# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:32:23 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1nc(nc(n1)N(Cc2ccc(Cl)cc2)C3CCCCC3)N4CCOCC4
#
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
 V65  V65  4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide  ligand  57  30  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V65
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
 V65  C1    C   C     0   0.455  -2.9545  -2.7018   1.6074
 V65  N2    N   NH2   0  -0.798  -4.1282  -2.3829   2.1560
 V65  C4    C   CR6   0   0.289  -2.3890  -1.6226   0.6962
 V65  N5    N   N     0  -0.463  -1.2152  -1.8773   0.1726
 V65  C6    C   CR6   0   0.669  -0.7335  -0.8967  -0.6139
 V65  N10   N   NT    0  -0.497   0.4747  -1.0787  -1.1717
 V65  C14   C   CH1   0  -0.058   1.3339  -2.2315  -0.8795
 V65  C15   C   CH2   0  -0.430   0.7953  -3.5581  -1.4124
 V65  C16   C   CH2   0  -0.439   1.8586  -4.6452  -1.2677
 V65  C17   C   CH2   0  -0.429   2.3297  -4.7724   0.1780
 V65  C18   C   CH2   0  -0.439   2.8254  -3.4347   0.7202
 V65  C19   C   CH2   0  -0.432   1.7613  -2.3482   0.5829
 V65  C12   C   CH2   0  -0.440   1.0758  -0.0402  -1.9947
 V65  C22   C   CR6   0   0.149   2.1018   0.7615  -1.2335
 V65  C23   C   CR16  0  -0.315   3.4556   0.6357  -1.5195
 V65  C24   C   CR16  0  -0.197   4.4130   1.3432  -0.8037
 V65  C25   C   CR6   0  -0.054   4.0005   2.1872   0.2124
 V65  CL    CL  CL    0  -0.132   5.1821   3.0776   1.1178
 V65  C26   C   CR16  0  -0.196   2.6547   2.3367   0.5176
 V65  C27   C   CR16  0  -0.299   1.7154   1.6231  -0.2079
 V65  N7    N   N     0  -0.539  -1.3878   0.2350  -0.8687
 V65  C8    C   CR6   0   0.673  -2.5775   0.3765  -0.2931
 V65  N29   N   NT    0  -0.506  -3.2713   1.5000  -0.5328
 V65  C30   C   CH2   0  -0.327  -4.5787   1.7691   0.0356
 V65  C31   C   CH2   0  -0.183  -4.5802   3.1525   0.6639
 V65  O32   O   O2    0  -0.483  -4.1774   4.1441  -0.2546
 V65  C33   C   CH2   0  -0.182  -2.8841   3.8861  -0.7541
 V65  C34   C   CH2   0  -0.330  -2.8087   2.5333  -1.4403
 V65  N9    N   N     0  -0.527  -3.1251  -0.5425   0.5233
 V65  OXT   O   O     0  -0.457  -2.3537  -3.7451   1.7917
 V65  H21N  H   HNH2  0   0.415  -4.5573  -1.4947   1.9554
 V65  H22N  H   HNH2  0   0.407  -4.5900  -3.0160   2.7873
 V65  H14   H   HCH1  0   0.239   2.2495  -2.0236  -1.4434
 V65  H121  H   HCH2  0   0.277   1.5482  -0.5209  -2.8535
 V65  H122  H   HCH2  0   0.290   0.2926   0.6078  -2.3805
 V65  H151  H   HCH2  0   0.239  -0.0998  -3.8419  -0.8566
 V65  H152  H   HCH2  0   0.227   0.5090  -3.4444  -2.4613
 V65  H191  H   HCH2  0   0.229   2.1519  -1.3869   0.9273
 V65  H192  H   HCH2  0   0.238   0.8983  -2.5969   1.2022
 V65  H161  H   HCH2  0   0.230   1.4620  -5.5996  -1.6217
 V65  H162  H   HCH2  0   0.210   2.7139  -4.4082  -1.9101
