# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:39:59 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2
#
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
 S25  S25  N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide  ligand  53  30  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S25
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
 S25  C    C  CH2   0  -0.323    8.0221   0.0850   0.1463
 S25  N    N  NT    0  -0.526    6.7244  -0.5361  -0.0818
 S25  O    O  O2    0  -0.478    8.9374  -2.0412   0.8670
 S25  S    S  S2    0   0.185   -0.6765  -0.0838  -0.1291
 S25  C1   C  CH2   0  -0.190    9.1419  -0.9304   0.0288
 S25  C2   C  CH2   0  -0.189    7.7396  -2.6870   0.5110
 S25  C3   C  CH2   0  -0.326    6.5340  -1.7768   0.6517
 S25  C4   C  CR6   0   0.077   -2.9917   1.4459   0.2447
 S25  C5   C  CR16  0  -0.226   -3.8216   0.4342  -0.2264
 S25  C6   C  CR6   0  -0.116   -5.1950   0.5287  -0.0483
 S25  C7   C  CR16  0  -0.086   -5.6977   1.6723   0.5617
 S25  N8   N  N     0  -0.387   -4.9211   2.6496   1.0115
 S25  C9   C  CR16  0  -0.102   -3.6127   2.5305   0.8754
 S25  C10  C  CR5   0   0.315    0.8143   0.8244  -0.1464
 S25  C11  C  CR5   0  -0.290   -1.5460   1.4037   0.1023
 S25  C12  C  CR15  0  -0.019   -0.6482   2.4262   0.1251
 S25  N13  N  N     0  -0.403    0.6663   2.1034  -0.0077
 S25  C14  C  CR16  0  -0.429    5.7716   1.5685  -0.8509
 S25  C15  C  CR16  0  -0.072    4.6381   2.2971  -1.1274
 S25  N16  N  N     0  -0.448    3.3880   1.8710  -0.9588
 S25  C17  C  CR6   0   0.517    3.2601   0.6511  -0.4698
 S25  C18  C  CR16  0  -0.525    4.3261  -0.1843  -0.1415
 S25  C19  C  CR6   0   0.506    5.6393   0.2561  -0.3475
 S25  C21  C  C     0   0.539   -6.0648  -0.5707  -0.5699
 S25  O22  O  O     0  -0.483   -5.6995  -1.2631  -1.5088
 S25  N23  N  NH1   0  -0.654   -7.2417  -0.7299   0.0533
 S25  C24  C  CH2   0  -0.262   -8.1972  -1.7530  -0.3147
 S25  C25  C  CH2   0  -0.310   -9.6001  -1.3488   0.1124
 S25  N26  N  NH2   0  -0.800  -10.5294  -2.4169  -0.2092
 S25  H1   H  HCH2  0   0.264    8.2132   0.8537  -0.5988
 S25  H2   H  HCH2  0   0.236    8.0482   0.5662   1.1326
 S25  H3   H  HCH2  0   0.210    9.2355  -1.2526  -1.0177
 S25  H4   H  HCH2  0   0.248   10.0817  -0.4597   0.3192
 S25  H5   H  HCH2  0   0.210    7.7968  -3.0565  -0.5223
 S25  H6   H  HCH2  0   0.248    7.6140  -3.5475   1.1691
 S25  H7   H  HCH2  0   0.236    6.3294  -1.5758   1.7118
 S25  H8   H  HCH2  0   0.262    5.6816  -2.3229   0.2504
 S25  H9   H  HCR6  0   0.270   -3.4110  -0.4306  -0.7336
 S25  H10  H  HCR6  0   0.269   -6.7654   1.8225   0.6785
 S25  H11  H  HCR6  0   0.271   -3.0140   3.3331   1.2921
 S25  H12  H  HCR5  0   0.276   -0.9206   3.4671   0.2355
 S25  H13  H  HCR6  0   0.272    6.7300   2.0280  -1.0354
 S25  H14  H  HCR6  0   0.258    4.7455   3.3021  -1.5214
 S25  H15  H  HCR6  0   0.283    4.1071  -1.1536   0.2819
 S25  H16  H  HNH1  0   0.425    1.9271  -0.8592  -0.1517
 S25  H17  H  HNH1  0   0.405   -7.3971  -0.2549   0.9286
 S25  H18  H  HCH2  0   0.246   -8.1693  -1.8955  -1.3939
 S25  H19  H  HCH2  0   0.235   -7.9278  -2.7101   0.1461
 S25  H20  H  HCH2  0   0.203   -9.5907  -1.0740   1.1778
 S25  H21  H  HCH2  0   0.233   -9.8929  -0.4521  -0.4378
