# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:01:47 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-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2ccccn2
#
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
 50Z  50Z  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone'  ligand  30  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_50Z
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
 50Z  N1    N  N     0  -0.483   2.0393  -1.1369   0.2113
 50Z  C2    C  CR5   0   0.579   0.8134  -1.6062  -0.1095
 50Z  N3    N  NH2   0  -0.823   0.7008  -2.8672  -0.5158
 50Z  C4    C  CR5   0  -0.444  -0.2623  -0.7017   0.0156
 50Z  C5    C  C     0   0.338  -1.6061  -1.0188  -0.2928
 50Z  C6    C  CR6   0   0.175  -2.6606   0.0318  -0.1324
 50Z  C8    C  CR16  0  -0.055  -3.1766   2.1760   0.4724
 50Z  N8    N  N     0  -0.444  -2.2741   1.2208   0.3121
 50Z  C9    C  CR16  0  -0.325  -4.5233   1.9886   0.1945
 50Z  C10   C  CR16  0  -0.151  -4.9313   0.7479  -0.2720
 50Z  C11   C  CR16  0  -0.318  -3.9873  -0.2521  -0.4409
 50Z  O12   O  O     0  -0.497  -1.9520  -2.1413  -0.6936
 50Z  S13   S  S2    0   0.166   0.3791   0.8362   0.5947
 50Z  C14   C  CR5   0   0.363   1.9675   0.1138   0.5975
 50Z  N15   N  NH1   0  -0.636   3.0290   0.8084   0.9943
 50Z  C16   C  CH2   0  -0.363   4.3790   0.2743   0.9688
 50Z  C17   C  C1    0  -0.169   5.0242   0.4189  -0.3767
 50Z  C18   C  C2    0  -0.523   6.1599   1.0719  -0.5855
 50Z  HN3   H  HNH2  0   0.400   1.5252  -3.4299  -0.6335
 50Z  HN3A  H  HNH2  0   0.415  -0.2003  -3.2228  -0.7893
 50Z  H8    H  HCR6  0   0.271  -2.8151   3.1298   0.8382
 50Z  H9    H  HCR6  0   0.278  -5.2284   2.7947   0.3417
 50Z  H10   H  HCR6  0   0.279  -5.9720   0.5606  -0.5004
 50Z  H11   H  HCR6  0   0.274  -4.2708  -1.2299  -0.8023
 50Z  HN15  H  HNH1  0   0.413   2.9251   1.7944   1.1727
 50Z  H16   H  HCH2  0   0.274   4.9551   0.8003   1.7296
 50Z  H16A  H  HCH2  0   0.266   4.3347  -0.7758   1.2593
 50Z  H17   H  H     0   0.254   4.5085  -0.0543  -1.2066
 50Z  H18   H  H     0   0.245   6.5984   1.1446  -1.5720
 50Z  H18A  H  H     0   0.240   6.6973   1.5547   0.2227

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
 50Z  N1   C2    aromatic  1.351  0.020  1.351
 50Z  N1   C14   aromatic  1.311  0.020  1.311
 50Z  C2   N3    single    1.330  0.020  1.330
 50Z  C2   C4    aromatic  1.411  0.020  1.411
 50Z  C4   C5    single    1.415  0.020  1.415
 50Z  C4   S13   aromatic  1.764  0.020  1.764
 50Z  C5   C6    single    1.497  0.020  1.497
 50Z  C5   O12   double    1.241  0.020  1.241
 50Z  C6   N8    aromatic  1.327  0.020  1.327
 50Z  C6   C11   aromatic  1.391  0.020  1.391
 50Z  C8   N8    aromatic  1.324  0.020  1.324
 50Z  C8   C9    aromatic  1.388  0.020  1.388
 50Z  C9   C10   aromatic  1.387  0.020  1.387
 50Z  C10  C11   aromatic  1.386  0.020  1.386
 50Z  S13  C14   aromatic  1.745  0.020  1.745
 50Z  C14  N15   single    1.329  0.020  1.329
 50Z  N15  C16   single    1.452  0.020  1.452
 50Z  C16  C17   single    1.499  0.020  1.499
 50Z  C17  C18   double    1.327  0.020  1.327
 50Z  N3   HN3   single    0.860  0.020  1.020
 50Z  N3   HN3A  single    0.860  0.020  1.020
 50Z  C8   H8    single    0.930  0.020  1.080
 50Z  C9   H9    single    0.930  0.020  1.080
 50Z  C10  H10   single    0.930  0.020  1.080
 50Z  C11  H11   single    0.930  0.020  1.080
 50Z  N15  HN15  single    0.860  0.020  1.020
 50Z  C16  H16   single    0.970  0.020  1.090
 50Z  C16  H16A  single    0.970  0.020  1.090
 50Z  C17  H17   single    0.930  0.020  1.080
 50Z  C18  H18   single    0.930  0.020  1.080
 50Z  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
 50Z  C14   N1   C2   110.58  3.000
 50Z  C4    C2   N3   124.78  3.000
 50Z  C4    C2   N1   116.62  3.000
 50Z  N3    C2   N1   118.60  3.000
 50Z  HN3A  N3   HN3  120.31  3.000
 50Z  HN3A  N3   C2   119.60  3.000
 50Z  HN3   N3   C2   119.82  3.000
 50Z  S13   C4   C5   127.75  3.000
 50Z  S13   C4   C2   108.11  3.000
 50Z  C5    C4   C2   124.14  3.000
 50Z  O12   C5   C6   118.23  3.000
 50Z  O12   C5   C4   122.53  3.000
 50Z  C6    C5   C4   119.24  3.000
