H5A   C5   C4    109.14  3.000
 TM3  H5    C5   C4    109.98  3.000
 TM3  O6    C5   C4    111.83  3.000
 TM3  C5    O6   C1    110.65  3.000
 TM3  H13A  C13  H13   106.27  3.000
 TM3  H13A  C13  C14   108.50  3.000
 TM3  H13   C13  C14   109.53  3.000
 TM3  H13A  C13  N3    107.53  3.000
 TM3  H13   C13  N3    111.44  3.000
 TM3  C14   C13  N3    113.28  3.000
 TM3  H14A  C14  H14   107.09  3.000
 TM3  H14A  C14  C15   109.17  3.000
 TM3  H14   C14  C15   109.65  3.000
 TM3  H14A  C14  C13   111.00  3.000
 TM3  H14   C14  C13   108.83  3.000
 TM3  C15   C14  C13   111.01  3.000
 TM3  H15A  C15  H15   106.61  3.000
 TM3  H15A  C15  N16   110.96  3.000
 TM3  H15   C15  N16   109.42  3.000
 TM3  H15A  C15  C14   109.73  3.000
 TM3  H15   C15  C14   109.97  3.000
 TM3  N16   C15  C14   110.09  3.000
 TM3  HN16  N16  C17   114.98  3.000
 TM3  HN16  N16  C15   116.25  3.000
 TM3  C17   N16  C15   119.41  3.000
 TM3  N26   C17  N23   113.34  3.000
 TM3  N23   C17  N16   125.65  3.000
 TM3  N26   C17  N16   121.00  3.000
 TM3  C24   N23  C17   104.88  3.000
 TM3  C35   C24  C25   119.21  3.000
 TM3  C35   C24  N23   130.34  3.000
 TM3  C25   C24  N23   110.44  3.000
 TM3  C32   C25  N26   132.23  3.000
 TM3  C32   C25  C24   122.87  3.000
 TM3  N26   C25  C24   104.89  3.000
 TM3  C41   N26  C25   127.20  3.000
 TM3  C41   N26  C17   126.24  3.000
 TM3  C25   N26  C17   106.44  3.000
 TM3  H32   C32  C33   120.81  3.000
 TM3  H32   C32  C25   121.72  3.000
 TM3  C33   C32  C25   117.47  3.000
 TM3  C60   C33  C34   119.97  3.000
 TM3  C60   C33  C32   119.88  3.000
 TM3  C34   C33  C32   120.12  3.000
 TM3  H34   C34  C35   119.14  3.000
 TM3  H34   C34  C33   118.82  3.000
 TM3  C35   C34  C33   122.04  3.000
 TM3  H35   C35  C34   120.77  3.000
 TM3  H35   C35  C24   120.95  3.000
 TM3  C34   C35  C24   118.28  3.000
 TM3  H41A  C41  H41   106.73  3.000
 TM3  H41A  C41  C42   112.03  3.000
 TM3  H41   C41  C42   108.91  3.000
 TM3  H41A  C41  N26   107.92  3.000
 TM3  H41   C41  N26   108.57  3.000
 TM3  C42   C41  N26   112.47  3.000
 TM3  N49   C42  C45   121.72  3.000
 TM3  N49   C42  C41   115.81  3.000
 TM3  C45   C42  C41   122.45  3.000
 TM3  O56   C45  C46   123.44  3.000
 TM3  C46   C45  C42   117.86  3.000
 TM3  O56   C45  C42   118.70  3.000
 TM3  H46   C46  C47   120.25  3.000
 TM3  H46   C46  C45   120.43  3.000
 TM3  C47   C46  C45   119.31  3.000
 TM3  H47   C47  C48   120.38  3.000
 TM3  H47   C47  C46   120.05  3.000
 TM3  C48   C47  C46   119.57  3.000
 TM3  C58   C48  N49   117.56  3.000
