# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:35:34 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Nc2ncnc(n2)c3cccnc3Nc4ccccc4)cc(OC)c1OC
#
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
 994  994  4-[2-(phenylamino)pyridin-3-yl]-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine  ligand  54  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_994
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
 994  C1    C  CR6   0   0.193   6.0886   0.5009  10.5569
 994  C2    C  CR6   0   0.364   4.8843   0.9497   9.9933
 994  C3    C  CR16  0  -0.462   4.8718   1.5023   8.7182
 994  C4    C  CR6   0   0.368   6.0534   1.5634   7.9806
 994  C5    C  CR16  0  -0.438   7.2422   1.0918   8.5156
 994  C6    C  CR6   0   0.305   7.2526   0.5615   9.8014
 994  N9    N  NH1   0  -0.757   6.0984   2.1759   6.7163
 994  C10   C  CR6   0   0.630   5.1867   2.1179   5.7316
 994  N11   N  N     0  -0.549   4.1455   1.2949   5.8473
 994  C12   C  CR6   0   0.487   3.2634   1.3056   4.8556
 994  N13   N  N     0  -0.450   3.3825   2.0815   3.7757
 994  C14   C  CR16  0   0.084   4.4695   2.8334   3.7448
 994  N15   N  N     0  -0.456   5.4040   2.9032   4.6703
 994  O17   O  O2    0  -0.493   8.4131   0.0776  10.3151
 994  C18   C  CH3   0  -0.410   9.1420   1.0097  11.1028
 994  O22   O  O2    0  -0.480   6.1211   0.0508  11.8362
 994  C23   C  CH3   0  -0.408   5.8628  -1.3377  11.9944
 994  O27   O  O2    0  -0.461   3.8017   0.8357  10.7757
 994  C28   C  CH3   0  -0.444   2.5439   1.2169  10.2547
 994  C32   C  CR6   0  -0.183   2.0940   0.4231   4.9355
 994  C33   C  CR16  0  -0.145   1.1025   0.5485   3.9656
 994  C34   C  CR16  0  -0.360  -0.0164  -0.2620   3.9787
 994  C35   C  CR16  0  -0.032  -0.0968  -1.2078   4.9874
 994  N36   N  N     0  -0.463   0.8218  -1.3634   5.9240
 994  C37   C  CR6   0   0.501   1.8999  -0.5814   5.9331
 994  N41   N  NH1   0  -0.798   2.8235  -0.7828   6.9060
 994  C42   C  CR6   0   0.366   2.9198  -1.8016   7.8550
 994  C43   C  CR16  0  -0.341   4.2108  -2.1105   8.2976
 994  C44   C  CR16  0  -0.241   4.4172  -3.0871   9.2550
 994  C45   C  CR16  0  -0.276   3.3414  -3.7775   9.7984
 994  C46   C  CR16  0  -0.252   2.0591  -3.4637   9.3721
 994  C47   C  CR16  0  -0.296   1.8368  -2.4853   8.4121
 994  H3    H  HCR6  0   0.298   3.9607   1.9059   8.3037
 994  H5    H  HCR6  0   0.276   8.1599   1.1273   7.9415
 994  HN9   H  HNH1  0   0.417   6.9166   2.7280   6.5049
 994  H14   H  HCR6  0   0.275   4.6061   3.4578   2.8682
 994  H181  H  HCH3  0   0.241  10.0656   0.5204  11.4051
 994  H182  H  HCH3  0   0.226   8.5899   1.3040  11.9977
 994  H183  H  HCH3  0   0.222   9.3908   1.9079  10.5312
 994  H231  H  HCH3  0   0.217   6.5591  -1.9459  11.4119
 994  H232  H  HCH3  0   0.226   4.8428  -1.5953  11.7027
 994  H233  H  HCH3  0   0.238   5.9964  -1.5687  13.0496
 994  H281  H  HCH3  0   0.230   2.2865   0.6497   9.3564
 994  H282  H  HCH3  0   0.230   2.5016   2.2849  10.0257
 994  H283  H  HCH3  0   0.263   1.8121   0.9978  11.0279
 994  H33   H  HCR6  0   0.275   1.2233   1.2977   3.1960
 994  H34   H  HCR6  0   0.268  -0.7957  -0.1670   3.2371
 994  H35   H  HCR6  0   0.267  -0.9491  -1.8764   5.0444
 994  HN41  H  HNH1  0   0.448   3.6288  -0.1638   6.8399
 994  H43   H  HCR6  0   0.257   5.0600  -1.5863   7.8751
 994  H44   H  HCR6  0   0.254   5.4272  -3.3137   9.5702
 994  H45   H  HCR6  0   0.251   3.4993  -4.5458  10.5437
 994  H46   H  HCR6  0   0.253   1.2083  -3.9861   9.7912
 994  H47   H  HCR6  0   0.268   0.8304  -2.2597   8.1008

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
