# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:06:55 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-(aminomethyl)-1,3-thiazole-4-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1scc(n1)C(N)=N
#
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
 02C  02C  2-(aminomethyl)-1,3-thiazole-4-carboximidamide  ligand  18  10  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_02C
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
 02C  C1    C  CR15  0  -0.521  -0.5732   1.4461  -0.1055
 02C  C2    C  CR5   0   0.311  -0.9619   0.1449  -0.0062
 02C  N3    N  N     0  -0.402   0.0470  -0.7458   0.2195
 02C  C4    C  CR5   0   0.058   1.1982  -0.1621   0.2998
 02C  S5    S  S2    0   0.248   1.1159   1.5527   0.0965
 02C  C6    C  C     0   0.322  -2.3639  -0.3248  -0.1102
 02C  C7    C  CH2   0  -0.362   2.5060  -0.8666   0.4834
 02C  N8    N  NH2   0  -0.789   3.0134  -1.3275  -0.8016
 02C  N28   N  N     0  -0.666  -3.2841   0.5455  -0.2874
 02C  N29   N  NH2   0  -0.826  -2.5057  -1.6701  -0.0308
 02C  H1    H  HCR5  0   0.309  -1.1898   2.3140  -0.2736
 02C  H71   H  HCH2  0   0.229   3.1942  -0.2137   1.0333
 02C  H72   H  HCH2  0   0.262   2.3225  -1.7353   1.1167
 02C  HN8   H  HNH2  0   0.347   3.3420  -0.5346  -1.3390
 02C  HN28  H  H     0   0.324  -4.1985   0.1061  -0.3407
 02C  H291  H  HNH2  0   0.398  -1.7293  -2.2288   0.2811
 02C  H292  H  HNH2  0   0.395  -3.4227  -2.0638   0.0957
 02C  H2    H  HNH2  0   0.361   3.8290  -1.9038  -0.6369

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
 02C  C1   C2    aromatic  1.362  0.020  1.362
 02C  C1   S5    aromatic  1.704  0.020  1.704
 02C  C1   H1    single    0.930  0.020  1.080
 02C  C2   N3    aromatic  1.365  0.020  1.365
 02C  C2   C6    single    1.482  0.020  1.482
 02C  N3   C4    aromatic  1.293  0.020  1.293
 02C  C4   S5    aromatic  1.729  0.020  1.729
 02C  C4   C7    single    1.497  0.020  1.497
 02C  C6   N28   double    1.279  0.020  1.279
 02C  C6   N29   single    1.355  0.020  1.355
 02C  C7   N8    single    1.456  0.020  1.456
 02C  C7   H71   single    0.970  0.020  1.090
 02C  C7   H72   single    0.970  0.020  1.090
 02C  N8   HN8   single    0.890  0.020  1.040
 02C  N28  HN28  single    0.890  0.020  1.040
 02C  N29  H291  single    0.890  0.020  1.040
 02C  N29  H292  single    0.890  0.020  1.040
 02C  N8   H2    single    0.890  0.020  1.040

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
 02C  H1    C1   S5    122.35  3.000
 02C  H1    C1   C2    128.14  3.000
 02C  S5    C1   C2    109.51  3.000
 02C  C6    C2   N3    120.27  3.000
 02C  C6    C2   C1    124.59  3.000
 02C  N3    C2   C1    115.14  3.000
 02C  C4    N3   C2    111.95  3.000
 02C  C7    C4   S5    121.52  3.000
 02C  C7    C4   N3    124.96  3.000
 02C  S5    C4   N3    113.46  3.000
 02C  C4    S5   C1     89.95  3.000
 02C  N29   C6   N28   127.48  3.000
 02C  N29   C6   C2    114.17  3.000
 02C  N28   C6   C2    118.34  3.000
 02C  H72   C7   H71   106.78  3.000
 02C  H72   C7   N8    108.60  3.000
 02C  H71   C7   N8    114.35  3.000
 02C  H72   C7   C4    107.41  3.000
 02C  H71   C7   C4    109.24  3.000
 02C  N8    C7   C4    110.19  3.000
 02C  H2    N8   HN8   105.70  3.000
 02C  H2    N8   C7    108.50  3.000
 02C  HN8   N8   C7    109.48  3.000
 02C  HN28  N28  C6    111.14  3.000
 02C  H292  N29  H291  116.57  3.000
 02C  H292  N29  C6    119.42  3.000
 02C  H291  N29  C6    119.26  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
 02C  CONST_01  C4    N3   C2  C1    0.00   0.0  0
 02C  CONST_02  N3    C4   S5  C1    0.00   0.0  0
 02C  CONST_03  C4    S5   C1  C2    0.00   0.0  0
 02C  CONST_04  S5    C4   N3  C2    0.00   0.0  0
 02C  CONST_05  S5    C1   C2  N3    0.00   0.0  0
 02C  CONST_06  C7    C4   S5  C1  180.00   0.0  0
 02C  CONST_07  C7    C4   N3  C2  180.00   0.0  0
 02C  CONST_08  C6    C2   N3  C4  180.00   0.0  0
 02C  CONST_09  C6    C2   C1  S5  180.00   0.0  0
 02C  CONST_10  H1    C1   C2  N3  180.00   0.0  0
 02C  CONST_11  HN28  N28  C6  C2  180.00   0.0  0
 02C  CONST_12  H291  N29  C6  C2    0.00   0.0  0
 02C  CONST_13  H292  N29  C6  C2  180.00   0.0  0
 02C  Var_01    N28   C6   C2  C1   -1.01  30.0  2
 02C  Var_02    N8    C7   C4  N3   83.64  30.0  2
 02C  Var_03    HN8   N8   C7  C4   72.56  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
 02C  plan-1  C1    0.020
 02C  plan-1  C2    0.020
 02C  plan-1  N3    0.020
 02C  plan-1  C4    0.020
 02C  plan-1  S5    0.020
 02C  plan-1  C6    0.020
 02C  plan-1  C7    0.020
 02C  plan-1  H1    0.020
 02C  plan-2  C2    0.020
 02C  plan-2  C6    0.020
 02C  plan-2  N28   0.020
 02C  plan-2  N29   0.020
 02C  plan-2  HN28  0.020
 02C  plan-2  H291  0.020
 02C  plan-2  H292  0.020

