# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:37:06 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2
#
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
 Z60  Z60  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone'  ligand  28  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 PERFECT
;

data_comp_Z60
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
 Z60  CL    CL  CL    0  -0.065  -4.7846   2.1909   0.4188
 Z60  N1    N   N     0  -0.475   2.8378  -1.0302   0.1227
 Z60  C2    C   CR5   0   0.590   1.7247  -1.7106  -0.2325
 Z60  N3    N   NH2   0  -0.822   1.8596  -2.9270  -0.7492
 Z60  C4    C   CR5   0  -0.484   0.4944  -1.0514  -0.0282
 Z60  C6    C   CR5   0  -0.303  -2.0295  -0.8380  -0.1518
 Z60  O7    O   O     0  -0.491  -0.8863  -2.7526  -0.7913
 Z60  S8    S   S2    0   0.139   0.8387   0.5191   0.6967
 Z60  C9    C   CR5   0   0.380   2.5380   0.1409   0.6202
 Z60  N10   N   NH1   0  -0.634   3.4408   1.0032   1.0693
 Z60  C11   C   CH2   0  -0.366   4.8714   0.7585   0.9912
 Z60  C12   C   C1    0  -0.170   5.4380   1.1085  -0.3519
 Z60  C13   C   C2    0  -0.520   6.3868   2.0172  -0.5359
 Z60  S14   S   S2    0   0.276  -2.1523   0.8698   0.1009
 Z60  C15   C   CR5   0  -0.236  -3.8624   0.7782   0.1734
 Z60  C16   C   CR15  0  -0.123  -4.3299  -0.4892   0.0102
 Z60  C17   C   CR15  0  -0.194  -3.2737  -1.4084  -0.1805
 Z60  H1N3  H   HNH2  0   0.404   2.7751  -3.3254  -0.8653
 Z60  H2N3  H   HNH2  0   0.417   1.0387  -3.4561  -0.9929
 Z60  HN10  H   HNH1  0   0.419   3.1417   1.9216   1.3550
 Z60  H111  H   HCH2  0   0.278   5.3443   1.3507   1.7737
 Z60  H211  H   HCH2  0   0.269   5.0521  -0.2923   1.2206
 Z60  H112  H   H     0   0.256   5.0328   0.5643  -1.1993
 Z60  H113  H   H     0   0.246   6.7826   2.2322  -1.5198
 Z60  H213  H   H     0   0.241   6.8090   2.5755   0.2915
 Z60  H16   H   HCR5  0   0.292  -5.3771  -0.7521   0.0238
 Z60  H17   H   HCR5  0   0.280  -3.4269  -2.4670  -0.3300
 Z60  C5    C   C     0   0.398  -0.7734  -1.6001  -0.3465

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
 Z60  N1   C2    aromatic  1.352  0.020  1.352
 Z60  C2   N3    single    1.328  0.020  1.328
 Z60  C2   C4    aromatic  1.411  0.020  1.411
 Z60  N3   H1N3  single    0.860  0.020  1.020
 Z60  N3   H2N3  single    0.860  0.020  1.020
 Z60  C4   C5    single    1.418  0.020  1.418
 Z60  C5   O7    double    1.240  0.020  1.240
 Z60  C5   C6    single    1.482  0.020  1.482
 Z60  C6   S14   aromatic  1.731  0.020  1.731
 Z60  S8   C4    aromatic  1.764  0.020  1.764
 Z60  C9   N1    aromatic  1.307  0.020  1.307
 Z60  C9   S8    aromatic  1.743  0.020  1.743
 Z60  N10  C9    single    1.327  0.020  1.327
 Z60  N10  HN10  single    0.860  0.020  1.020
 Z60  C11  N10   single    1.453  0.020  1.453
 Z60  C11  H111  single    0.970  0.020  1.090
 Z60  C11  H211  single    0.970  0.020  1.090
 Z60  C12  C11   single    1.499  0.020  1.499
 Z60  C12  H112  single    0.930  0.020  1.080
 Z60  C13  C12   double    1.327  0.020  1.327
 Z60  C13  H113  single    0.930  0.020  1.080
 Z60  C13  H213  single    0.930  0.020  1.080
 Z60  S14  C15   aromatic  1.714  0.020  1.714
 Z60  C15  CL    single    1.705  0.020  1.705
 Z60  C16  C15   aromatic  1.361  0.020  1.361
 Z60  C16  H16   single    0.930  0.020  1.080
 Z60  C17  C6    aromatic  1.369  0.020  1.369
 Z60  C17  C16   aromatic  1.413  0.020  1.413
 Z60  C17  H17   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
 Z60  C9    N1   C2    111.22  3.000
 Z60  C4    C2   N3    124.94  3.000
 Z60  C4    C2   N1    116.41  3.000
 Z60  N3    C2   N1    118.64  3.000
 Z60  H2N3  N3   H1N3  120.43  3.000
 Z60  H2N3  N3   C2    119.51  3.000
 Z60  H1N3  N3   C2    120.03  3.000
 Z60  S8    C4   C5    127.70  3.000
 Z60  S8    C4   C2    107.78  3.000
 Z60  C5    C4   C2    124.51  3.000
 Z60  C17   C6   S14   110.47  3.000
 Z60  C17   C6   C5    123.59  3.000
