# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:21:43 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
#
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
 45O  45O  6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine  ligand  43  19  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45O
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
 45O  N4   N  NH2   0  -0.818  -2.3255   1.8464   2.1672
 45O  C10  C  CR6   0   0.545  -2.1190   1.0638   1.1032
 45O  N2   N  N     0  -0.515  -3.1274   0.2980   0.6948
 45O  C9   C  CR6   0   0.644  -2.8611  -0.4776  -0.3557
 45O  N5   N  NT    0  -0.480  -3.8350  -1.2897  -0.8004
 45O  C12  C  CH3   0  -0.514  -5.1559  -1.2554  -0.2117
 45O  C11  C  CH3   0  -0.527  -3.7003  -2.0507  -2.0230
 45O  N1   N  N     0  -0.500  -1.6726  -0.5102  -0.9860
 45O  N3   N  N     0  -0.473  -0.9038   1.1139   0.5357
 45O  C8   C  CR6   0   0.346  -0.7529   0.2998  -0.4943
 45O  C7   C  CH2   0  -0.334   0.5721   0.3139  -1.2123
 45O  N    N  NT    0  -0.413   1.7076   0.3625  -0.3227
 45O  C4   C  CH2   0  -0.253   1.8117  -0.8551   0.4618
 45O  C3   C  CH1   0  -0.249   2.9597  -0.7945   1.4601
 45O  C5   C  CH3   0  -0.656   3.0501  -2.0878   2.2581
 45O  C2   C  CH2   0  -0.396   4.2623  -0.4875   0.7298
 45O  C1   C  CH1   0  -0.251   4.1360   0.7561  -0.1425
 45O  C6   C  CH3   0  -0.657   5.4005   1.0125  -0.9502
 45O  C    C  CH2   0  -0.249   2.9301   0.6196  -1.0629
 45O  H1   H  HNH2  0   0.400  -1.6146   2.4917   2.4618
 45O  H2   H  HNH2  0   0.399  -3.2359   1.9068   2.5874
 45O  H3   H  HCH3  0   0.234  -5.7770  -0.4656  -0.6435
 45O  H4   H  HCH3  0   0.240  -5.6448  -2.2099  -0.3982
 45O  H5   H  HCH3  0   0.254  -5.1022  -1.0996   0.8615
 45O  H6   H  HCH3  0   0.265  -2.6585  -2.1228  -2.3130
 45O  H7   H  HCH3  0   0.239  -4.0937  -3.0565  -1.8734
 45O  H8   H  HCH3  0   0.234  -4.2572  -1.5875  -2.8419
 45O  H9   H  HCH2  0   0.212   0.6012  -0.5534  -1.8902
 45O  H10  H  HCH2  0   0.261   0.5865   1.2065  -1.8481
 45O  H12  H  HCH2  0   0.236   0.8742  -1.0104   1.0022
 45O  H13  H  HCH2  0   0.178   1.9502  -1.7373  -0.1925
 45O  H14  H  HCH1  0   0.215   2.7550   0.0302   2.1533
 45O  H15  H  HCH3  0   0.214   3.2153  -2.9452   1.6014
 45O  H16  H  HCH3  0   0.228   3.8770  -2.0515   2.9687
 45O  H17  H  HCH3  0   0.226   2.1346  -2.2743   2.8227
 45O  H18  H  HCH2  0   0.226   5.0779  -0.3623   1.4487
 45O  H19  H  HCH2  0   0.199   4.5328  -1.3454   0.1002
 45O  H20  H  HCH1  0   0.215   3.9582   1.6159   0.5143
 45O  H21  H  HCH3  0   0.214   5.5915   0.1957  -1.6506
 45O  H22  H  HCH3  0   0.226   5.3254   1.9344  -1.5299
 45O  H23  H  HCH3  0   0.228   6.2727   1.1007  -0.3003
 45O  H24  H  HCH2  0   0.177   3.1324  -0.1835  -1.7973
 45O  H25  H  HCH2  0   0.230   2.8010   1.5417  -1.6381

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
 45O  N4   C10  single    1.337  0.020  1.337
 45O  C10  N3   aromatic  1.342  0.020  1.342
 45O  C10  N2   aromatic  1.330  0.020  1.330
 45O  N3   C8   aromatic  1.322  0.020  1.322
 45O  N2   C9   aromatic  1.333  0.020  1.333
 45O  C11  N5   single    1.446  0.020  1.446
 45O  C8   C7   single    1.507  0.020  1.507
 45O  C8   N1   aromatic  1.321  0.020  1.321
