#loop_
#_software
#_version
#_purpose
#acedrg                           188              "dictionary generator"                  
#acedrg_database                11                 "data source"                           
#rdkit                         2017.03.2           "chemistry perception"
#refmac5                       5.8.0158            "optimization tool"                     
#
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
TMP     TMP     .              non-polymer     8     4     .     
#
data_comp_TMP
#
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.x
_chem_comp_atom.y
_chem_comp_atom.z
TMP     C1      C       C2      0       -1.170      0.213       0.015       
TMP     C2      C       C1      0       -0.034      -0.444      0.030       
TMP     C3      C       C1      0       1.182       0.109       -0.132      
TMP     O1      O       O       0       2.231       -0.503      -0.118      
TMP     H1      H       H       0       -1.989      -0.248      0.138       
TMP     H2      H       H       0       -1.179      1.152       -0.118      
TMP     H3      H       H       0       -0.076      -1.376      0.166       
TMP     H4      H       H       0       1.216       1.062       -0.270      
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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
TMP          C1          C2      DOUBLE       n     1.308   0.020
TMP          C2          C3      SINGLE       n     1.340   0.020
TMP          C3          O1      DOUBLE       n     1.215   0.011
TMP          C1          H1      SINGLE       n     0.948   0.020
TMP          C1          H2      SINGLE       n     0.948   0.020
TMP          C2          H3      SINGLE       n     0.943   0.020
TMP          C3          H4      SINGLE       n     0.962   0.020
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
TMP          C2          C1          H1     120.263    1.50
TMP          C2          C1          H2     120.263    1.50
TMP          H1          C1          H2     119.473    2.15
TMP          C1          C2          C3     123.966    3.00
TMP          C1          C2          H3     118.079    2.55
TMP          C3          C2          H3     117.954    1.61
TMP          C2          C3          O1     125.129    1.73
TMP          C2          C3          H4     116.757    2.05
TMP          O1          C3          H4     118.106    1.50
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
TMP             sp2_sp2_1          H1          C1          C2          C3     180.000   10.00     2
TMP             sp2_sp2_5          C1          C2          C3          O1     180.000   10.00     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
TMP    plan-1          C1   0.020
TMP    plan-1          C2   0.020
TMP    plan-1          H1   0.020
TMP    plan-1          H2   0.020
TMP    plan-2          C1   0.020
TMP    plan-2          C2   0.020
TMP    plan-2          C3   0.020
TMP    plan-2          H3   0.020
TMP    plan-3          C2   0.020
TMP    plan-3          C3   0.020
TMP    plan-3          H4   0.020
TMP    plan-3          O1   0.020
