# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:16:07 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-piperidin-1-yl-1,3-thiazol-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1csc(n1)N2CCCCC2
#
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
 5IM  5IM  2-piperidin-1-yl-1,3-thiazol-4-amine  ligand  25  12  .  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_5IM
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
 5IM  C1    C  CR15  0  -0.615  -2.8599   0.7689   0.2361
 5IM  C2    C  CR5   0   0.485  -2.6537  -0.5498  -0.0317
 5IM  C3    C  CR5   0   0.338  -0.5347   0.0669  -0.0175
 5IM  C4    C  CH2   0  -0.445   3.6793  -0.2979  -0.1861
 5IM  C5    C  CH2   0  -0.437   3.0186   0.9130   0.4570
 5IM  C6    C  CH2   0  -0.443   2.7729  -1.5126  -0.0482
 5IM  C7    C  CH2   0  -0.305   1.6343   1.1641  -0.1212
 5IM  C8    C  CH2   0  -0.294   1.3981  -1.2377  -0.6331
 5IM  N9    N  N     0  -0.492  -1.3493  -0.9356  -0.1779
 5IM  N10   N  NT    0  -0.479   0.8128  -0.0337  -0.0550
 5IM  N11   N  NH2   0  -0.843  -3.6227  -1.5124  -0.2274
 5IM  S12   S  S2    0   0.123  -1.3306   1.5918   0.2831
 5IM  H1    H  HCR5  0   0.283  -3.7871   1.2937   0.3975
 5IM  H111  H  HNH2  0   0.376  -4.5272  -1.2763   0.1494
 5IM  H112  H  HNH2  0   0.374  -3.3388  -2.4349   0.0652
 5IM  H42C  H  HCH2  0   0.240   4.6517  -0.4893   0.2716
 5IM  H51C  H  HCH2  0   0.227   2.9336   0.7581   1.5363
 5IM  H52C  H  HCH2  0   0.243   3.6214   1.8113   0.3101
 5IM  H61C  H  HCH2  0   0.241   3.1991  -2.3785  -0.5583
 5IM  H62C  H  HCH2  0   0.224   2.6705  -1.7814   1.0071
 5IM  H71C  H  HCH2  0   0.259   1.1577   1.9631   0.4491
 5IM  H72C  H  HCH2  0   0.234   1.7174   1.5094  -1.1604
 5IM  H81C  H  HCH2  0   0.225   1.4741  -1.1218  -1.7227
 5IM  H82C  H  HCH2  0   0.264   0.7282  -2.0724  -0.4433
 5IM  H41C  H  HCH2  0   0.218   3.8631  -0.0960  -1.2466

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
 5IM  C1   C2    aromatic  1.361  0.020  1.361
 5IM  C1   S12   aromatic  1.737  0.020  1.737
 5IM  C2   N9    aromatic  1.368  0.020  1.368
 5IM  C2   N11   single    1.380  0.020  1.380
 5IM  C3   N9    aromatic  1.302  0.020  1.302
 5IM  C3   N10   single    1.352  0.020  1.352
 5IM  C3   S12   aromatic  1.746  0.020  1.746
 5IM  C4   C5    single    1.522  0.020  1.522
 5IM  C4   C6    single    1.522  0.020  1.522
 5IM  C5   C7    single    1.521  0.020  1.521
 5IM  C6   C8    single    1.519  0.020  1.519
 5IM  C7   N10   single    1.454  0.020  1.454
 5IM  C8   N10   single    1.458  0.020  1.458
 5IM  C1   H1    single    0.930  0.020  1.080
 5IM  N11  H111  single    0.890  0.020  1.040
 5IM  N11  H112  single    0.890  0.020  1.040
 5IM  C4   H41C  single    0.970  0.020  1.090
 5IM  C4   H42C  single    0.970  0.020  1.090
 5IM  C5   H51C  single    0.970  0.020  1.090
 5IM  C5   H52C  single    0.970  0.020  1.090
 5IM  C6   H61C  single    0.970  0.020  1.090
 5IM  C6   H62C  single    0.970  0.020  1.090
 5IM  C7   H71C  single    0.970  0.020  1.090
 5IM  C7   H72C  single    0.970  0.020  1.090
 5IM  C8   H81C  single    0.970  0.020  1.090