 45O  C9   N5   single    1.344  0.020  1.344
 45O  C9   N1   aromatic  1.346  0.020  1.346
 45O  C7   N    single    1.443  0.020  1.443
 45O  N5   C12  single    1.447  0.020  1.447
 45O  C4   N    single    1.452  0.020  1.452
 45O  C4   C3   single    1.523  0.020  1.523
 45O  N    C    single    1.452  0.020  1.452
 45O  C    C1   single    1.523  0.020  1.523
 45O  C5   C3   single    1.522  0.020  1.522
 45O  C3   C2   single    1.524  0.020  1.524
 45O  C2   C1   single    1.524  0.020  1.524
 45O  C1   C6   single    1.522  0.020  1.522
 45O  N4   H1   single    0.860  0.020  1.020
 45O  N4   H2   single    0.860  0.020  1.020
 45O  C12  H3   single    0.970  0.020  1.090
 45O  C12  H4   single    0.970  0.020  1.090
 45O  C12  H5   single    0.970  0.020  1.090
 45O  C11  H6   single    0.970  0.020  1.090
 45O  C11  H7   single    0.970  0.020  1.090
 45O  C11  H8   single    0.970  0.020  1.090
 45O  C7   H9   single    0.970  0.020  1.090
 45O  C7   H10  single    0.970  0.020  1.090
 45O  C4   H12  single    0.970  0.020  1.090
 45O  C4   H13  single    0.970  0.020  1.090
 45O  C3   H14  single    0.970  0.020  1.090
 45O  C5   H15  single    0.970  0.020  1.090
 45O  C5   H16  single    0.970  0.020  1.090
 45O  C5   H17  single    0.970  0.020  1.090
 45O  C2   H18  single    0.970  0.020  1.090
 45O  C2   H19  single    0.970  0.020  1.090
 45O  C1   H20  single    0.970  0.020  1.090
 45O  C6   H21  single    0.970  0.020  1.090
 45O  C6   H22  single    0.970  0.020  1.090
 45O  C6   H23  single    0.970  0.020  1.090
 45O  C    H24  single    0.970  0.020  1.090
 45O  C    H25  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
 45O  H2   N4   H1   118.70  3.000
 45O  H2   N4   C10  120.54  3.000
 45O  H1   N4   C10  120.02  3.000
 45O  N3   C10  N2   125.31  3.000
 45O  N2   C10  N4   117.66  3.000
 45O  N3   C10  N4   117.03  3.000
 45O  C9   N2   C10  115.18  3.000
 45O  N1   C9   N5   118.06  3.000
 45O  N1   C9   N2   124.05  3.000
 45O  N5   C9   N2   117.88  3.000
 45O  C11  N5   C12  116.20  3.000
 45O  C12  N5   C9   120.85  3.000
 45O  C11  N5   C9   122.02  3.000
 45O  H5   C12  H4   108.50  3.000
 45O  H5   C12  H3   108.34  3.000
 45O  H4   C12  H3   108.10  3.000
 45O  H5   C12  N5   111.13  3.000
 45O  H4   C12  N5   108.64  3.000
 45O  H3   C12  N5   112.03  3.000
 45O  H8   C11  H7   108.05  3.000
 45O  H8   C11  H6   108.50  3.000
 45O  H7   C11  H6   108.79  3.000
 45O  H8   C11  N5   111.27  3.000
 45O  H7   C11  N5   109.62  3.000
 45O  H6   C11  N5   110.53  3.000
 45O  C8   N1   C9   115.20  3.000
 45O  C8   N3   C10  114.20  3.000
 45O  C7   C8   N3   117.78  3.000
 45O  C7   C8   N1   116.14  3.000
 45O  N3   C8   N1   126.06  3.000
 45O  H10  C7   H9   106.50  3.000
 45O  H10  C7   N    108.65  3.000
 45O  H9   C7   N    112.66  3.000
 45O  H10  C7   C8   107.19  3.000
 45O  H9   C7   C8   108.01  3.000
 45O  N    C7   C8   113.47  3.000
 45O  C    N    C4   111.31  3.000
 45O  C    N    C7   110.74  3.000
 45O  C4   N    C7   111.17  3.000
 45O  H13  C4   H12  106.63  3.000
 45O  H13  C4   C3   108.96  3.000
 45O  H12  C4   C3   109.16  3.000
 45O  H13  C4   N    110.97  3.000
 45O  H12  C4   N    108.94  3.000