 TM3  C58   C48  C47   122.12  3.000
 TM3  N49   C48  C47   120.32  3.000
 TM3  C48   N49  C42   121.19  3.000
 TM3  HO56  O56  C45   110.68  3.000
 TM3  H58B  C58  H58A  108.47  3.000
 TM3  H58B  C58  H58   107.56  3.000
 TM3  H58A  C58  H58   107.37  3.000
 TM3  H58B  C58  C48   111.58  3.000
 TM3  H58A  C58  C48   110.97  3.000
 TM3  H58   C58  C48   110.73  3.000
 TM3  HO84  C60  H60   106.58  3.000
 TM3  HO84  C60  N61   109.23  3.000
 TM3  H60   C60  N61   111.55  3.000
 TM3  HO84  C60  C33   110.03  3.000
 TM3  H60   C60  C33   109.48  3.000
 TM3  N61   C60  C33   109.93  3.000
 TM3  HO83  N61  C62   115.53  3.000
 TM3  HO83  N61  C60   112.93  3.000
 TM3  C62   N61  C60   121.38  3.000
 TM3  C70   C62  C66   118.96  3.000
 TM3  C66   C62  N61   120.94  3.000
 TM3  C70   C62  N61   120.07  3.000
 TM3  H66   C66  C67   118.32  3.000
 TM3  H66   C66  C62   119.75  3.000
 TM3  C67   C66  C62   121.92  3.000
 TM3  C77   C67  C68   120.97  3.000
 TM3  C77   C67  C66   120.24  3.000
 TM3  C68   C67  C66   118.78  3.000
 TM3  H68   C68  C69   120.00  3.000
 TM3  H68   C68  C67   120.38  3.000
 TM3  C69   C68  C67   119.62  3.000
 TM3  H69   C69  C70   118.42  3.000
 TM3  H69   C69  C68   119.16  3.000
 TM3  C70   C69  C68   122.42  3.000
 TM3  C79   C70  C69   120.34  3.000
 TM3  C79   C70  C62   121.34  3.000
 TM3  C69   C70  C62   118.30  3.000
 TM3  H77B  C77  H77A  107.98  3.000
 TM3  H77B  C77  H77   107.30  3.000
 TM3  H77A  C77  H77   107.11  3.000
 TM3  H77B  C77  C67   111.63  3.000
 TM3  H77A  C77  C67   111.51  3.000
 TM3  H77   C77  C67   111.09  3.000
 TM3  H79A  C79  H79   105.53  3.000
 TM3  H79A  C79  C80   109.66  3.000
 TM3  H79   C79  C80   108.70  3.000
 TM3  H79A  C79  C70   110.53  3.000
 TM3  H79   C79  C70   109.12  3.000
 TM3  C80   C79  C70   113.00  3.000
 TM3  H80A  C80  H80   106.39  3.000
 TM3  H80A  C80  C81   109.93  3.000
 TM3  H80   C80  C81   109.23  3.000
 TM3  H80A  C80  C79   109.10  3.000
 TM3  H80   C80  C79   110.54  3.000
 TM3  C81   C80  C79   111.53  3.000
 TM3  H81A  C81  H81   106.57  3.000
 TM3  H81A  C81  O82   111.45  3.000
 TM3  H81   C81  O82   111.53  3.000
 TM3  H81A  C81  C80   109.01  3.000
 TM3  H81   C81  C80   109.11  3.000
 TM3  O82   C81  C80   109.09  3.000
 TM3  HO82  O82  C81   108.22  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
 TM3  CONST_01  C24  C25  N26  C17     0.00   0.0  0
 TM3  CONST_02  C32  C25  N26  C17   180.00   0.0  0
 TM3  CONST_03  C25  C24  N23  C17     0.00   0.0  0
 TM3  CONST_04  C35  C24  N23  C17   180.00   0.0  0