 994  C18  O17   single    1.422  0.020  1.422
 994  O17  C6    single    1.358  0.020  1.358
 994  O22  C1    single    1.357  0.020  1.357
 994  O22  C23   single    1.421  0.020  1.421
 994  C6   C1    aromatic  1.389  0.020  1.389
 994  C6   C5    aromatic  1.391  0.020  1.391
 994  C1   C2    aromatic  1.403  0.020  1.403
 994  C5   C4    aromatic  1.386  0.020  1.386
 994  C2   O27   single    1.341  0.020  1.341
 994  C2   C3    aromatic  1.390  0.020  1.390
 994  C4   N9    single    1.406  0.020  1.406
 994  C4   C3    aromatic  1.394  0.020  1.394
 994  O27  C28   single    1.414  0.020  1.414
 994  N9   C10   single    1.343  0.020  1.343
 994  C10  N15   aromatic  1.338  0.020  1.338
 994  C10  N11   aromatic  1.332  0.020  1.332
 994  N15  C14   aromatic  1.317  0.020  1.317
 994  N11  C12   aromatic  1.327  0.020  1.327
 994  C14  N13   aromatic  1.322  0.020  1.322
 994  C12  N13   aromatic  1.335  0.020  1.335
 994  C12  C32   single    1.467  0.020  1.467
 994  C33  C32   aromatic  1.393  0.020  1.393
 994  C33  C34   aromatic  1.382  0.020  1.382
 994  C32  C37   aromatic  1.429  0.020  1.429
 994  C34  C35   aromatic  1.385  0.020  1.385
 994  C37  N41   single    1.357  0.020  1.357
 994  C37  N36   aromatic  1.332  0.020  1.332
 994  N41  C42   single    1.396  0.020  1.396
 994  C35  N36   aromatic  1.321  0.020  1.321
 994  C42  C43   aromatic  1.399  0.020  1.399
 994  C42  C47   aromatic  1.397  0.020  1.397
 994  C43  C44   aromatic  1.383  0.020  1.383
 994  C47  C46   aromatic  1.389  0.020  1.389
 994  C44  C45   aromatic  1.389  0.020  1.389
 994  C46  C45   aromatic  1.387  0.020  1.387
 994  C3   H3    single    0.930  0.020  1.080
 994  C5   H5    single    0.930  0.020  1.080
 994  N9   HN9   single    0.860  0.020  1.020
 994  C14  H14   single    0.930  0.020  1.080
 994  C18  H181  single    0.970  0.020  1.090
 994  C18  H182  single    0.970  0.020  1.090
 994  C18  H183  single    0.970  0.020  1.090
 994  C23  H231  single    0.970  0.020  1.090
 994  C23  H232  single    0.970  0.020  1.090
 994  C23  H233  single    0.970  0.020  1.090
 994  C28  H281  single    0.970  0.020  1.090
 994  C28  H282  single    0.970  0.020  1.090
 994  C28  H283  single    0.970  0.020  1.090
 994  C33  H33   single    0.930  0.020  1.080
 994  C34  H34   single    0.930  0.020  1.080
 994  C35  H35   single    0.930  0.020  1.080
 994  N41  HN41  single    0.860  0.020  1.020
 994  C43  H43   single    0.930  0.020  1.080
 994  C44  H44   single    0.930  0.020  1.080
 994  C45  H45   single    0.930  0.020  1.080
 994  C46  H46   single    0.930  0.020  1.080
 994  C47  H47   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
 994  O22   C1   C6    120.48  3.000
 994  C6    C1   C2    119.13  3.000
 994  O22   C1   C2    120.36  3.000
 994  O27   C2   C3    124.20  3.000
 994  C3    C2   C1    120.22  3.000
 994  O27   C2   C1    115.55  3.000
 994  H3    C3   C4    119.73  3.000
 994  H3    C3   C2    120.57  3.000
 994  C4    C3   C2    119.69  3.000
 994  N9    C4   C5    117.90  3.000
 994  N9    C4   C3    121.47  3.000
 994  C5    C4   C3    120.51  3.000
 994  H5    C5   C6    119.75  3.000
 994  H5    C5   C4    120.72  3.000
 994  C6    C5   C4    119.53  3.000
 994  O17   C6   C5    119.46  3.000
 994  C5    C6   C1    120.87  3.000
 994  O17   C6   C1    119.65  3.000
 994  HN9   N9   C10   114.85  3.000
 994  HN9   N9   C4    116.91  3.000
 994  C10   N9   C4    128.24  3.000
 994  N15   C10  N11   123.95  3.000
 994  N11   C10  N9    119.57  3.000
 994  N15   C10  N9    116.48  3.000