 V65  H171  H   HCH2  0   0.211   1.4992  -5.1280   0.7975
 V65  H172  H   HCH2  0   0.227   3.1183  -5.5251   0.2534
 V65  H181  H   HCH2  0   0.230   3.1174  -3.5352   1.7681
 V65  H182  H   HCH2  0   0.210   3.7271  -3.1325   0.1757
 V65  H23   H   HCR6  0   0.263   3.7793  -0.0240  -2.3160
 V65  H27   H   HCR6  0   0.263   0.6657   1.7444   0.0285
 V65  H24   H   HCR6  0   0.279   5.4629   1.2332  -1.0389
 V65  H26   H   HCR6  0   0.278   2.3416   3.0026   1.3103
 V65  H301  H   HCH2  0   0.244  -5.3357   1.7131  -0.7543
 V65  H302  H   HCH2  0   0.279  -4.8214   1.0230   0.7868
 V65  H341  H   HCH2  0   0.282  -1.7878   2.3264  -1.7490
 V65  H342  H   HCH2  0   0.245  -3.4404   2.5344  -2.3358
 V65  H311  H   HCH2  0   0.245  -5.5877   3.4048   0.9969
 V65  H312  H   HCH2  0   0.208  -3.9213   3.1503   1.5438
 V65  H331  H   HCH2  0   0.245  -2.6464   4.6739  -1.4701
 V65  H332  H   HCH2  0   0.206  -2.1420   3.9273   0.0557

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
 V65  C1   N2    single    1.334  0.020  1.334
 V65  C1   C4    single    1.521  0.020  1.521
 V65  C1   OXT   double    1.218  0.020  1.218
 V65  C4   N5    aromatic  1.310  0.020  1.310
 V65  C4   N9    aromatic  1.319  0.020  1.319
 V65  N5   C6    aromatic  1.346  0.020  1.346
 V65  C6   N10   single    1.343  0.020  1.343
 V65  C6   N7    aromatic  1.332  0.020  1.332
 V65  N10  C14   single    1.467  0.020  1.467
 V65  N10  C12   single    1.455  0.020  1.455
 V65  C14  C15   single    1.528  0.020  1.528
 V65  C14  C19   single    1.528  0.020  1.528
 V65  C15  C16   single    1.528  0.020  1.528
 V65  C16  C17   single    1.526  0.020  1.526
 V65  C17  C18   single    1.526  0.020  1.526
 V65  C18  C19   single    1.527  0.020  1.527
 V65  C12  C22   single    1.508  0.020  1.508
 V65  C22  C23   aromatic  1.389  0.020  1.389
 V65  C22  C27   aromatic  1.394  0.020  1.394
 V65  C23  C24   aromatic  1.389  0.020  1.389
 V65  C24  C25   aromatic  1.384  0.020  1.384
 V65  C25  CL    single    1.735  0.020  1.735
 V65  C25  C26   aromatic  1.388  0.020  1.388
 V65  C26  C27   aromatic  1.385  0.020  1.385
 V65  N7   C8    aromatic  1.329  0.020  1.329
 V65  C8   N29   single    1.342  0.020  1.342
 V65  C8   N9    aromatic  1.346  0.020  1.346
 V65  N29  C30   single    1.451  0.020  1.451
 V65  N29  C34   single    1.451  0.020  1.451
 V65  C30  C31   single    1.519  0.020  1.519
 V65  C31  O32   single    1.410  0.020  1.410
 V65  O32  C33   single    1.410  0.020  1.410
 V65  C33  C34   single    1.519  0.020  1.519
 V65  N2   H21N  single    0.860  0.020  1.020
 V65  N2   H22N  single    0.860  0.020  1.020
 V65  C14  H14   single    0.970  0.020  1.090
 V65  C12  H121  single    0.970  0.020  1.090
 V65  C12  H122  single    0.970  0.020  1.090
 V65  C15  H151  single    0.970  0.020  1.090
