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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
MTN MTN '2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHY' non-polymer 29 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTN
#
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
MTN S1 S SH1 0.000 0.000 0.000 0.000
MTN HS1 H H 0.000 0.954 -0.780 0.500
MTN C4 C CH2 0.000 -1.203 -1.328 -0.281
MTN H41 H H 0.000 -1.436 -1.814 0.669
MTN H42 H H 0.000 -0.780 -2.062 -0.969
MTN C3 C C 0.000 -2.463 -0.749 -0.872
MTN C2 C C1 0.000 -2.699 -0.607 -2.152
MTN H2 H H 0.000 -2.025 -0.886 -2.945
MTN C1 C CT 0.000 -4.065 0.010 -2.344
MTN C9 C CH3 0.000 -4.820 -0.713 -3.462
MTN H93 H H 0.000 -4.894 -1.744 -3.230
MTN H92 H H 0.000 -5.793 -0.303 -3.556
MTN H91 H H 0.000 -4.299 -0.595 -4.376
MTN C8 C CH3 0.000 -3.934 1.498 -2.672
MTN H83 H H 0.000 -3.321 1.967 -1.946
MTN H82 H H 0.000 -3.497 1.612 -3.630
MTN H81 H H 0.000 -4.894 1.947 -2.666
MTN C5 C CT 0.000 -3.644 -0.242 -0.081
MTN C7 C CH3 0.000 -3.346 1.146 0.487
MTN H73 H H 0.000 -3.042 1.792 -0.295
MTN H72 H H 0.000 -4.218 1.536 0.946
MTN H71 H H 0.000 -2.572 1.075 1.207
MTN C6 C CH3 0.000 -3.982 -1.216 1.048
MTN H63 H H 0.000 -4.828 -0.863 1.579
MTN H62 H H 0.000 -4.195 -2.171 0.641
MTN H61 H H 0.000 -3.158 -1.291 1.710
MTN N1 N NT 0.000 -4.766 -0.172 -1.051
MTN O1 O OH1 0.000 -5.479 1.076 -0.779
MTN HO1 H H 0.000 -6.222 1.163 -1.392
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
MTN S1 n/a C4 START
MTN HS1 S1 . .
MTN C4 S1 C3 .
MTN H41 C4 . .
MTN H42 C4 . .
MTN C3 C4 C5 .
MTN C2 C3 C1 .
MTN H2 C2 . .
MTN C1 C2 C8 .
MTN C9 C1 H91 .
MTN H93 C9 . .
MTN H92 C9 . .
MTN H91 C9 . .
MTN C8 C1 H81 .
MTN H83 C8 . .
MTN H82 C8 . .
MTN H81 C8 . .
MTN C5 C3 N1 .
MTN C7 C5 H71 .
MTN H73 C7 . .
MTN H72 C7 . .
MTN H71 C7 . .
MTN C6 C5 H61 .
MTN H63 C6 . .
MTN H62 C6 . .
MTN H61 C6 . .
MTN N1 C5 O1 .
MTN O1 N1 HO1 .
