# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:02:02 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(CN2CCNCC2)cn1
#
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
 NSV  NSV  1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine  ligand  28  13  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NSV
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
 NSV  N1   N  N     0  -0.383   3.0302  -0.6585  -1.0748
 NSV  N3   N  NH1   0  -0.580  -3.8945  -0.6885   0.8223
 NSV  C4   C  CR5   0  -0.212   0.9163   0.2620  -0.8812
 NSV  C5   C  CH2   0  -0.322  -0.4437   0.7702  -1.2180
 NSV  C6   C  CH2   0  -0.288  -2.6673   1.1108  -0.3833
 NSV  C7   C  CH2   0  -0.322  -3.6420   0.7397   0.7261
 NSV  C8   C  CH2   0  -0.320  -2.6415  -1.4230   0.8831
 NSV  C1   C  CH3   0  -0.724   4.1532  -0.5982   1.1215
 NSV  C2   C  CR5   0   0.065   3.0248  -0.3530   0.1825
 NSV  C3   C  CR15  0  -0.056   1.8487  -0.3193  -1.6761
 NSV  C9   C  CH2   0  -0.284  -1.6637  -1.0518  -0.2231
 NSV  N2   N  NT    0  -0.420  -1.4204   0.3812  -0.2231
 NSV  S1   S  S2    0   0.203   1.5478   0.3801   0.7185
 NSV  H6   H  HCH2  0   0.262  -0.4223   1.8634  -1.2598
 NSV  H7   H  HCH2  0   0.222  -0.7023   0.4239  -2.2326
 NSV  H8   H  HCH2  0   0.190  -3.1334   0.9036  -1.3631
 NSV  H9   H  HCH2  0   0.235  -2.4589   2.1836  -0.3476
 NSV  H10  H  HCH2  0   0.237  -4.5875   1.2633   0.5732
 NSV  H11  H  HCH2  0   0.219  -3.2346   1.0815   1.6827
 NSV  H12  H  HCH2  0   0.219  -2.1725  -1.2243   1.8521
 NSV  H13  H  HCH2  0   0.236  -2.8513  -2.4934   0.8412
 NSV  H14  H  HCH3  0   0.262   3.8395  -1.2054   1.9710
 NSV  H15  H  HCH3  0   0.263   4.9533  -1.1203   0.6014
 NSV  H16  H  HCH3  0   0.263   4.5515   0.3366   1.5170
 NSV  H18  H  HCR5  0   0.265   1.7054  -0.5230  -2.7288
 NSV  H20  H  HCH2  0   0.238  -0.7205  -1.5813  -0.0684
 NSV  H21  H  HCH2  0   0.191  -2.0653  -1.3857  -1.1969
 NSV  H3   H  HNH1  0   0.339  -4.4108  -0.9881   0.0024

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
 NSV  C1  C2   single    1.488  0.020  1.488
 NSV  C2  S1   aromatic  1.734  0.020  1.734
 NSV  C2  N1   aromatic  1.294  0.020  1.294
 NSV  S1  C4   aromatic  1.724  0.020  1.724
 NSV  N1  C3   aromatic  1.368  0.020  1.368
 NSV  C4  C3   aromatic  1.356  0.020  1.356
 NSV  C4  C5   single    1.490  0.020  1.490
 NSV  C5  N2   single    1.447  0.020  1.447
 NSV  N2  C6   single    1.454  0.020  1.454
 NSV  N2  C9   single    1.454  0.020  1.454
 NSV  C6  C7   single    1.523  0.020  1.523
 NSV  C9  C8   single    1.522  0.020  1.522
 NSV  C8  N3   single    1.454  0.020  1.454
 NSV  C7  N3   single    1.454  0.020  1.454
 NSV  N3  H3   single    0.890  0.020  1.040
 NSV  C5  H6   single    0.970  0.020  1.090
 NSV  C5  H7   single    0.970  0.020  1.090
 NSV  C6  H8   single    0.970  0.020  1.090
 NSV  C6  H9   single    0.970  0.020  1.090
 NSV  C7  H10  single    0.970  0.020  1.090
 NSV  C7  H11  single    0.970  0.020  1.090
 NSV  C8  H12  single    0.970  0.020  1.090
 NSV  C8  H13  single    0.970  0.020  1.090
 NSV  C1  H14  single    0.970  0.020  1.090
 NSV  C1  H15  single    0.970  0.020  1.090
 NSV  C1  H16  single    0.970  0.020  1.090