 V65  C15  H152  single    0.970  0.020  1.090
 V65  C19  H191  single    0.970  0.020  1.090
 V65  C19  H192  single    0.970  0.020  1.090
 V65  C16  H161  single    0.970  0.020  1.090
 V65  C16  H162  single    0.970  0.020  1.090
 V65  C17  H171  single    0.970  0.020  1.090
 V65  C17  H172  single    0.970  0.020  1.090
 V65  C18  H181  single    0.970  0.020  1.090
 V65  C18  H182  single    0.970  0.020  1.090
 V65  C23  H23   single    0.930  0.020  1.080
 V65  C27  H27   single    0.930  0.020  1.080
 V65  C24  H24   single    0.930  0.020  1.080
 V65  C26  H26   single    0.930  0.020  1.080
 V65  C30  H301  single    0.970  0.020  1.090
 V65  C30  H302  single    0.970  0.020  1.090
 V65  C34  H341  single    0.970  0.020  1.090
 V65  C34  H342  single    0.970  0.020  1.090
 V65  C31  H311  single    0.970  0.020  1.090
 V65  C31  H312  single    0.970  0.020  1.090
 V65  C33  H331  single    0.970  0.020  1.090
 V65  C33  H332  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
 V65  OXT   C1   C4    120.99  3.000
 V65  OXT   C1   N2    125.20  3.000
 V65  C4    C1   N2    113.81  3.000
 V65  H22N  N2   H21N  118.98  3.000
 V65  H22N  N2   C1    120.75  3.000
 V65  H21N  N2   C1    120.26  3.000
 V65  N9    C4   N5    127.38  3.000
 V65  N9    C4   C1    116.88  3.000
 V65  N5    C4   C1    115.75  3.000
 V65  C6    N5   C4    114.35  3.000
 V65  N7    C6   N10   118.53  3.000
 V65  N7    C6   N5    123.71  3.000
 V65  N10   C6   N5    117.76  3.000
 V65  C12   N10  C14   115.56  3.000
 V65  C12   N10  C6    120.65  3.000
 V65  C14   N10  C6    123.41  3.000
 V65  H14   C14  C19   105.87  3.000
 V65  H14   C14  C15   106.26  3.000
 V65  C19   C14  C15   111.48  3.000
 V65  H14   C14  N10   103.76  3.000
 V65  C19   C14  N10   114.48  3.000
 V65  C15   C14  N10   113.98  3.000
 V65  H152  C15  H151  107.51  3.000
 V65  H152  C15  C16   110.31  3.000
 V65  H151  C15  C16   109.73  3.000
 V65  H152  C15  C14   109.67  3.000
 V65  H151  C15  C14   109.72  3.000
 V65  C16   C15  C14   109.85  3.000
 V65  H162  C16  H161  106.40  3.000
 V65  H162  C16  C17   109.42  3.000
 V65  H161  C16  C17   110.26  3.000
 V65  H162  C16  C15   109.51  3.000
 V65  H161  C16  C15   109.78  3.000
 V65  C17   C16  C15   111.34  3.000
 V65  H172  C17  H171  106.53  3.000
 V65  H172  C17  C18   110.17  3.000
 V65  H171  C17  C18   109.26  3.000
 V65  H172  C17  C16   110.22  3.000
 V65  H171  C17  C16   109.20  3.000
 V65  C18   C17  C16   111.33  3.000
 V65  H182  C18  H181  106.38  3.000
 V65  H182  C18  C19   109.42  3.000
 V65  H181  C18  C19   109.75  3.000
 V65  H182  C18  C17   109.42  3.000
 V65  H181  C18  C17   110.30  3.000
 V65  C19   C18  C17   111.43  3.000
 V65  H192  C19  H191  107.71  3.000
 V65  H192  C19  C18   109.75  3.000
 V65  H191  C19  C18   110.39  3.000