 50Z  C11   C6   N8   122.33  3.000
 50Z  C11   C6   C5   120.31  3.000
 50Z  N8    C6   C5   117.36  3.000
 50Z  H8    C8   C9   120.67  3.000
 50Z  H8    C8   N8   116.65  3.000
 50Z  C9    C8   N8   122.68  3.000
 50Z  C8    N8   C6   119.24  3.000
 50Z  H9    C9   C10  121.40  3.000
 50Z  H9    C9   C8   120.34  3.000
 50Z  C10   C9   C8   118.27  3.000
 50Z  H10   C10  C11  120.31  3.000
 50Z  H10   C10  C9   120.59  3.000
 50Z  C11   C10  C9   119.10  3.000
 50Z  H11   C11  C10  121.01  3.000
 50Z  H11   C11  C6   120.61  3.000
 50Z  C10   C11  C6   118.38  3.000
 50Z  C14   S13  C4    88.31  3.000
 50Z  N15   C14  S13  120.73  3.000
 50Z  N15   C14  N1   122.87  3.000
 50Z  S13   C14  N1   116.39  3.000
 50Z  HN15  N15  C16  117.32  3.000
 50Z  HN15  N15  C14  118.82  3.000
 50Z  C16   N15  C14  123.02  3.000
 50Z  H16A  C16  H16  107.48  3.000
 50Z  H16A  C16  C17  110.45  3.000
 50Z  H16   C16  C17  110.64  3.000
 50Z  H16A  C16  N15  108.17  3.000
 50Z  H16   C16  N15  107.56  3.000
 50Z  C17   C16  N15  112.36  3.000
 50Z  H17   C17  C18  120.06  3.000
 50Z  H17   C17  C16  116.08  3.000
 50Z  C18   C17  C16  123.86  3.000
 50Z  H18A  C18  H18  116.68  3.000
 50Z  H18A  C18  C17  121.75  3.000
 50Z  H18   C18  C17  121.57  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
 50Z  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 50Z  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 50Z  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 50Z  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 50Z  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 50Z  CONST_06  C9    C8   N8   C6      0.00   0.0  0
 50Z  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 50Z  CONST_08  C11   C6   N8   C8      0.00   0.0  0
 50Z  CONST_09  C11   C10  C9   C8      0.00   0.0  0
 50Z  CONST_10  C10   C11  C6   N8      0.00   0.0  0
 50Z  CONST_11  C10   C9   C8   N8      0.00   0.0  0
 50Z  CONST_12  C5    C4   C2   N1    180.00   0.0  0
 50Z  CONST_13  N15   C14  N1   C2    180.00   0.0  0
 50Z  CONST_14  C14   N1   C2   N3    180.00   0.0  0
 50Z  CONST_15  S13   C4   C2   N3    180.00   0.0  0
 50Z  CONST_16  N15   C14  S13  C4    180.00   0.0  0
 50Z  CONST_17  C14   S13  C4   C5    180.00   0.0  0
 50Z  CONST_18  C8    N8   C6   C5    180.00   0.0  0
 50Z  CONST_19  C10   C11  C6   C5    180.00   0.0  0
 50Z  CONST_20  H8    C8   N8   C6    180.00   0.0  0
 50Z  CONST_21  H10   C10  C11  C6    180.00   0.0  0
 50Z  CONST_22  H11   C11  C6   N8    180.00   0.0  0
 50Z  CONST_23  H9    C9   C8   N8    180.00   0.0  0
 50Z  CONST_24  C16   N15  C14  N1      0.00   0.0  0
 50Z  CONST_25  C16   N15  C14  S13   180.00   0.0  0
 50Z  CONST_26  HN3   N3   C2   N1      0.00   0.0  0
 50Z  CONST_27  HN3A  N3   C2   N1    180.00   0.0  0
 50Z  CONST_28  HN15  N15  C14  N1    180.00   0.0  0
 50Z  Var_01    C6    C5   C4   C2   -179.39  30.0  2
 50Z  Var_02    N8    C6   C5   C4     -0.73  30.0  2
 50Z  Var_03    C17   C16  N15  C14    83.99  30.0  3
 50Z  Var_04    C18   C17  C16  N15   121.88  30.0  3
 50Z  Var_05    H18   C18  C17  C16   179.36   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
 50Z  plan-1  N1    0.020
 50Z  plan-1  C2    0.020
 50Z  plan-1  N3    0.020
 50Z  plan-1  C4    0.020
 50Z  plan-1  C5    0.020
 50Z  plan-1  S13   0.020
 50Z  plan-1  C14   0.020
 50Z  plan-1  N15   0.020
 50Z  plan-2  C5    0.020
 50Z  plan-2  C6    0.020
 50Z  plan-2  C8    0.020
 50Z  plan-2  N8    0.020
 50Z  plan-2  C9    0.020
 50Z  plan-2  C10   0.020
 50Z  plan-2  C11   0.020
 50Z  plan-2  H8    0.020
 50Z  plan-2  H9    0.020
 50Z  plan-2  H10   0.020
 50Z  plan-2  H11   0.020
 50Z  plan-3  C2    0.020
 50Z  plan-3  N3    0.020
 50Z  plan-3  HN3   0.020
 50Z  plan-3  HN3A  0.020
 50Z  plan-4  C14   0.020
 50Z  plan-4  N15   0.020
 50Z  plan-4  C16   0.020
 50Z  plan-4  HN15  0.020
 50Z  plan-5  C4    0.020
 50Z  plan-5  C5    0.020
 50Z  plan-5  C6    0.020
 50Z  plan-5  O12   0.020
 50Z  plan-6  C16   0.020
 50Z  plan-6  C17   0.020
 50Z  plan-6  C18   0.020
 50Z  plan-6  H17   0.020
 50Z  plan-6  H18   0.020
 50Z  plan-6  H18A  0.020