 NSV  C3  H18  single    0.930  0.020  1.080
 NSV  C9  H20  single    0.970  0.020  1.090
 NSV  C9  H21  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
 NSV  C3   N1  C2   111.40  3.000
 NSV  H3   N3  C8   108.87  3.000
 NSV  H3   N3  C7   108.98  3.000
 NSV  C8   N3  C7   110.45  3.000
 NSV  S1   C4  C3   108.75  3.000
 NSV  C3   C4  C5   129.88  3.000
 NSV  S1   C4  C5   121.37  3.000
 NSV  H7   C5  H6   106.45  3.000
 NSV  H7   C5  N2   112.94  3.000
 NSV  H6   C5  N2   107.93  3.000
 NSV  H7   C5  C4   108.34  3.000
 NSV  H6   C5  C4   109.36  3.000
 NSV  N2   C5  C4   111.64  3.000
 NSV  H9   C6  H8   107.07  3.000
 NSV  H9   C6  N2   108.99  3.000
 NSV  H8   C6  N2   111.44  3.000
 NSV  H9   C6  C7   109.72  3.000
 NSV  H8   C6  C7   109.29  3.000
 NSV  N2   C6  C7   110.27  3.000
 NSV  H11  C7  H10  107.16  3.000
 NSV  H11  C7  C6   108.81  3.000
 NSV  H10  C7  C6   109.60  3.000
 NSV  H11  C7  N3   108.28  3.000
 NSV  H10  C7  N3   109.28  3.000
 NSV  C6   C7  N3   113.51  3.000
 NSV  H13  C8  H12  107.11  3.000
 NSV  H13  C8  C9   109.56  3.000
 NSV  H12  C8  C9   108.89  3.000
 NSV  H13  C8  N3   109.15  3.000
 NSV  H12  C8  N3   108.33  3.000
 NSV  C9   C8  N3   113.58  3.000
 NSV  H16  C1  H15  108.43  3.000
 NSV  H16  C1  H14  107.45  3.000
 NSV  H15  C1  H14  108.47  3.000
 NSV  H16  C1  C2   111.38  3.000
 NSV  H15  C1  C2   109.58  3.000
 NSV  H14  C1  C2   111.42  3.000
 NSV  S1   C2  C1   121.37  3.000
 NSV  S1   C2  N1   113.81  3.000
 NSV  C1   C2  N1   124.82  3.000
 NSV  H18  C3  C4   124.06  3.000
 NSV  H18  C3  N1   119.69  3.000
 NSV  C4   C3  N1   116.25  3.000
 NSV  H21  C9  H20  106.98  3.000
 NSV  H21  C9  N2   111.02  3.000
 NSV  H20  C9  N2   109.47  3.000
 NSV  H21  C9  C8   109.46  3.000
 NSV  H20  C9  C8   109.47  3.000
 NSV  N2   C9  C8   110.36  3.000
 NSV  C9   N2  C6   110.57  3.000
 NSV  C9   N2  C5   112.20  3.000
 NSV  C6   N2  C5   111.60  3.000
 NSV  C2   S1  C4    89.78  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
 NSV  CONST_01  C4   S1  C2  N1     0.00   0.0  0
 NSV  CONST_02  S1   C4  C3  N1     0.00   0.0  0
 NSV  CONST_03  C2   N1  C3  C4     0.00   0.0  0
 NSV  CONST_04  C3   C4  S1  C2     0.00   0.0  0
 NSV  CONST_05  S1   C2  N1  C3     0.00   0.0  0
 NSV  CONST_06  C5   C4  C3  N1   180.00   0.0  0
 NSV  CONST_07  C1   C2  S1  C4   180.00   0.0  0
 NSV  CONST_08  C2   S1  C4  C5   180.00   0.0  0
 NSV  CONST_09  C3   N1  C2  C1   180.00   0.0  0
 NSV  CONST_10  H18  C3  N1  C2   180.00   0.0  0
 NSV  Var_01    N2   C9  C8  N3    54.98  30.0  1
 NSV  Var_02    N2   C6  C7  N3   -55.30  30.0  1
 NSV  Var_03    C8   C9  N2  C6   -57.57  30.0  1
 NSV  Var_04    C8   N3  C7  C6    51.27  30.0  1
 NSV  Var_05    C9   N2  C6  C7    57.71  30.0  1
 NSV  Var_06    C9   C8  N3  C7   -51.11  30.0  1
 NSV  Var_07    C6   N2  C5  C4   167.30  30.0  3
 NSV  Var_08    N2   C5  C4  C3   136.24  30.0  2
 NSV  Var_09    H14  C1  C2  N1  -123.18  30.0  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
 NSV  plan-1  N1   0.020
 NSV  plan-1  C4   0.020
 NSV  plan-1  C5   0.020
 NSV  plan-1  C1   0.020
 NSV  plan-1  C2   0.020
 NSV  plan-1  C3   0.020
 NSV  plan-1  S1   0.020
 NSV  plan-1  H18  0.020