 45O  C3   C4   N    112.02  3.000
 45O  H14  C3   C2   108.12  3.000
 45O  H14  C3   C5   108.58  3.000
 45O  C2   C3   C5   111.80  3.000
 45O  H14  C3   C4   107.67  3.000
 45O  C2   C3   C4   109.76  3.000
 45O  C5   C3   C4   110.77  3.000
 45O  H17  C5   H16  107.73  3.000
 45O  H17  C5   H15  107.67  3.000
 45O  H16  C5   H15  107.64  3.000
 45O  H17  C5   C3   111.50  3.000
 45O  H16  C5   C3   110.99  3.000
 45O  H15  C5   C3   111.14  3.000
 45O  H19  C2   H18  106.41  3.000
 45O  H19  C2   C1   109.25  3.000
 45O  H18  C2   C1   110.14  3.000
 45O  H19  C2   C3   109.14  3.000
 45O  H18  C2   C3   110.19  3.000
 45O  C1   C2   C3   111.57  3.000
 45O  H20  C1   C    107.69  3.000
 45O  H20  C1   C6   108.69  3.000
 45O  C    C1   C6   110.62  3.000
 45O  H20  C1   C2   108.08  3.000
 45O  C6   C1   C2   111.86  3.000
 45O  C    C1   C2   109.77  3.000
 45O  H23  C6   H22  107.64  3.000
 45O  H23  C6   H21  107.61  3.000
 45O  H22  C6   H21  107.63  3.000
 45O  H23  C6   C1   111.20  3.000
 45O  H22  C6   C1   111.52  3.000
 45O  H21  C6   C1   111.06  3.000
 45O  H25  C    H24  106.51  3.000
 45O  H25  C    C1   109.60  3.000
 45O  H24  C    C1   108.74  3.000
 45O  H25  C    N    108.53  3.000
 45O  H24  C    N    111.32  3.000
 45O  C1   C    N    111.99  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
 45O  CONST_01  N1   C8   N3   C10     0.00   0.0  0
 45O  CONST_02  N1   C9   N2   C10     0.00   0.0  0
 45O  CONST_03  C8   N3   C10  N2      0.00   0.0  0
 45O  CONST_04  C8   N1   C9   N2      0.00   0.0  0
 45O  CONST_05  N3   C10  N2   C9      0.00   0.0  0
 45O  CONST_06  N3   C8   N1   C9      0.00   0.0  0
 45O  CONST_07  C8   N3   C10  N4    180.00   0.0  0
 45O  CONST_08  C9   N2   C10  N4    180.00   0.0  0
 45O  CONST_09  C7   C8   N3   C10   180.00   0.0  0
 45O  CONST_10  N5   C9   N2   C10   180.00   0.0  0
 45O  CONST_11  C7   C8   N1   C9    180.00   0.0  0
 45O  CONST_12  C8   N1   C9   N5    180.00   0.0  0
 45O  CONST_13  C11  N5   C9   N2    180.00   0.0  0
 45O  CONST_14  C12  N5   C9   N2      0.00   0.0  0
 45O  CONST_15  N1   C9   N5   C12   180.00   0.0  0
 45O  CONST_16  N1   C9   N5   C11     0.00   0.0  0
 45O  CONST_17  H1   N4   C10  N2    180.00   0.0  0
 45O  CONST_18  H2   N4   C10  N2      0.00   0.0  0
 45O  Var_01    C1   C    N    C4    -59.06  30.0  1
 45O  Var_02    C    N    C4   C3     59.08  30.0  1
 45O  Var_03    N    C7   C8   N1   -139.13  30.0  2
 45O  Var_04    C4   N    C7   C8     66.14  30.0  3
 45O  Var_05    H6   C11  N5   C9     18.30  30.0  3
 45O  Var_06    H3   C12  N5   C9     83.76  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
 45O  chir_01  C3  C4  C5  C2  negativ
 45O  chir_02  C1  C6  C2  C   positiv

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
 45O  plan-1  N4   0.020
 45O  plan-1  C10  0.020
 45O  plan-1  N2   0.020
 45O  plan-1  C9   0.020
 45O  plan-1  N5   0.020
 45O  plan-1  N1   0.020
 45O  plan-1  N3   0.020
 45O  plan-1  C8   0.020
 45O  plan-1  C7   0.020
 45O  plan-2  N4   0.020
 45O  plan-2  C10  0.020
 45O  plan-2  H1   0.020
 45O  plan-2  H2   0.020
 45O  plan-3  C9   0.020
 45O  plan-3  N5   0.020
 45O  plan-3  C12  0.020
 45O  plan-3  C11  0.020