 994  C12   N11  C10   116.71  3.000
 994  C32   C12  N13   117.69  3.000
 994  C32   C12  N11   118.96  3.000
 994  N13   C12  N11   123.35  3.000
 994  C14   N13  C12   115.01  3.000
 994  H14   C14  N15   116.61  3.000
 994  H14   C14  N13   116.73  3.000
 994  N15   C14  N13   126.66  3.000
 994  C14   N15  C10   114.27  3.000
 994  C18   O17  C6    114.46  3.000
 994  H183  C18  H182  108.79  3.000
 994  H183  C18  H181  108.76  3.000
 994  H182  C18  H181  108.83  3.000
 994  H183  C18  O17   111.45  3.000
 994  H182  C18  O17   111.82  3.000
 994  H181  C18  O17   107.11  3.000
 994  C23   O22  C1    115.14  3.000
 994  H233  C23  H232  108.88  3.000
 994  H233  C23  H231  108.69  3.000
 994  H232  C23  H231  108.76  3.000
 994  H233  C23  O22   107.04  3.000
 994  H232  C23  O22   111.76  3.000
 994  H231  C23  O22   111.63  3.000
 994  C28   O27  C2    118.71  3.000
 994  H283  C28  H282  108.65  3.000
 994  H283  C28  H281  108.75  3.000
 994  H282  C28  H281  109.01  3.000
 994  H283  C28  O27   106.40  3.000
 994  H282  C28  O27   112.03  3.000
 994  H281  C28  O27   111.87  3.000
 994  C37   C32  C33   116.92  3.000
 994  C37   C32  C12   124.69  3.000
 994  C33   C32  C12   118.38  3.000
 994  H33   C33  C34   120.26  3.000
 994  H33   C33  C32   118.60  3.000
 994  C34   C33  C32   121.14  3.000
 994  H34   C34  C35   121.22  3.000
 994  H34   C34  C33   121.75  3.000
 994  C35   C34  C33   117.03  3.000
 994  H35   C35  N36   115.87  3.000
 994  H35   C35  C34   120.32  3.000
 994  N36   C35  C34   123.81  3.000
 994  C37   N36  C35   119.90  3.000
 994  N41   C37  N36   117.96  3.000
 994  N36   C37  C32   121.19  3.000
 994  N41   C37  C32   120.84  3.000
 994  HN41  N41  C42   115.69  3.000
 994  HN41  N41  C37   113.69  3.000
 994  C42   N41  C37   130.02  3.000
 994  C47   C42  C43   118.76  3.000
 994  C47   C42  N41   125.11  3.000
 994  C43   C42  N41   116.10  3.000
 994  H43   C43  C44   119.63  3.000
 994  H43   C43  C42   119.53  3.000
 994  C44   C43  C42   120.83  3.000
 994  H44   C44  C45   120.33  3.000
 994  H44   C44  C43   119.26  3.000
 994  C45   C44  C43   120.41  3.000
 994  H45   C45  C46   120.48  3.000
 994  H45   C45  C44   120.62  3.000
 994  C46   C45  C44   118.90  3.000
 994  H46   C46  C47   118.80  3.000
 994  H46   C46  C45   119.88  3.000
 994  C47   C46  C45   121.32  3.000
 994  H47   C47  C46   119.79  3.000
 994  H47   C47  C42   120.43  3.000
 994  C46   C47  C42   119.77  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
 994  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 994  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 994  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 994  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 994  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 994  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 994  CONST_07  N13   C14  N15  C10     0.00   0.0  0
 994  CONST_08  N13   C12  N11  C10     0.00   0.0  0
 994  CONST_09  C32   C12  N11  C10   180.00   0.0  0
 994  CONST_10  C14   N15  C10  N11     0.00   0.0  0
 994  CONST_11  C14   N13  C12  N11     0.00   0.0  0
 994  CONST_12  C33   C32  C12  N11   180.00   0.0  0
 994  CONST_13  C37   C32  C12  N11     0.00   0.0  0
 994  CONST_14  N15   C10  N11  C12     0.00   0.0  0
 994  CONST_15  N15   C14  N13  C12     0.00   0.0  0
 994  CONST_16  C34   C33  C32  C12   180.00   0.0  0
 994  CONST_17  N36   C37  C32  C12   180.00   0.0  0
 994  CONST_18  C33   C32  C12  N13     0.00   0.0  0
 994  CONST_19  C37   C32  C12  N13   180.00   0.0  0