 Z60  S14   C6   C5    125.92  3.000
 Z60  C9    S8   C4     88.80  3.000
 Z60  N10   C9   S8    120.51  3.000
 Z60  N10   C9   N1    123.71  3.000
 Z60  S8    C9   N1    115.77  3.000
 Z60  HN10  N10  C11   117.46  3.000
 Z60  C11   N10  C9    122.82  3.000
 Z60  HN10  N10  C9    119.11  3.000
 Z60  H211  C11  H111  107.51  3.000
 Z60  H211  C11  C12   110.54  3.000
 Z60  H111  C11  C12   110.64  3.000
 Z60  C12   C11  N10   112.39  3.000
 Z60  H211  C11  N10   108.30  3.000
 Z60  H111  C11  N10   107.28  3.000
 Z60  H112  C12  C13   120.14  3.000
 Z60  C13   C12  C11   123.68  3.000
 Z60  H112  C12  C11   116.18  3.000
 Z60  H213  C13  H113  116.71  3.000
 Z60  H213  C13  C12   121.70  3.000
 Z60  H113  C13  C12   121.59  3.000
 Z60  C15   S14  C6     91.39  3.000
 Z60  C16   C15  S14   112.79  3.000
 Z60  C16   C15  CL    127.10  3.000
 Z60  S14   C15  CL    120.10  3.000
 Z60  H16   C16  C17   124.63  3.000
 Z60  C17   C16  C15   111.43  3.000
 Z60  H16   C16  C15   123.95  3.000
 Z60  H17   C17  C16   123.38  3.000
 Z60  H17   C17  C6    122.71  3.000
 Z60  C16   C17  C6    113.91  3.000
 Z60  O7    C5   C6    116.59  3.000
 Z60  C6    C5   C4    121.97  3.000
 Z60  O7    C5   C4    121.44  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
 Z60  CONST_01  S8    C4   C2   N1      0.00   0.0  0
 Z60  CONST_02  C4    S8   C9   N1      0.00   0.0  0
 Z60  CONST_03  S8    C9   N1   C2      0.00   0.0  0
 Z60  CONST_04  C9    S8   C4   C2      0.00   0.0  0
 Z60  CONST_05  C9    N1   C2   C4      0.00   0.0  0
 Z60  CONST_06  C16   C15  S14  C6      0.00   0.0  0
 Z60  CONST_07  C15   C16  C17  C6      0.00   0.0  0
 Z60  CONST_08  C16   C17  C6   S14     0.00   0.0  0
 Z60  CONST_09  C17   C16  C15  S14     0.00   0.0  0
 Z60  CONST_10  C17   C6   S14  C15     0.00   0.0  0
 Z60  CONST_11  C6    S14  C15  CL    180.00   0.0  0
 Z60  CONST_12  C17   C16  C15  CL    180.00   0.0  0
 Z60  CONST_13  C5    C4   C2   N1    180.00   0.0  0
 Z60  CONST_14  N10   C9   N1   C2    180.00   0.0  0
 Z60  CONST_15  C9    N1   C2   N3    180.00   0.0  0
 Z60  CONST_16  S8    C4   C2   N3    180.00   0.0  0
 Z60  CONST_17  N10   C9   S8   C4    180.00   0.0  0
 Z60  CONST_18  C9    S8   C4   C5    180.00   0.0  0
 Z60  CONST_19  C15   S14  C6   C5    180.00   0.0  0
 Z60  CONST_20  C16   C17  C6   C5    180.00   0.0  0
 Z60  CONST_21  H16   C16  C17  C6    180.00   0.0  0
 Z60  CONST_22  H17   C17  C6   S14   180.00   0.0  0
 Z60  CONST_23  C11   N10  C9   N1      0.00   0.0  0
 Z60  CONST_24  C11   N10  C9   S8    180.00   0.0  0
 Z60  CONST_25  H1N3  N3   C2   N1      0.00   0.0  0
 Z60  CONST_26  H2N3  N3   C2   N1    180.00   0.0  0
 Z60  CONST_27  HN10  N10  C9   N1    180.00   0.0  0
 Z60  Var_01    C6    C5   C4   C2   -177.81  30.0  2
 Z60  Var_02    S14   C6   C5   C4     15.54  30.0  2
 Z60  Var_03    C12   C11  N10  C9     82.55  30.0  2
 Z60  Var_04    C13   C12  C11  N10   120.01  30.0  1
 Z60  Var_05    H113  C13  C12  C11   179.01   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
 Z60  plan-1  N1    0.020
 Z60  plan-1  C2    0.020
 Z60  plan-1  N3    0.020
 Z60  plan-1  C4    0.020
 Z60  plan-1  S8    0.020
 Z60  plan-1  C9    0.020
 Z60  plan-1  N10   0.020
 Z60  plan-1  C5    0.020
 Z60  plan-2  CL    0.020
 Z60  plan-2  C6    0.020
 Z60  plan-2  S14   0.020
 Z60  plan-2  C15   0.020
 Z60  plan-2  C16   0.020
 Z60  plan-2  C17   0.020
 Z60  plan-2  H16   0.020
 Z60  plan-2  H17   0.020
 Z60  plan-2  C5    0.020
 Z60  plan-3  C2    0.020
 Z60  plan-3  N3    0.020
 Z60  plan-3  H1N3  0.020
 Z60  plan-3  H2N3  0.020
 Z60  plan-4  C9    0.020
 Z60  plan-4  N10   0.020
 Z60  plan-4  C11   0.020
 Z60  plan-4  HN10  0.020
 Z60  plan-5  C4    0.020
 Z60  plan-5  C6    0.020
 Z60  plan-5  O7    0.020
 Z60  plan-5  C5    0.020
 Z60  plan-6  C11   0.020
 Z60  plan-6  C12   0.020
 Z60  plan-6  C13   0.020
 Z60  plan-6  H112  0.020
 Z60  plan-6  H113  0.020
 Z60  plan-6  H213  0.020