 TM3  CONST_05  C25  N26  C17  N23     0.00   0.0  0
 TM3  CONST_06  N26  C25  C24  N23     0.00   0.0  0
 TM3  CONST_07  C32  C25  C24  N23   180.00   0.0  0
 TM3  CONST_08  C34  C35  C24  N23   180.00   0.0  0
 TM3  CONST_09  N26  C17  N23  C24     0.00   0.0  0
 TM3  CONST_10  C33  C32  C25  C24     0.00   0.0  0
 TM3  CONST_11  C33  C34  C35  C24     0.00   0.0  0
 TM3  CONST_12  C34  C35  C24  C25     0.00   0.0  0
 TM3  CONST_13  C34  C33  C32  C25     0.00   0.0  0
 TM3  CONST_14  C35  C24  C25  N26   180.00   0.0  0
 TM3  CONST_15  C33  C32  C25  N26   180.00   0.0  0
 TM3  CONST_16  C35  C24  C25  C32     0.00   0.0  0
 TM3  CONST_17  C35  C34  C33  C32     0.00   0.0  0
 TM3  CONST_18  C47  C46  C45  C42     0.00   0.0  0
 TM3  CONST_19  C47  C48  N49  C42     0.00   0.0  0
 TM3  CONST_20  C48  N49  C42  C45     0.00   0.0  0
 TM3  CONST_21  C48  C47  C46  C45     0.00   0.0  0
 TM3  CONST_22  N49  C42  C45  C46     0.00   0.0  0
 TM3  CONST_23  N49  C48  C47  C46     0.00   0.0  0
 TM3  CONST_24  C68  C69  C70  C62     0.00   0.0  0
 TM3  CONST_25  C68  C67  C66  C62     0.00   0.0  0
 TM3  CONST_26  C69  C70  C62  C66     0.00   0.0  0
 TM3  CONST_27  C69  C68  C67  C66     0.00   0.0  0
 TM3  CONST_28  C70  C62  C66  C67     0.00   0.0  0
 TM3  CONST_29  C70  C69  C68  C67     0.00   0.0  0
 TM3  CONST_30  C25  N26  C17  N16   180.00   0.0  0
 TM3  CONST_31  C24  N23  C17  N16   180.00   0.0  0
 TM3  CONST_32  C41  N26  C17  N23   180.00   0.0  0
 TM3  CONST_33  C41  N26  C25  C24   180.00   0.0  0
 TM3  CONST_34  C60  C33  C32  C25   180.00   0.0  0
 TM3  CONST_35  C41  N26  C25  C32     0.00   0.0  0
 TM3  CONST_36  C60  C33  C34  C35   180.00   0.0  0
 TM3  CONST_37  C46  C45  C42  C41   180.00   0.0  0
 TM3  CONST_38  C48  N49  C42  C41   180.00   0.0  0
 TM3  CONST_39  C58  C48  N49  C42   180.00   0.0  0
 TM3  CONST_40  C58  C48  C47  C46   180.00   0.0  0
 TM3  CONST_41  O56  C45  C46  C47   180.00   0.0  0
 TM3  CONST_42  O56  C45  C42  N49   180.00   0.0  0
 TM3  CONST_43  C69  C70  C62  N61   180.00   0.0  0
 TM3  CONST_44  C67  C66  C62  N61   180.00   0.0  0
 TM3  CONST_45  C77  C67  C66  C62   180.00   0.0  0
 TM3  CONST_46  C79  C70  C62  C66   180.00   0.0  0
 TM3  CONST_47  C79  C70  C69  C68   180.00   0.0  0
 TM3  CONST_48  C77  C67  C68  C69   180.00   0.0  0
 TM3  CONST_49  H35  C35  C24  N23     0.00   0.0  0
 TM3  CONST_50  H32  C32  C25  C24   180.00   0.0  0
 TM3  CONST_51  H34  C34  C35  C24   180.00   0.0  0
 TM3  CONST_52  H46  C46  C45  C42   180.00   0.0  0