 S25  H22  H  HNH2  0   0.344  -10.3880  -3.1922   0.4263
 S25  H23  H  HNH2  0   0.354  -11.4768  -2.1001  -0.0523
 S25  N20  N  NH1   0  -0.750    1.9792   0.1390  -0.2800

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
 S25  C2   O    single    1.407  0.020  1.407
 S25  C2   C3   single    1.517  0.020  1.517
 S25  O    C1   single    1.407  0.020  1.407
 S25  C1   C    single    1.516  0.020  1.516
 S25  C3   N    single    1.454  0.020  1.454
 S25  N    C    single    1.457  0.020  1.457
 S25  N    C19  single    1.370  0.020  1.370
 S25  C18  C19  aromatic  1.400  0.020  1.400
 S25  C18  C17  aromatic  1.394  0.020  1.394
 S25  C19  C14  aromatic  1.412  0.020  1.412
 S25  N20  C17  single    1.392  0.020  1.392
 S25  N20  C10  single    1.358  0.020  1.358
 S25  N13  C10  aromatic  1.295  0.020  1.295
 S25  N13  C12  aromatic  1.360  0.020  1.360
 S25  C17  N16  aromatic  1.320  0.020  1.320
 S25  C10  S    aromatic  1.746  0.020  1.746
 S25  C14  C15  aromatic  1.376  0.020  1.376
 S25  C12  C11  aromatic  1.361  0.020  1.361
 S25  N16  C15  aromatic  1.331  0.020  1.331
 S25  S    C11  aromatic  1.738  0.020  1.738
 S25  C11  C4   single    1.453  0.020  1.453
 S25  C4   C9   aromatic  1.400  0.020  1.400
 S25  C4   C5   aromatic  1.391  0.020  1.391
 S25  C9   N8   aromatic  1.321  0.020  1.321
 S25  C5   C6   aromatic  1.388  0.020  1.388
 S25  N8   C7   aromatic  1.327  0.020  1.327
 S25  C6   C7   aromatic  1.390  0.020  1.390
 S25  C6   C21  single    1.496  0.020  1.496
 S25  C21  N23  single    1.341  0.020  1.341
 S25  C21  O22  double    1.222  0.020  1.222
 S25  N23  C24  single    1.447  0.020  1.447
 S25  C24  C25  single    1.521  0.020  1.521
 S25  C25  N26  single    1.452  0.020  1.452
 S25  C    H1   single    0.970  0.020  1.090
 S25  C    H2   single    0.970  0.020  1.090
 S25  C1   H3   single    0.970  0.020  1.090
 S25  C1   H4   single    0.970  0.020  1.090
 S25  C2   H5   single    0.970  0.020  1.090
 S25  C2   H6   single    0.970  0.020  1.090
 S25  C3   H7   single    0.970  0.020  1.090
 S25  C3   H8   single    0.970  0.020  1.090
 S25  C5   H9   single    0.930  0.020  1.080
 S25  C7   H10  single    0.930  0.020  1.080
 S25  C9   H11  single    0.930  0.020  1.080
 S25  C12  H12  single    0.930  0.020  1.080
 S25  C14  H13  single    0.930  0.020  1.080
 S25  C15  H14  single    0.930  0.020  1.080
 S25  C18  H15  single    0.930  0.020  1.080
 S25  N20  H16  single    0.860  0.020  1.020
 S25  N23  H17  single    0.860  0.020  1.020
 S25  C24  H18  single    0.970  0.020  1.090
 S25  C24  H19  single    0.970  0.020  1.090
 S25  C25  H20  single    0.970  0.020  1.090
 S25  C25  H21  single    0.970  0.020  1.090
 S25  N26  H22  single    0.890  0.020  1.040
 S25  N26  H23  single    0.890  0.020  1.040

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
 S25  H2   C    H1   107.55  3.000
 S25  H2   C    C1   110.22  3.000
 S25  H1   C    C1   106.89  3.000
 S25  H2   C    N    110.41  3.000
 S25  H1   C    N    110.52  3.000
 S25  C1   C    N    111.12  3.000
 S25  C19  N    C3   119.19  3.000
 S25  C19  N    C    119.32  3.000
 S25  C3   N    C    113.68  3.000
 S25  C2   O    C1   109.61  3.000
 S25  C11  S    C10   89.04  3.000
 S25  H4   C1   H3   107.87  3.000
 S25  H4   C1   O    107.91  3.000
