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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
2MT 2MT '(4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MT
#
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
2MT OXT O OC -0.500 0.000 0.000 0.000
2MT C C C 0.000 -0.761 -0.317 -0.941
2MT O O OC -0.500 -1.800 -1.000 -0.808
2MT CA C CH1 0.000 -0.256 0.236 -2.235
2MT HA H H 0.000 0.748 -0.159 -2.445
2MT CB C CH2 0.000 -0.223 1.755 -2.218
2MT HB2 H H 0.000 0.675 2.144 -1.734
2MT HB3 H H 0.000 -1.107 2.183 -1.741
2MT SG S S2 0.000 -0.206 2.199 -3.969
2MT CD1 C CT 0.000 -0.866 0.577 -4.502
2MT CD3 C CH3 0.000 0.194 -0.161 -5.325
2MT HD33 H H 0.000 -0.215 -1.063 -5.702
2MT HD32 H H 0.000 0.503 0.450 -6.134
2MT HD31 H H 0.000 1.029 -0.382 -4.711
2MT CD2 C CH3 0.000 -2.130 0.795 -5.337
2MT HD23 H H 0.000 -1.980 1.607 -6.001
2MT HD22 H H 0.000 -2.342 -0.081 -5.894
2MT HD21 H H 0.000 -2.946 1.011 -4.696
2MT N N NH1 0.000 -1.192 -0.193 -3.285
2MT H H H 0.000 -1.922 -0.885 -3.191
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
2MT OXT n/a C START
2MT C OXT CA .
2MT O C . .
2MT CA C CB .
2MT HA CA . .
2MT CB CA SG .
2MT HB2 CB . .
2MT HB3 CB . .
2MT SG CB CD1 .
2MT CD1 SG N .
2MT CD3 CD1 HD31 .
2MT HD33 CD3 . .
2MT HD32 CD3 . .
2MT HD31 CD3 . .
2MT CD2 CD1 HD21 .
2MT HD23 CD2 . .
2MT HD22 CD2 . .
2MT HD21 CD2 . .
2MT N CD1 H .
2MT H N . END
2MT N CA . ADD
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
2MT N CA single 1.450 0.020
2MT N CD1 single 1.450 0.020
2MT H N single 1.010 0.020
2MT CA C single 1.500 0.020
2MT CB CA single 1.524 0.020
2MT HA CA single 1.099 0.020
2MT O C deloc 1.250 0.020
2MT C OXT deloc 1.250 0.020
2MT SG CB single 1.762 0.020
2MT HB2 CB single 1.092 0.020
2MT HB3 CB single 1.092 0.020
2MT CD1 SG single 1.762 0.020
2MT CD2 CD1 single 1.524 0.020
2MT CD3 CD1 single 1.524 0.020
2MT HD21 CD2 single 1.059 0.020
2MT HD22 CD2 single 1.059 0.020
2MT HD23 CD2 single 1.059 0.020
2MT HD31 CD3 single 1.059 0.020
2MT HD32 CD3 single 1.059 0.020
2MT HD33 CD3 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
2MT OXT C O 123.000 3.000
2MT OXT C CA 118.500 3.000
2MT O C CA 118.500 3.000
2MT C CA HA 108.810 3.000
2MT C CA CB 109.470 3.000
2MT C CA N 111.600 3.000
2MT HA CA CB 108.340 3.000
2MT HA CA N 108.550 3.000
2MT CB CA N 110.000 3.000
2MT CA CB HB2 109.470 3.000
2MT CA CB HB3 109.470 3.000
2MT CA CB SG 109.500 3.000
2MT HB2 CB HB3 107.900 3.000
2MT HB2 CB SG 109.500 3.000
2MT HB3 CB SG 109.500 3.000
2MT CB SG CD1 93.480 3.000
2MT SG CD1 CD3 109.500 3.000
2MT SG CD1 CD2 109.500 3.000
2MT SG CD1 N 109.500 3.000
2MT CD3 CD1 CD2 111.000 3.000
2MT CD3 CD1 N 110.000 3.000
2MT CD2 CD1 N 110.000 3.000
2MT CD1 CD3 HD33 109.470 3.000
2MT CD1 CD3 HD32 109.470 3.000
2MT CD1 CD3 HD31 109.470 3.000
2MT HD33 CD3 HD32 109.470 3.000
2MT HD33 CD3 HD31 109.470 3.000
2MT HD32 CD3 HD31 109.470 3.000
2MT CD1 CD2 HD23 109.470 3.000
2MT CD1 CD2 HD22 109.470 3.000
2MT CD1 CD2 HD21 109.470 3.000
2MT HD23 CD2 HD22 109.470 3.000
2MT HD23 CD2 HD21 109.470 3.000
2MT HD22 CD2 HD21 109.470 3.000
2MT CD1 N H 118.500 3.000
2MT CD1 N CA 120.000 3.000
2MT H N CA 118.500 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
2MT var_1 OXT C CA CB -62.318 20.000 3
2MT var_2 C CA CB SG -150.000 20.000 3
2MT var_3 CA CB SG CD1 30.000 20.000 1
2MT var_4 CB SG CD1 N 0.000 20.000 1
2MT var_5 SG CD1 CD3 HD31 64.714 20.000 1
2MT var_6 SG CD1 CD2 HD21 -77.701 20.000 1
2MT var_7 SG CD1 N CA -30.000 20.000 1
2MT var_8 CD1 N CA C 180.000 20.000 3
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
2MT chir_01 CA N C CB positiv
2MT chir_02 CD1 N SG CD2 positiv
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
2MT plan-1 N 0.020
2MT plan-1 CA 0.020
2MT plan-1 CD1 0.020
2MT plan-1 H 0.020
2MT plan-2 C 0.020
2MT plan-2 CA 0.020
2MT plan-2 O 0.020
2MT plan-2 OXT 0.020
# ------------------------------------------------------
|
