# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:45:19 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: N-ethyl-N'-1,3-thiazol-2-ylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1sccn1
#
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
 N5V  N5V  N-ethyl-N'-1,3-thiazol-2-ylurea  ligand  20  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N5V
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
 N5V  N1  N  NH1   0  -0.734  -0.1434   0.8251  -0.0510
 N5V  C4  C  CR15  0  -0.023   3.3468   0.9153  -0.0406
 N5V  C5  C  CR15  0  -0.521   3.4052  -0.4348  -0.0105
 N5V  N   N  NH1   0  -0.675  -2.3910   0.3712  -0.0463
 N5V  C   C  CH3   0  -0.704  -4.8217   0.3498   0.0214
 N5V  O   O  O     0  -0.517  -0.8774  -1.3167  -0.0043
 N5V  C1  C  CH2   0  -0.256  -3.5598  -0.4885  -0.0460
 N5V  C2  C  C     0   0.766  -1.1449  -0.1228  -0.0332
 N5V  C3  C  CR5   0   0.302   1.1915   0.5280  -0.0396
 N5V  N2  N  N     0  -0.433   2.0917   1.4598  -0.0573
 N5V  S   S  S2    0   0.210   1.8076  -1.0925  -0.0016
 N5V  H1  H  HNH1  0   0.421  -0.3644   1.8110  -0.0650
 N5V  H2  H  HCR5  0   0.268   4.2054   1.5714  -0.0524
 N5V  H3  H  HCR5  0   0.297   4.2751  -1.0717   0.0083
 N5V  H4  H  HNH1  0   0.406  -2.5336   1.3669  -0.1061
 N5V  H5  H  HCH3  0   0.236  -4.9003   1.0208  -0.8350
 N5V  H6  H  HCH3  0   0.248  -5.6977  -0.2967   0.0180
 N5V  H7  H  HCH3  0   0.236  -4.8521   0.9495   0.9319
 N5V  H8  H  HCH2  0   0.236  -3.5719  -1.1087  -0.9458
 N5V  H9  H  HCH2  0   0.238  -3.5188  -1.1659   0.8092

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
 N5V  C5  C4  aromatic  1.352  0.020  1.352
 N5V  C5  S   aromatic  1.728  0.020  1.728
 N5V  C4  N2  aromatic  1.368  0.020  1.368
 N5V  N2  C3  aromatic  1.296  0.020  1.296
 N5V  S   C3  aromatic  1.734  0.020  1.734
 N5V  C3  N1  single    1.368  0.020  1.368
 N5V  N1  C2  single    1.379  0.020  1.379
 N5V  O   C2  double    1.224  0.020  1.224
 N5V  C2  N   single    1.341  0.020  1.341
 N5V  N   C1  single    1.451  0.020  1.451
 N5V  C1  C   single    1.517  0.020  1.517
 N5V  N1  H1  single    0.860  0.020  1.020
 N5V  C4  H2  single    0.930  0.020  1.080
 N5V  C5  H3  single    0.930  0.020  1.080
 N5V  N   H4  single    0.860  0.020  1.020
 N5V  C   H5  single    0.970  0.020  1.090
 N5V  C   H6  single    0.970  0.020  1.090
 N5V  C   H7  single    0.970  0.020  1.090
 N5V  C1  H8  single    0.970  0.020  1.090
 N5V  C1  H9  single    0.970  0.020  1.090

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
 N5V  H1  N1  C3  115.19  3.000
 N5V  H1  N1  C2  120.80  3.000
 N5V  C3  N1  C2  124.01  3.000
 N5V  H2  C4  N2  119.14  3.000
 N5V  H2  C4  C5  124.92  3.000
 N5V  N2  C4  C5  115.94  3.000
 N5V  H3  C5  S   121.40  3.000
 N5V  H3  C5  C4  128.69  3.000
 N5V  S   C5  C4  109.90  3.000
 N5V  H4  N   C2  119.76  3.000
 N5V  H4  N   C1  118.13  3.000
 N5V  C2  N   C1  122.03  3.000
 N5V  H7  C   H6  107.86  3.000
 N5V  H7  C   H5  108.38  3.000
 N5V  H6  C   H5  107.75  3.000
 N5V  H7  C   C1  111.37  3.000
 N5V  H6  C   C1  109.94  3.000
 N5V  H5  C   C1  111.41  3.000
 N5V  H9  C1  H8  107.05  3.000
 N5V  H9  C1  C   109.84  3.000
 N5V  H8  C1  C   109.95  3.000
 N5V  H9  C1  N   109.73  3.000
 N5V  H8  C1  N   110.18  3.000
 N5V  C   C1  N   110.04  3.000
 N5V  O   C2  N   124.26  3.000
 N5V  N   C2  N1  114.93  3.000
 N5V  O   C2  N1  120.81  3.000
 N5V  S   C3  N2  115.18  3.000
 N5V  S   C3  N1  123.37  3.000
 N5V  N2  C3  N1  121.45  3.000
 N5V  C3  N2  C4  110.54  3.000
 N5V  C3  S   C5   88.43  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
 N5V  CONST_01  C3  S   C5  C4    0.00   0.0  0
 N5V  CONST_02  S   C3  N2  C4    0.00   0.0  0
 N5V  CONST_03  C3  N2  C4  C5    0.00   0.0  0
 N5V  CONST_04  N2  C3  S   C5    0.00   0.0  0
 N5V  CONST_05  S   C5  C4  N2    0.00   0.0  0
 N5V  CONST_06  C4  N2  C3  N1  180.00   0.0  0
 N5V  CONST_07  C5  S   C3  N1  180.00   0.0  0
 N5V  CONST_08  H2  C4  N2  C3  180.00   0.0  0
 N5V  CONST_09  H3  C5  S   C3  180.00   0.0  0
 N5V  CONST_10  N2  C3  N1  C2  180.00   0.0  0
 N5V  CONST_11  S   C3  N1  C2    0.00   0.0  0
 N5V  CONST_12  H1  N1  C3  N2    0.00   0.0  0
 N5V  CONST_13  C3  N1  C2  O     0.00   0.0  0
 N5V  CONST_14  C3  N1  C2  N   180.00   0.0  0
 N5V  CONST_15  C1  N   C2  O     0.00   0.0  0
 N5V  CONST_16  C1  N   C2  N1  180.00   0.0  0
 N5V  CONST_17  H4  N   C2  O   180.00   0.0  0
 N5V  Var_01    C2  N   C1  C   176.62  30.0  1
 N5V  Var_02    H5  C   C1  N    60.42  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
 N5V  plan-1  N1  0.020
 N5V  plan-1  C4  0.020
 N5V  plan-1  C5  0.020
 N5V  plan-1  C3  0.020
 N5V  plan-1  N2  0.020
 N5V  plan-1  S   0.020
 N5V  plan-1  H2  0.020
 N5V  plan-1  H3  0.020
 N5V  plan-2  N1  0.020
 N5V  plan-2  N   0.020
 N5V  plan-2  O   0.020
 N5V  plan-2  C1  0.020
 N5V  plan-2  C2  0.020
 N5V  plan-2  C3  0.020
 N5V  plan-2  H1  0.020
 N5V  plan-2  H4  0.020