 S25  H3   C1   O    110.39  3.000
 S25  H4   C1   C    109.07  3.000
 S25  H3   C1   C    109.45  3.000
 S25  O    C1   C    112.04  3.000
 S25  H6   C2   H5   107.95  3.000
 S25  H6   C2   C3   109.02  3.000
 S25  H5   C2   C3   109.29  3.000
 S25  H6   C2   O    107.92  3.000
 S25  H5   C2   O    110.36  3.000
 S25  C3   C2   O    112.20  3.000
 S25  H8   C3   H7   107.56  3.000
 S25  H8   C3   C2   106.68  3.000
 S25  H7   C3   C2   110.32  3.000
 S25  H8   C3   N    110.16  3.000
 S25  H7   C3   N    110.81  3.000
 S25  C2   C3   N    111.17  3.000
 S25  C11  C4   C9   120.52  3.000
 S25  C9   C4   C5   116.84  3.000
 S25  C11  C4   C5   122.64  3.000
 S25  H9   C5   C6   119.30  3.000
 S25  H9   C5   C4   120.87  3.000
 S25  C6   C5   C4   119.83  3.000
 S25  C21  C6   C7   123.19  3.000
 S25  C21  C6   C5   118.72  3.000
 S25  C7   C6   C5   118.04  3.000
 S25  H10  C7   N8   115.96  3.000
 S25  H10  C7   C6   121.14  3.000
 S25  N8   C7   C6   122.89  3.000
 S25  C9   N8   C7   118.58  3.000
 S25  H11  C9   N8   116.13  3.000
 S25  H11  C9   C4   120.11  3.000
 S25  N8   C9   C4   123.76  3.000
 S25  N20  C10  N13  127.37  3.000
 S25  N13  C10  S    114.53  3.000
 S25  N20  C10  S    118.09  3.000
 S25  C12  C11  C4   129.25  3.000
 S25  C4   C11  S    122.37  3.000
 S25  C12  C11  S    108.37  3.000
 S25  H12  C12  N13  118.80  3.000
 S25  H12  C12  C11  123.96  3.000
 S25  N13  C12  C11  117.23  3.000
 S25  C12  N13  C10  110.81  3.000
 S25  H13  C14  C19  122.69  3.000
 S25  H13  C14  C15  118.17  3.000
 S25  C19  C14  C15  119.13  3.000
 S25  H14  C15  N16  115.81  3.000
 S25  H14  C15  C14  118.82  3.000
 S25  N16  C15  C14  125.36  3.000
 S25  C17  N16  C15  115.69  3.000
 S25  N20  C17  C18  116.81  3.000
 S25  N20  C17  N16  118.64  3.000
 S25  C18  C17  N16  124.54  3.000
 S25  H15  C18  C19  122.01  3.000
 S25  H15  C18  C17  118.37  3.000
 S25  C19  C18  C17  119.61  3.000
 S25  C18  C19  C14  115.64  3.000
 S25  C14  C19  N    122.18  3.000
 S25  C18  C19  N    122.18  3.000
 S25  N23  C21  O22  123.49  3.000
 S25  O22  C21  C6   120.69  3.000
 S25  N23  C21  C6   115.82  3.000
 S25  H17  N23  C24  116.88  3.000
 S25  H17  N23  C21  118.87  3.000
 S25  C24  N23  C21  123.03  3.000
 S25  H19  C24  H18  107.23  3.000
 S25  H19  C24  C25  109.92  3.000
 S25  H18  C24  C25  109.67  3.000
 S25  H19  C24  N23  110.38  3.000
 S25  H18  C24  N23  109.12  3.000
 S25  C25  C24  N23  110.46  3.000
 S25  H21  C25  H20  106.56  3.000
 S25  H21  C25  N26  108.72  3.000
 S25  H20  C25  N26  113.81  3.000
 S25  H21  C25  C24  108.91  3.000
 S25  H20  C25  C24  109.29  3.000
 S25  N26  C25  C24  109.43  3.000
 S25  H23  N26  H22  105.87  3.000
 S25  H23  N26  C25  109.56  3.000
 S25  H22  N26  C25  109.57  3.000
 S25  H16  N20  C17  115.42  3.000
 S25  H16  N20  C10  116.29  3.000
 S25  C17  N20  C10  128.08  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
 S25  CONST_01  C12  N13  C10  S       0.00   0.0  0
 S25  CONST_02  N13  C12  C11  S       0.00   0.0  0
 S25  CONST_05  N13  C12  C11  C4    180.00   0.0  0
 S25  CONST_06  C10  S    C11  C4    180.00   0.0  0
 S25  CONST_07  C7   N8   C9   C4      0.00   0.0  0
 S25  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 S25  CONST_10  N8   C9   C4   C5      0.00   0.0  0