 5IM  C8   H82C  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
 5IM  H1    C1   S12   121.51  3.000
 5IM  H1    C1   C2    129.17  3.000
 5IM  S12   C1   C2    109.32  3.000
 5IM  N11   C2   N9    117.24  3.000
 5IM  N11   C2   C1    126.68  3.000
 5IM  N9    C2   C1    116.02  3.000
 5IM  S12   C3   N10   121.61  3.000
 5IM  S12   C3   N9    114.11  3.000
 5IM  N10   C3   N9    124.27  3.000
 5IM  H42C  C4   H41C  106.79  3.000
 5IM  H42C  C4   C6    110.65  3.000
 5IM  H41C  C4   C6    109.57  3.000
 5IM  H42C  C4   C5    110.43  3.000
 5IM  H41C  C4   C5    109.60  3.000
 5IM  C6    C4   C5    109.76  3.000
 5IM  H52C  C5   H51C  106.99  3.000
 5IM  H52C  C5   C7    108.39  3.000
 5IM  H51C  C5   C7    109.14  3.000
 5IM  H52C  C5   C4    110.98  3.000
 5IM  H51C  C5   C4    109.76  3.000
 5IM  C7    C5   C4    111.46  3.000
 5IM  H62C  C6   H61C  107.01  3.000
 5IM  H62C  C6   C8    109.34  3.000
 5IM  H61C  C6   C8    108.48  3.000
 5IM  H62C  C6   C4    109.84  3.000
 5IM  H61C  C6   C4    110.99  3.000
 5IM  C8    C6   C4    111.08  3.000
 5IM  H72C  C7   H71C  107.30  3.000
 5IM  H72C  C7   N10   110.17  3.000
 5IM  H71C  C7   N10   109.43  3.000
 5IM  H72C  C7   C5    110.04  3.000
 5IM  H71C  C7   C5    108.64  3.000
 5IM  N10   C7   C5    111.16  3.000
 5IM  H82C  C8   H81C  107.28  3.000
 5IM  H82C  C8   N10   108.51  3.000
 5IM  H81C  C8   N10   109.51  3.000
 5IM  H82C  C8   C6    110.58  3.000
 5IM  H81C  C8   C6    109.78  3.000
 5IM  N10   C8   C6    111.10  3.000
 5IM  C3    N9   C2    111.49  3.000
 5IM  C8    N10  C7    115.81  3.000
 5IM  C8    N10  C3    118.20  3.000
 5IM  C7    N10  C3    120.21  3.000
 5IM  H112  N11  H111  111.00  3.000
 5IM  H112  N11  C2    113.54  3.000
 5IM  H111  N11  C2    114.45  3.000
 5IM  C3    S12  C1     89.02  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
 5IM  CONST_01  C3   N9   C2   C1      0.00   0.0  0
 5IM  CONST_02  N9   C3   S12  C1      0.00   0.0  0
 5IM  CONST_03  C3   S12  C1   C2      0.00   0.0  0
 5IM  CONST_04  S12  C3   N9   C2      0.00   0.0  0
 5IM  CONST_05  S12  C1   C2   N9      0.00   0.0  0
 5IM  CONST_06  N10  C3   S12  C1    180.00   0.0  0
 5IM  CONST_07  N10  C3   N9   C2    180.00   0.0  0
 5IM  CONST_08  N11  C2   N9   C3    180.00   0.0  0
 5IM  CONST_09  S12  C1   C2   N11   180.00   0.0  0
 5IM  CONST_10  H1   C1   S12  C3    180.00   0.0  0
 5IM  Var_01    C5   C7   N10  C3    154.49  30.0  1
 5IM  Var_02    C6   C8   N10  C3   -153.34  30.0  1
 5IM  Var_03    N10  C7   C5   C4     52.95  30.0  1
 5IM  Var_04    N10  C8   C6   C4    -53.85  30.0  1
 5IM  Var_05    C8   C6   C4   C5     55.63  30.0  1
 5IM  Var_06    C7   C5   C4   C6    -55.23  30.0  1
 5IM  Var_07    N9   C3   N10  C7    168.23  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
 5IM  plan-1  C1    0.020
 5IM  plan-1  C2    0.020
 5IM  plan-1  C3    0.020
 5IM  plan-1  N9    0.020
 5IM  plan-1  N10   0.020
 5IM  plan-1  N11   0.020
 5IM  plan-1  S12   0.020
 5IM  plan-1  H1    0.020
 5IM  plan-2  C2    0.020
 5IM  plan-2  N11   0.020
 5IM  plan-2  H111  0.020
 5IM  plan-2  H112  0.020

