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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
TMO TMO 'trimethylamine oxide ' non-polymer 14 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMO
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TMO OAE O O -1.000 0.000 0.000 0.000
TMO NAC N NT 1.000 -1.207 0.000 0.827
TMO CAB C CH3 0.000 -2.297 -0.668 0.102
TMO HABB H H 0.000 -2.018 -1.666 -0.114
TMO HABA H H 0.000 -3.171 -0.668 0.700
TMO HAB H H 0.000 -2.489 -0.152 -0.803
TMO CAD C CH3 0.000 -0.942 -0.717 2.081
TMO HADB H H 0.000 -0.662 -1.715 1.865
TMO HADA H H 0.000 -0.156 -0.236 2.604
TMO HAD H H 0.000 -1.815 -0.717 2.680
TMO CAA C CH3 0.000 -1.595 1.385 1.128
TMO HAAB H H 0.000 -1.787 1.902 0.224
TMO HAAA H H 0.000 -2.468 1.385 1.727
TMO HAA H H 0.000 -0.809 1.866 1.649
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
TMO OAE n/a NAC START
TMO NAC OAE CAA .
TMO CAB NAC HAB .
TMO HABB CAB . .
TMO HABA CAB . .
TMO HAB CAB . .
TMO CAD NAC HAD .
TMO HADB CAD . .
TMO HADA CAD . .
TMO HAD CAD . .
TMO CAA NAC HAA .
TMO HAAB CAA . .
TMO HAAA CAA . .
TMO HAA CAA . END
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
TMO CAA NAC single 1.469 0.020
TMO HAA CAA single 1.059 0.020
TMO HAAA CAA single 1.059 0.020
TMO HAAB CAA single 1.059 0.020
TMO CAD NAC single 1.469 0.020
TMO CAB NAC single 1.469 0.020
TMO NAC OAE single 1.250 0.020
TMO HAD CAD single 1.059 0.020
TMO HADA CAD single 1.059 0.020
TMO HADB CAD single 1.059 0.020
TMO HAB CAB single 1.059 0.020
TMO HABA CAB single 1.059 0.020
TMO HABB CAB single 1.059 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
TMO OAE NAC CAB 109.500 3.000
TMO OAE NAC CAD 109.500 3.000
TMO OAE NAC CAA 109.500 3.000
TMO CAB NAC CAD 109.470 3.000
TMO CAB NAC CAA 109.470 3.000
TMO CAD NAC CAA 109.470 3.000
TMO NAC CAB HABB 109.470 3.000
TMO NAC CAB HABA 109.470 3.000
TMO NAC CAB HAB 109.470 3.000
TMO HABB CAB HABA 109.470 3.000
TMO HABB CAB HAB 109.470 3.000
TMO HABA CAB HAB 109.470 3.000
TMO NAC CAD HADB 109.470 3.000
TMO NAC CAD HADA 109.470 3.000
TMO NAC CAD HAD 109.470 3.000
TMO HADB CAD HADA 109.470 3.000
TMO HADB CAD HAD 109.470 3.000
TMO HADA CAD HAD 109.470 3.000
TMO NAC CAA HAAB 109.470 3.000
TMO NAC CAA HAAA 109.470 3.000
TMO NAC CAA HAA 109.470 3.000
TMO HAAB CAA HAAA 109.470 3.000
TMO HAAB CAA HAA 109.470 3.000
TMO HAAA CAA HAA 109.470 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
TMO var_1 OAE NAC CAB HAB -59.968 20.000 1
TMO var_2 OAE NAC CAD HAD 180.000 20.000 1
TMO var_3 OAE NAC CAA HAA -59.954 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TMO chir_01 NAC CAA CAD CAB negativ
# ------------------------------------------------------
|