 S25  CONST_11  N8   C7   C6   C5      0.00   0.0  0
 S25  CONST_12  C11  C4   C5   C6    180.00   0.0  0
 S25  CONST_13  C9   C4   C5   C6      0.00   0.0  0
 S25  CONST_14  C9   N8   C7   C6      0.00   0.0  0
 S25  CONST_15  C11  C4   C9   N8    180.00   0.0  0
 S25  CONST_17  C11  C12  N13  C10     0.00   0.0  0
 S25  CONST_18  C12  C11  S    C10     0.00   0.0  0
 S25  CONST_19  N13  C10  S    C11     0.00   0.0  0
 S25  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 S25  CONST_21  C17  N16  C15  C14     0.00   0.0  0
 S25  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 S25  CONST_23  C18  C17  N16  C15     0.00   0.0  0
 S25  CONST_24  C19  C18  C17  N16     0.00   0.0  0
 S25  CONST_25  C19  C14  C15  N16     0.00   0.0  0
 S25  CONST_26  C17  C18  C19  N     180.00   0.0  0
 S25  CONST_27  C15  C14  C19  N     180.00   0.0  0
 S25  CONST_28  C21  C6   C5   C4    180.00   0.0  0
 S25  CONST_29  C21  C6   C7   N8    180.00   0.0  0
 S25  CONST_30  N20  C10  S    C11   180.00   0.0  0
 S25  CONST_31  N20  C10  N13  C12   180.00   0.0  0
 S25  CONST_32  N20  C17  N16  C15   180.00   0.0  0
 S25  CONST_33  N20  C17  C18  C19   180.00   0.0  0
 S25  CONST_34  H15  C18  C19  N       0.00   0.0  0
 S25  CONST_35  H13  C14  C19  N       0.00   0.0  0
 S25  CONST_36  H12  C12  C11  S     180.00   0.0  0
 S25  CONST_37  H11  C9   C4   C5    180.00   0.0  0
 S25  CONST_38  H10  C7   C6   C5    180.00   0.0  0
 S25  CONST_39  H9   C5   C6   C7    180.00   0.0  0
 S25  CONST_40  H14  C15  N16  C17   180.00   0.0  0
 S25  CONST_41  C24  N23  C21  C6    180.00   0.0  0
 S25  CONST_42  H17  N23  C21  C6      0.00   0.0  0
 S25  CONST_43  C24  N23  C21  O22     0.00   0.0  0
 S25  Var_01    C2   C3   N    C     -46.98  30.0  1
 S25  Var_02    C18  C19  N    C    -158.31  30.0  2
 S25  Var_03    O    C2   C3   N      53.62  30.0  1
 S25  Var_04    O    C1   C    N     -54.00  30.0  1
 S25  Var_05    C3   C2   O    C1    -60.48  30.0  1
 S25  Var_06    C3   N    C    C1     47.21  30.0  1
 S25  Var_07    C17  N20  C10  S     172.08  30.0  1
 S25  Var_08    C18  C17  N20  C10   159.32  30.0  2
 S25  Var_09    N23  C21  C6   C5    154.15  30.0  2
 S25  Var_10    C25  C24  N23  C21  -156.01  30.0  3
 S25  Var_11    N26  C25  C24  N23  -177.29  30.0  3
 S25  Var_12    H22  N26  C25  C24    72.48  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
 S25  plan-1  S    0.020
 S25  plan-1  C4   0.020
 S25  plan-1  C10  0.020
 S25  plan-1  C11  0.020
 S25  plan-1  C12  0.020
 S25  plan-1  N13  0.020
 S25  plan-1  H12  0.020
 S25  plan-1  N20  0.020
 S25  plan-2  C4   0.020
 S25  plan-2  C5   0.020
 S25  plan-2  C6   0.020
 S25  plan-2  C7   0.020
 S25  plan-2  N8   0.020
 S25  plan-2  C9   0.020
 S25  plan-2  C11  0.020
 S25  plan-2  C21  0.020
 S25  plan-2  H9   0.020
 S25  plan-2  H10  0.020
 S25  plan-2  H11  0.020
 S25  plan-3  N    0.020
 S25  plan-3  C14  0.020
 S25  plan-3  C15  0.020
 S25  plan-3  N16  0.020
 S25  plan-3  C17  0.020
 S25  plan-3  C18  0.020
 S25  plan-3  C19  0.020
 S25  plan-3  H13  0.020
 S25  plan-3  H14  0.020
 S25  plan-3  H15  0.020
 S25  plan-3  N20  0.020
 S25  plan-4  C6   0.020
 S25  plan-4  C21  0.020
 S25  plan-4  O22  0.020
 S25  plan-4  N23  0.020
 S25  plan-4  C24  0.020
 S25  plan-4  H17  0.020