 V65  H192  C19  C14   109.84  3.000
 V65  H191  C19  C14   109.53  3.000
 V65  C18   C19  C14   109.59  3.000
 V65  H122  C12  H121  107.16  3.000
 V65  H122  C12  C22   110.63  3.000
 V65  H121  C12  C22   109.67  3.000
 V65  H122  C12  N10   109.18  3.000
 V65  H121  C12  N10   108.03  3.000
 V65  C22   C12  N10   112.02  3.000
 V65  C27   C22  C23   118.52  3.000
 V65  C27   C22  C12   120.75  3.000
 V65  C23   C22  C12   120.72  3.000
 V65  H23   C23  C24   118.88  3.000
 V65  H23   C23  C22   119.83  3.000
 V65  C24   C23  C22   121.29  3.000
 V65  H24   C24  C25   120.74  3.000
 V65  H24   C24  C23   120.34  3.000
 V65  C25   C24  C23   118.92  3.000
 V65  C26   C25  CL    119.37  3.000
 V65  C26   C25  C24   121.08  3.000
 V65  CL    C25  C24   119.56  3.000
 V65  H26   C26  C27   120.32  3.000
 V65  H26   C26  C25   120.54  3.000
 V65  C27   C26  C25   119.14  3.000
 V65  H27   C27  C26   119.04  3.000
 V65  H27   C27  C22   119.91  3.000
 V65  C26   C27  C22   121.05  3.000
 V65  C8    N7   C6    116.57  3.000
 V65  N9    C8   N29   118.02  3.000
 V65  N9    C8   N7    123.66  3.000
 V65  N29   C8   N7    118.32  3.000
 V65  C34   N29  C30   113.59  3.000
 V65  C34   N29  C8    122.89  3.000
 V65  C30   N29  C8    123.45  3.000
 V65  H302  C30  H301  108.00  3.000
 V65  H302  C30  C31   109.82  3.000
 V65  H301  C30  C31   110.12  3.000
 V65  H302  C30  N29   110.18  3.000
 V65  H301  C30  N29   109.32  3.000
 V65  C31   C30  N29   109.38  3.000
 V65  H312  C31  H311  108.04  3.000
 V65  H312  C31  O32   110.58  3.000
 V65  H311  C31  O32   107.46  3.000
 V65  H312  C31  C30   109.18  3.000
 V65  H311  C31  C30   109.74  3.000
 V65  O32   C31  C30   111.75  3.000
 V65  C33   O32  C31   111.34  3.000
 V65  H332  C33  H331  108.02  3.000
 V65  H332  C33  C34   109.44  3.000
 V65  H331  C33  C34   109.62  3.000
 V65  H332  C33  O32   110.57  3.000
 V65  H331  C33  O32   107.47  3.000
 V65  C34   C33  O32   111.63  3.000
 V65  H342  C34  H341  108.04  3.000
 V65  H342  C34  C33   109.86  3.000
 V65  H341  C34  C33   110.16  3.000
 V65  H342  C34  N29   109.14  3.000
 V65  H341  C34  N29   109.98  3.000
 V65  C33   C34  N29   109.63  3.000
 V65  C8    N9   C4    114.32  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
 V65  CONST_01  N7    C6   N5   C4      0.00   0.0  0
 V65  CONST_02  N7    C8   N9   C4      0.00   0.0  0
 V65  CONST_03  C8    N9   C4   N5      0.00   0.0  0
 V65  CONST_04  C8    N7   C6   N5      0.00   0.0  0
 V65  CONST_05  N9    C4   N5   C6      0.00   0.0  0
 V65  CONST_06  N9    C8   N7   C6      0.00   0.0  0
 V65  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 V65  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 V65  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 V65  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 V65  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 V65  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 V65  CONST_13  N29   C8   N9   C4    180.00   0.0  0
