# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:25:47 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2ccncc2
#
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
 Z63  Z63  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone'  ligand  30  18  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Z63
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
 Z63  N1    N  N     0  -0.478   2.0766  -1.1438   0.3584
 Z63  C2    C  CR5   0   0.589   0.8569  -1.6771   0.1305
 Z63  N3    N  NH2   0  -0.821   0.7581  -2.9803  -0.1124
 Z63  C4    C  CR5   0  -0.467  -0.2312  -0.7838   0.1693
 Z63  C5    C  C     0   0.363  -1.5744  -1.1031  -0.1252
 Z63  C6    C  CR6   0   0.052  -2.5978  -0.0106  -0.0678
 Z63  C7    C  CR16  0  -0.352  -3.4795   0.1597  -1.1294
 Z63  C8    C  CR16  0  -0.059  -4.4352   1.1591  -1.0473
 Z63  N9    N  N     0  -0.401  -4.5772   1.9547   0.0078
 Z63  C10   C  CR16  0  -0.054  -3.7503   1.7726   1.0288
 Z63  C11   C  CR16  0  -0.359  -2.7446   0.8158   1.0397
 Z63  O12   O  O     0  -0.476  -1.9463  -2.2361  -0.4547
 Z63  S13   S  S2    0   0.164   0.3947   0.8281   0.5123
 Z63  C14   C  CR5   0   0.368   1.9953   0.1461   0.5725
 Z63  N15   N  NH1   0  -0.632   3.0483   0.9075   0.8438
 Z63  C16   C  CH2   0  -0.366   4.4089   0.3951   0.8525
 Z63  C17   C  C1    0  -0.168   4.9983   0.3261  -0.5243
 Z63  C18   C  C2    0  -0.521   6.0745   1.0050  -0.8993
 Z63  HN3   H  HNH2  0   0.404   1.5903  -3.5376  -0.1981
 Z63  HN3A  H  HNH2  0   0.414  -0.1347  -3.3782  -0.3511
 Z63  H7    H  HCR6  0   0.275  -3.4210  -0.4620  -2.0126
 Z63  H8    H  HCR6  0   0.269  -5.1184   1.3225  -1.8730
 Z63  H10   H  HCR6  0   0.270  -3.8897   2.4170   1.8894
 Z63  H11   H  HCR6  0   0.283  -2.1164   0.7120   1.9149
 Z63  HN15  H  HNH1  0   0.418   2.9293   1.9065   0.8952
 Z63  H16   H  HCH2  0   0.277   4.9983   1.0519   1.4911
 Z63  H16A  H  HCH2  0   0.268   4.3978  -0.5920   1.3158
 Z63  H17   H  H     0   0.255   4.4919  -0.3255  -1.2296
 Z63  H18   H  H     0   0.245   6.4732   0.9252  -1.9020
 Z63  H18A  H  H     0   0.241   6.5979   1.6648  -0.2172

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
 Z63  N1   C2    aromatic  1.351  0.020  1.351
 Z63  N1   C14   aromatic  1.310  0.020  1.310
 Z63  C2   N3    single    1.329  0.020  1.329
 Z63  C2   C4    aromatic  1.408  0.020  1.408
 Z63  C4   C5    single    1.412  0.020  1.412
 Z63  C4   S13   aromatic  1.763  0.020  1.763
 Z63  C5   C6    single    1.498  0.020  1.498
 Z63  C5   O12   double    1.237  0.020  1.237
 Z63  C6   C7    aromatic  1.390  0.020  1.390
 Z63  C6   C11   aromatic  1.390  0.020  1.390
 Z63  C7   C8    aromatic  1.385  0.020  1.385
 Z63  C8   N9    aromatic  1.329  0.020  1.329
 Z63  N9   C10   aromatic  1.326  0.020  1.326
 Z63  C10  C11   aromatic  1.388  0.020  1.388
 Z63  S13  C14   aromatic  1.741  0.020  1.741
 Z63  C14  N15   single    1.327  0.020  1.327
 Z63  N15  C16   single    1.454  0.020  1.454
 Z63  C16  C17   single    1.499  0.020  1.499
 Z63  C17  C18   double    1.327  0.020  1.327
 Z63  N3   HN3   single    0.860  0.020  1.020
 Z63  N3   HN3A  single    0.860  0.020  1.020
 Z63  C7   H7    single    0.930  0.020  1.080
 Z63  C8   H8    single    0.930  0.020  1.080
 Z63  C10  H10   single    0.930  0.020  1.080
 Z63  C11  H11   single    0.930  0.020  1.080
 Z63  N15  HN15  single    0.860  0.020  1.020
 Z63  C16  H16   single    0.970  0.020  1.090
 Z63  C16  H16A  single    0.970  0.020  1.090
 Z63  C17  H17   single    0.930  0.020  1.080
 Z63  C18  H18   single    0.930  0.020  1.080
 Z63  C18  H18A  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
 Z63  C14   N1   C2   111.12  3.000
 Z63  C4    C2   N3   124.71  3.000
 Z63  C4    C2   N1   116.27  3.000
 Z63  N3    C2   N1   119.02  3.000
 Z63  HN3A  N3   HN3  119.68  3.000
 Z63  HN3A  N3   C2   119.80  3.000
 Z63  HN3   N3   C2   119.84  3.000
 Z63  S13   C4   C5   125.82  3.000
 Z63  S13   C4   C2   108.12  3.000
 Z63  C5    C4   C2   125.86  3.000
 Z63  O12   C5   C6   118.21  3.000
 Z63  O12   C5   C4   123.28  3.000
 Z63  C6    C5   C4   118.49  3.000