MTN HO1 O1 . END
MTN N1 C1 . 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
MTN O1 N1 single 1.460 0.020
MTN HO1 O1 single 0.967 0.020
MTN N1 C1 single 1.472 0.020
MTN N1 C5 single 1.472 0.020
MTN C1 C2 single 1.510 0.020
MTN C8 C1 single 1.524 0.020
MTN C9 C1 single 1.524 0.020
MTN C2 C3 double 1.340 0.020
MTN H2 C2 single 1.077 0.020
MTN C3 C4 single 1.510 0.020
MTN C5 C3 single 1.507 0.020
MTN C4 S1 single 1.810 0.020
MTN H41 C4 single 1.092 0.020
MTN H42 C4 single 1.092 0.020
MTN HS1 S1 single 1.330 0.020
MTN C6 C5 single 1.524 0.020
MTN C7 C5 single 1.524 0.020
MTN H61 C6 single 1.059 0.020
MTN H62 C6 single 1.059 0.020
MTN H63 C6 single 1.059 0.020
MTN H71 C7 single 1.059 0.020
MTN H72 C7 single 1.059 0.020
MTN H73 C7 single 1.059 0.020
MTN H81 C8 single 1.059 0.020
MTN H82 C8 single 1.059 0.020
MTN H83 C8 single 1.059 0.020
MTN H91 C9 single 1.059 0.020
MTN H92 C9 single 1.059 0.020
MTN H93 C9 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
MTN HS1 S1 C4 96.000 3.000
MTN S1 C4 H41 109.470 3.000
MTN S1 C4 H42 109.470 3.000
MTN S1 C4 C3 109.500 3.000
MTN H41 C4 H42 107.900 3.000
MTN H41 C4 C3 109.470 3.000
MTN H42 C4 C3 109.470 3.000
MTN C4 C3 C2 120.000 3.000
MTN C4 C3 C5 120.000 3.000
MTN C2 C3 C5 120.000 3.000
MTN C3 C2 H2 120.000 3.000
MTN C3 C2 C1 120.500 3.000
MTN H2 C2 C1 120.000 3.000
MTN C2 C1 C9 109.470 3.000
MTN C2 C1 C8 109.470 3.000
MTN C2 C1 N1 109.500 3.000
MTN C9 C1 C8 111.000 3.000
MTN C9 C1 N1 109.500 3.000
MTN C8 C1 N1 109.500 3.000
MTN C1 C9 H93 109.470 3.000
MTN C1 C9 H92 109.470 3.000
MTN C1 C9 H91 109.470 3.000
MTN H93 C9 H92 109.470 3.000
MTN H93 C9 H91 109.470 3.000
MTN H92 C9 H91 109.470 3.000
MTN C1 C8 H83 109.470 3.000
MTN C1 C8 H82 109.470 3.000
MTN C1 C8 H81 109.470 3.000
MTN H83 C8 H82 109.470 3.000
MTN H83 C8 H81 109.470 3.000
MTN H82 C8 H81 109.470 3.000
MTN C3 C5 C7 109.470 3.000
MTN C3 C5 C6 109.470 3.000
MTN C3 C5 N1 109.500 3.000
MTN C7 C5 C6 111.000 3.000
MTN C7 C5 N1 109.500 3.000
MTN C6 C5 N1 109.500 3.000
MTN C5 C7 H73 109.470 3.000
MTN C5 C7 H72 109.470 3.000
MTN C5 C7 H71 109.470 3.000
MTN H73 C7 H72 109.470 3.000
MTN H73 C7 H71 109.470 3.000
MTN H72 C7 H71 109.470 3.000
MTN C5 C6 H63 109.470 3.000
MTN C5 C6 H62 109.470 3.000
MTN C5 C6 H61 109.470 3.000
MTN H63 C6 H62 109.470 3.000
MTN H63 C6 H61 109.470 3.000
MTN H62 C6 H61 109.470 3.000
MTN C5 N1 O1 109.500 3.000
MTN C5 N1 C1 109.500 3.000
MTN O1 N1 C1 109.500 3.000
MTN N1 O1 HO1 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
MTN var_1 HS1 S1 C4 C3 179.994 20.000 1
MTN var_2 S1 C4 C3 C5 -89.990 20.000 3
MTN var_3 C4 C3 C2 C1 180.000 20.000 1
MTN var_4 C3 C2 C1 C8 90.000 20.000 1
MTN var_5 C2 C1 C9 H91 -62.705 20.000 1
MTN var_6 C2 C1 C8 H81 -171.945 20.000 1
MTN var_7 C4 C3 C5 N1 -150.000 20.000 1
MTN var_8 C3 C5 C7 H71 -66.338 20.000 1
MTN var_9 C3 C5 C6 H61 61.529 20.000 1
MTN var_10 C3 C5 N1 O1 -150.000 20.000 1
MTN var_11 C5 N1 C1 C2 30.000 20.000 1
MTN var_12 C5 N1 O1 HO1 179.976 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
MTN chir_01 N1 O1 C1 C5 negativ
MTN chir_02 C1 N1 C2 C8 positiv
MTN chir_03 C5 N1 C3 C6 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
MTN plan-1 C2 0.020
MTN plan-1 C1 0.020
MTN plan-1 C3 0.020
MTN plan-1 H2 0.020
MTN plan-2 C3 0.020
MTN plan-2 C2 0.020
MTN plan-2 C4 0.020
MTN plan-2 C5 0.020
MTN plan-2 H2 0.020
# ------------------------------------------------------
|