 V65  CONST_14  N29   C8   N7   C6    180.00   0.0  0
 V65  CONST_15  C6    N5   C4   C1    180.00   0.0  0
 V65  CONST_16  C8    N9   C4   C1    180.00   0.0  0
 V65  CONST_17  N10   C6   N5   C4    180.00   0.0  0
 V65  CONST_18  C8    N7   C6   N10   180.00   0.0  0
 V65  CONST_19  C24   C23  C22  C12   180.00   0.0  0
 V65  CONST_20  C26   C27  C22  C12   180.00   0.0  0
 V65  CONST_21  CL    C25  C24  C23   180.00   0.0  0
 V65  CONST_22  C27   C26  C25  CL    180.00   0.0  0
 V65  CONST_23  C14   N10  C6   N5      0.00   0.0  0
 V65  CONST_24  N7    C6   N10  C14   180.00   0.0  0
 V65  CONST_25  H24   C24  C23  C22   180.00   0.0  0
 V65  CONST_26  H26   C26  C27  C22   180.00   0.0  0
 V65  CONST_27  H27   C27  C22  C23   180.00   0.0  0
 V65  CONST_28  H23   C23  C24  C25   180.00   0.0  0
 V65  CONST_29  C12   N10  C6   N5    180.00   0.0  0
 V65  CONST_30  N7    C6   N10  C12     0.00   0.0  0
 V65  CONST_31  H21N  N2   C1   C4      0.00   0.0  0
 V65  CONST_32  H22N  N2   C1   C4    180.00   0.0  0
 V65  Var_01    C17   C16  C15  C14    55.95  30.0  1
 V65  Var_02    C17   C18  C19  C14   -56.31  30.0  1
 V65  Var_03    C18   C17  C16  C15   -55.09  30.0  1
 V65  Var_04    C19   C18  C17  C16    55.38  30.0  1
 V65  Var_05    C30   N29  C8   N7    179.95  30.0  2
 V65  Var_06    C31   C30  N29  C8    130.00  30.0  1
 V65  Var_07    C33   C34  N29  C8   -129.98  30.0  1
 V65  Var_08    O32   C31  C30  N29    54.80  30.0  1
 V65  Var_09    O32   C33  C34  N29   -54.58  30.0  1
 V65  Var_10    C34   C33  O32  C31    58.53  30.0  1
 V65  Var_11    N5    C4   C1   N2    177.78  30.0  2
 V65  Var_12    C22   C12  N10  C6    100.05  30.0  3
 V65  Var_13    C23   C22  C12  N10   109.25  30.0  2

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
 V65  chir_01  C14  N10  C15  C19  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
 V65  plan-1  C1    0.020
 V65  plan-1  C4    0.020
 V65  plan-1  N5    0.020
 V65  plan-1  C6    0.020
 V65  plan-1  N10   0.020
 V65  plan-1  N7    0.020
 V65  plan-1  C8    0.020
 V65  plan-1  N29   0.020
 V65  plan-1  N9    0.020
 V65  plan-2  C12   0.020
 V65  plan-2  C22   0.020
 V65  plan-2  C23   0.020
 V65  plan-2  C24   0.020
 V65  plan-2  C25   0.020
 V65  plan-2  CL    0.020
 V65  plan-2  C26   0.020
 V65  plan-2  C27   0.020
 V65  plan-2  H23   0.020
 V65  plan-2  H27   0.020
 V65  plan-2  H24   0.020
 V65  plan-2  H26   0.020
 V65  plan-3  C6    0.020
 V65  plan-3  N10   0.020
 V65  plan-3  C14   0.020
 V65  plan-3  C12   0.020
 V65  plan-4  C1    0.020
 V65  plan-4  N2    0.020
 V65  plan-4  C4    0.020
 V65  plan-4  OXT   0.020
 V65  plan-4  H21N  0.020
 V65  plan-4  H22N  0.020