 Z63  C11   C6   C7   117.95  3.000
 Z63  C11   C6   C5   122.44  3.000
 Z63  C7    C6   C5   119.56  3.000
 Z63  H7    C7   C8   120.02  3.000
 Z63  H7    C7   C6   121.25  3.000
 Z63  C8    C7   C6   118.72  3.000
 Z63  H8    C8   N9   116.56  3.000
 Z63  H8    C8   C7   119.89  3.000
 Z63  N9    C8   C7   123.55  3.000
 Z63  C10   N9   C8   117.54  3.000
 Z63  H10   C10  C11  119.78  3.000
 Z63  H10   C10  N9   116.70  3.000
 Z63  C11   C10  N9   123.53  3.000
 Z63  H11   C11  C10  119.54  3.000
 Z63  H11   C11  C6   121.74  3.000
 Z63  C10   C11  C6   118.70  3.000
 Z63  C14   S13  C4    88.57  3.000
 Z63  N15   C14  S13  120.78  3.000
 Z63  N15   C14  N1   123.29  3.000
 Z63  S13   C14  N1   115.92  3.000
 Z63  HN15  N15  C16  117.37  3.000
 Z63  HN15  N15  C14  119.05  3.000
 Z63  C16   N15  C14  122.78  3.000
 Z63  H16A  C16  H16  107.60  3.000
 Z63  H16A  C16  C17  110.64  3.000
 Z63  H16   C16  C17  110.69  3.000
 Z63  H16A  C16  N15  108.18  3.000
 Z63  H16   C16  N15  107.30  3.000
 Z63  C17   C16  N15  112.25  3.000
 Z63  H17   C17  C18  120.13  3.000
 Z63  H17   C17  C16  116.16  3.000
 Z63  C18   C17  C16  123.71  3.000
 Z63  H18A  C18  H18  116.75  3.000
 Z63  H18A  C18  C17  121.70  3.000
 Z63  H18   C18  C17  121.55  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
 Z63  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 Z63  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 Z63  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 Z63  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 Z63  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 Z63  CONST_06  N9    C8   C7   C6      0.00   0.0  0
 Z63  CONST_07  N9    C10  C11  C6      0.00   0.0  0
 Z63  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 Z63  CONST_09  C10   N9   C8   C7      0.00   0.0  0
 Z63  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 Z63  CONST_11  C11   C10  N9   C8      0.00   0.0  0
 Z63  CONST_12  C5    C4   C2   N1    180.00   0.0  0
 Z63  CONST_13  N15   C14  N1   C2    180.00   0.0  0
 Z63  CONST_14  C14   N1   C2   N3    180.00   0.0  0
 Z63  CONST_15  S13   C4   C2   N3    180.00   0.0  0
 Z63  CONST_16  N15   C14  S13  C4    180.00   0.0  0
 Z63  CONST_17  C14   S13  C4   C5    180.00   0.0  0
 Z63  CONST_18  C8    C7   C6   C5    180.00   0.0  0
 Z63  CONST_19  C10   C11  C6   C5    180.00   0.0  0
 Z63  CONST_20  H8    C8   C7   C6    180.00   0.0  0
 Z63  CONST_21  H10   C10  C11  C6    180.00   0.0  0
 Z63  CONST_22  H11   C11  C6   C7    180.00   0.0  0
 Z63  CONST_23  H7    C7   C8   N9    180.00   0.0  0
 Z63  CONST_24  C16   N15  C14  N1      0.00   0.0  0
 Z63  CONST_25  C16   N15  C14  S13   180.00   0.0  0
 Z63  CONST_26  HN3   N3   C2   N1      0.00   0.0  0
 Z63  CONST_27  HN3A  N3   C2   N1    180.00   0.0  0
 Z63  CONST_28  HN15  N15  C14  N1    180.00   0.0  0
 Z63  Var_01    C6    C5   C4   C2   -178.33  30.0  2
 Z63  Var_02    C7    C6   C5   C4    130.80  30.0  2
 Z63  Var_03    C17   C16  N15  C14    82.08  30.0  3
 Z63  Var_04    C18   C17  C16  N15   118.47  30.0  3
 Z63  Var_05    H18   C18  C17  C16   179.71   0.0  2

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
 Z63  plan-1  N1    0.020
 Z63  plan-1  C2    0.020
 Z63  plan-1  N3    0.020
 Z63  plan-1  C4    0.020
 Z63  plan-1  C5    0.020
 Z63  plan-1  S13   0.020
 Z63  plan-1  C14   0.020
 Z63  plan-1  N15   0.020
 Z63  plan-2  C5    0.020
 Z63  plan-2  C6    0.020
 Z63  plan-2  C7    0.020
 Z63  plan-2  C8    0.020
 Z63  plan-2  N9    0.020
 Z63  plan-2  C10   0.020
 Z63  plan-2  C11   0.020
 Z63  plan-2  H7    0.020
 Z63  plan-2  H8    0.020
 Z63  plan-2  H10   0.020
 Z63  plan-2  H11   0.020
 Z63  plan-3  C2    0.020
 Z63  plan-3  N3    0.020
 Z63  plan-3  HN3   0.020
 Z63  plan-3  HN3A  0.020
 Z63  plan-4  C14   0.020
 Z63  plan-4  N15   0.020
 Z63  plan-4  C16   0.020
 Z63  plan-4  HN15  0.020
 Z63  plan-5  C4    0.020
 Z63  plan-5  C5    0.020
 Z63  plan-5  C6    0.020
 Z63  plan-5  O12   0.020
 Z63  plan-6  C16   0.020
 Z63  plan-6  C17   0.020
 Z63  plan-6  C18   0.020
 Z63  plan-6  H17   0.020
 Z63  plan-6  H18   0.020
 Z63  plan-6  H18A  0.020

