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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
TEE TEE '2-AMINO-ETHENETHIOL ' non-polymer 9 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEE
#
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
TEE SG S SH1 0.000 0.000 0.000 0.000
TEE HS H H 0.000 -0.454 1.249 0.107
TEE CB C C1 0.000 -1.321 -1.112 0.045
TEE HB2 H H 0.000 -2.324 -0.732 -0.047
TEE CA C C1 0.000 -1.140 -2.430 0.192
TEE HA H H 0.000 -0.120 -2.766 0.282
TEE N N NH2 0.000 -2.098 -3.391 0.240
TEE HN2 H H 0.000 -2.190 -3.986 1.057
TEE HN1 H H 0.000 -2.732 -3.525 -0.541
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
TEE SG n/a CB START
TEE HS SG . .
TEE CB SG CA .
TEE HB2 CB . .
TEE CA CB N .
TEE HA CA . .
TEE N CA HN1 .
TEE HN2 N . .
TEE HN1 N . 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
TEE N CA single 1.332 0.020
TEE HN1 N single 1.010 0.020
TEE HN2 N single 1.010 0.020
TEE CA CB double 1.330 0.020
TEE CB SG single 1.690 0.020
TEE HB2 CB single 1.077 0.020
TEE HA CA single 1.077 0.020
TEE HS SG single 1.330 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
TEE HS SG CB 109.500 3.000
TEE SG CB HB2 120.000 3.000
TEE SG CB CA 120.000 3.000
TEE HB2 CB CA 120.000 3.000
TEE CB CA HA 120.000 3.000
TEE CB CA N 120.000 3.000
TEE HA CA N 120.000 3.000
TEE CA N HN2 120.000 3.000
TEE CA N HN1 120.000 3.000
TEE HN2 N HN1 120.000 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
TEE var_1 HS SG CB CA -168.057 20.000 1
TEE CONST_1 SG CB CA N -179.953 0.000 0
TEE CONST_2 CB CA N HN1 59.738 0.000 0
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
TEE plan-1 N 0.020
TEE plan-1 CA 0.020
TEE plan-1 HN1 0.020
TEE plan-1 HN2 0.020
TEE plan-1 HA 0.020
TEE plan-2 CB 0.020
TEE plan-2 CA 0.020
TEE plan-2 SG 0.020
TEE plan-2 HB2 0.020
TEE plan-2 N 0.020
TEE plan-2 HA 0.020
TEE plan-2 HN2 0.020
TEE plan-2 HN1 0.020
# ------------------------------------------------------
|