 TM3  CONST_53  H47  C47  C46  C45   180.00   0.0  0
 TM3  CONST_54  H69  C69  C70  C62   180.00   0.0  0
 TM3  CONST_55  H68  C68  C67  C66   180.00   0.0  0
 TM3  CONST_56  H66  C66  C67  C68   180.00   0.0  0
 TM3  CONST_57  N26  C17  N16  C15   180.00   0.0  0
 TM3  CONST_58  N23  C17  N16  C15     0.00   0.0  0
 TM3  CONST_59  C70  C62  N61  C60   180.00   0.0  0
 TM3  Var_01    C4   N3   C2   C1     56.81  30.0  1
 TM3  Var_02    C4   C5   O6   C1    -56.93  30.0  1
 TM3  Var_03    C5   C4   N3   C2    -56.43  30.0  1
 TM3  Var_04    O6   C1   C2   N3    -57.69  30.0  1
 TM3  Var_05    O6   C5   C4   N3     57.11  30.0  1
 TM3  Var_06    C42  C41  N26  C17   -78.61  30.0  2
 TM3  Var_07    C45  C42  C41  N26   -98.77  30.0  2
 TM3  Var_08    C14  C13  N3   C2    168.16  30.0  3
 TM3  Var_09    N61  C60  C33  C32    74.16  30.0  2
 TM3  Var_10    C62  N61  C60  C33   173.95  30.0  3
 TM3  Var_11    C80  C79  C70  C62    79.83  30.0  2
 TM3  Var_12    H58  C58  C48  C47    99.97  30.0  2
 TM3  Var_13    H77  C77  C67  C66    96.53  30.0  2
 TM3  Var_14    C15  C14  C13  N3   -173.84  30.0  3
 TM3  Var_15    C17  N16  C15  C14  -169.59  30.0  3
 TM3  Var_16    C81  C80  C79  C70  -176.83  30.0  1
 TM3  Var_17    N16  C15  C14  C13  -177.89  30.0  3
 TM3  Var_18    O82  C81  C80  C79  -179.48  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
 TM3  plan-1  C41   0.020
 TM3  plan-1  C42   0.020
 TM3  plan-1  C45   0.020
 TM3  plan-1  C46   0.020
 TM3  plan-1  C47   0.020
 TM3  plan-1  C48   0.020
 TM3  plan-1  N49   0.020
 TM3  plan-1  O56   0.020
 TM3  plan-1  C58   0.020
 TM3  plan-1  H46   0.020
 TM3  plan-1  H47   0.020
 TM3  plan-2  N61   0.020
 TM3  plan-2  C62   0.020
 TM3  plan-2  C66   0.020
 TM3  plan-2  C67   0.020
 TM3  plan-2  C68   0.020
 TM3  plan-2  C69   0.020
 TM3  plan-2  C70   0.020
 TM3  plan-2  C77   0.020
 TM3  plan-2  C79   0.020
 TM3  plan-2  H66   0.020
 TM3  plan-2  H68   0.020
 TM3  plan-2  H69   0.020
 TM3  plan-3  N16   0.020
 TM3  plan-3  C17   0.020
 TM3  plan-3  N23   0.020
 TM3  plan-3  C24   0.020
 TM3  plan-3  C25   0.020
 TM3  plan-3  N26   0.020
 TM3  plan-3  C32   0.020
 TM3  plan-3  C33   0.020
 TM3  plan-3  C34   0.020
 TM3  plan-3  C35   0.020
 TM3  plan-3  C41   0.020
 TM3  plan-3  C60   0.020
 TM3  plan-3  H32   0.020
 TM3  plan-3  H34   0.020
 TM3  plan-3  H35   0.020
 TM3  plan-4  C15   0.020
 TM3  plan-4  N16   0.020
 TM3  plan-4  C17   0.020
 TM3  plan-4  HN16  0.020
 TM3  plan-5  C60   0.020
 TM3  plan-5  N61   0.020
 TM3  plan-5  C62   0.020
 TM3  plan-5  HO83  0.020