 994  CONST_20  C32   C12  N13  C14   180.00   0.0  0
 994  CONST_21  C35   C34  C33  C32     0.00   0.0  0
 994  CONST_22  C35   N36  C37  C32     0.00   0.0  0
 994  CONST_23  N36   C37  C32  C33     0.00   0.0  0
 994  CONST_24  N36   C35  C34  C33     0.00   0.0  0
 994  CONST_25  C37   C32  C33  C34     0.00   0.0  0
 994  CONST_26  C37   N36  C35  C34     0.00   0.0  0
 994  CONST_27  C45   C44  C43  C42     0.00   0.0  0
 994  CONST_28  C45   C46  C47  C42     0.00   0.0  0
 994  CONST_29  C46   C47  C42  C43     0.00   0.0  0
 994  CONST_30  C46   C45  C44  C43     0.00   0.0  0
 994  CONST_31  C47   C42  C43  C44     0.00   0.0  0
 994  CONST_32  C47   C46  C45  C44     0.00   0.0  0
 994  CONST_33  O17   C6   C1   C2    180.00   0.0  0
 994  CONST_34  N9    C4   C3   C2    180.00   0.0  0
 994  CONST_35  O22   C1   C2   C3    180.00   0.0  0
 994  CONST_36  O17   C6   C5   C4    180.00   0.0  0
 994  CONST_37  O27   C2   C3   C4    180.00   0.0  0
 994  CONST_38  O22   C1   C6   C5    180.00   0.0  0
 994  CONST_39  O27   C2   C1   C6    180.00   0.0  0
 994  CONST_40  N9    C4   C5   C6    180.00   0.0  0
 994  CONST_41  C14   N15  C10  N9    180.00   0.0  0
 994  CONST_42  C12   N11  C10  N9    180.00   0.0  0
 994  CONST_43  N41   C37  C32  C12     0.00   0.0  0
 994  CONST_44  N41   C37  C32  C33   180.00   0.0  0
 994  CONST_45  N41   C37  N36  C35   180.00   0.0  0
 994  CONST_46  C44   C43  C42  N41   180.00   0.0  0
 994  CONST_47  C46   C47  C42  N41   180.00   0.0  0
 994  CONST_48  H5    C5   C6   C1    180.00   0.0  0
 994  CONST_49  H3    C3   C2   C1    180.00   0.0  0
 994  CONST_50  H14   C14  N15  C10   180.00   0.0  0
 994  CONST_51  H33   C33  C32  C12     0.00   0.0  0
 994  CONST_52  H34   C34  C33  C32   180.00   0.0  0
 994  CONST_53  H35   C35  C34  C33   180.00   0.0  0
 994  CONST_54  H44   C44  C43  C42   180.00   0.0  0
 994  CONST_55  H46   C46  C47  C42   180.00   0.0  0
 994  CONST_56  H47   C47  C42  C43   180.00   0.0  0
 994  CONST_57  H45   C45  C44  C43   180.00   0.0  0
 994  CONST_58  H43   C43  C44  C45   180.00   0.0  0
 994  Var_01    C10   N9   C4   C3    -40.11  30.0  2
 994  Var_02    N15   C10  N9   C4    173.43  30.0  2
 994  Var_03    C42   N41  C37  C32  -170.67  30.0  2
 994  Var_04    C43   C42  N41  C37   151.59  30.0  2
 994  Var_05    H231  C23  O22  C1     56.92  30.0  3
 994  Var_06    H281  C28  O27  C2     58.59  30.0  3
 994  Var_07    H181  C18  O17  C6   -176.97  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
 994  plan-1  C1   0.020
 994  plan-1  C2   0.020
 994  plan-1  C3   0.020
 994  plan-1  C4   0.020
 994  plan-1  C5   0.020
 994  plan-1  C6   0.020
 994  plan-1  N9   0.020
 994  plan-1  O17  0.020
 994  plan-1  O22  0.020
 994  plan-1  O27  0.020
 994  plan-1  H3   0.020
 994  plan-1  H5   0.020
 994  plan-2  N9   0.020
 994  plan-2  C10  0.020
 994  plan-2  N11  0.020
 994  plan-2  C12  0.020
 994  plan-2  N13  0.020
 994  plan-2  C14  0.020
 994  plan-2  N15  0.020
 994  plan-2  C32  0.020
 994  plan-2  H14  0.020
 994  plan-3  C12  0.020
 994  plan-3  C32  0.020
 994  plan-3  C33  0.020
 994  plan-3  C34  0.020
 994  plan-3  C35  0.020
 994  plan-3  N36  0.020
 994  plan-3  C37  0.020
 994  plan-3  N41  0.020
 994  plan-3  H33  0.020
 994  plan-3  H34  0.020
 994  plan-3  H35  0.020
 994  plan-4  N41  0.020
 994  plan-4  C42  0.020
 994  plan-4  C43  0.020
 994  plan-4  C44  0.020
 994  plan-4  C45  0.020
 994  plan-4  C46  0.020
 994  plan-4  C47  0.020
 994  plan-4  H43  0.020
 994  plan-4  H44  0.020
 994  plan-4  H45  0.020
 994  plan-4  H46  0.020
 994  plan-4  H47  0.020

