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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
TPS TPS 'THIAMIN PHOSPHATE ' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPS
#
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
TPS O3 O OP -0.666 0.000 0.000 0.000
TPS P1 P P 0.000 -0.484 -0.673 -1.266
TPS O1 O OP -0.666 -0.391 -2.175 -1.106
TPS O2 O OP -0.666 0.377 -0.236 -2.430
TPS O7 O O2 0.000 -2.014 -0.256 -1.542
TPS C7 C CH2 0.000 -3.090 -0.621 -0.677
TPS H71 H H 0.000 -2.911 -0.209 0.319
TPS H72 H H 0.000 -3.150 -1.710 -0.613
TPS C6 C CH2 0.000 -4.403 -0.067 -1.232
TPS H61 H H 0.000 -4.580 -0.480 -2.227
TPS H62 H H 0.000 -4.340 1.021 -1.296
TPS C5 C CR5 0.000 -5.537 -0.452 -0.317
TPS S1 S S2 0.000 -6.510 -1.918 -0.432
TPS C2 C CR15 0.000 -7.419 -1.432 0.931
TPS H2 H H 0.000 -8.236 -1.995 1.364
TPS C4 C CR5 0.000 -5.984 0.256 0.725
TPS CM4 C CH3 0.000 -5.385 1.579 1.127
TPS HM43 H H 0.000 -5.089 2.111 0.261
TPS HM42 H H 0.000 -6.104 2.145 1.660
TPS HM41 H H 0.000 -4.540 1.412 1.744
TPS N3 N NR5 1.000 -6.991 -0.297 1.370
TPS C7A C CH2 0.000 -7.601 0.353 2.533
TPS H7A1 H H 0.000 -6.842 0.925 3.069
TPS H7A2 H H 0.000 -8.019 -0.407 3.196
TPS C5A C CR6 0.000 -8.698 1.279 2.073
TPS C6A C CR16 0.000 -8.464 2.631 1.918
TPS H6A H H 0.000 -7.486 3.046 2.126
TPS N1A N NRD6 0.000 -9.454 3.416 1.512
TPS C4A C CR6 0.000 -9.976 0.790 1.792
TPS N4A N NH2 0.000 -10.260 -0.558 1.931
TPS H42N H H 0.000 -9.544 -1.208 2.240
TPS H41N H H 0.000 -11.190 -0.913 1.726
TPS N3A N NRD6 0.000 -10.915 1.641 1.388
TPS C2A C CR6 0.000 -10.648 2.924 1.255
TPS CM2 C CH3 0.000 -11.740 3.856 0.796
TPS HM23 H H 0.000 -12.678 3.485 1.117
TPS HM22 H H 0.000 -11.580 4.818 1.210
TPS HM21 H H 0.000 -11.728 3.920 -0.261
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
TPS O3 n/a P1 START
TPS P1 O3 O7 .
TPS O1 P1 . .
TPS O2 P1 . .
TPS O7 P1 C7 .
TPS C7 O7 C6 .
TPS H71 C7 . .
TPS H72 C7 . .
TPS C6 C7 C5 .
TPS H61 C6 . .
TPS H62 C6 . .
TPS C5 C6 C4 .
TPS S1 C5 C2 .
TPS C2 S1 H2 .
TPS H2 C2 . .
TPS C4 C5 N3 .
TPS CM4 C4 HM41 .
TPS HM43 CM4 . .
TPS HM42 CM4 . .
TPS HM41 CM4 . .
TPS N3 C4 C7A .
TPS C7A N3 C5A .
TPS H7A1 C7A . .
TPS H7A2 C7A . .
TPS C5A C7A C4A .
TPS C6A C5A N1A .
TPS H6A C6A . .
TPS N1A C6A . .
TPS C4A C5A N3A .
TPS N4A C4A H41N .
TPS H42N N4A . .
TPS H41N N4A . .
TPS N3A C4A C2A .
TPS C2A N3A CM2 .
TPS CM2 C2A HM21 .
TPS HM23 CM2 . .
TPS HM22 CM2 . .
TPS HM21 CM2 . END
TPS N3 C2 . ADD
TPS N1A C2A . 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
TPS CM2 C2A single 1.506 0.020
TPS HM21 CM2 single 1.059 0.020
TPS HM22 CM2 single 1.059 0.020
TPS HM23 CM2 single 1.059 0.020
TPS N3 C2 double 1.337 0.020
TPS N3 C4 single 1.337 0.020
TPS C7A N3 single 1.462 0.020
TPS C2 S1 single 1.745 0.020
TPS H2 C2 single 1.083 0.020
TPS S1 C5 single 1.745 0.020
TPS C4 C5 double 1.490 0.020
TPS C5 C6 single 1.510 0.020
TPS CM4 C4 single 1.506 0.020
TPS HM41 CM4 single 1.059 0.020
TPS HM42 CM4 single 1.059 0.020
TPS HM43 CM4 single 1.059 0.020
TPS C6 C7 single 1.524 0.020
TPS H61 C6 single 1.092 0.020
TPS H62 C6 single 1.092 0.020
TPS C7 O7 single 1.426 0.020
TPS H71 C7 single 1.092 0.020
TPS H72 C7 single 1.092 0.020
TPS O7 P1 single 1.610 0.020
TPS N1A C2A double 1.350 0.020
TPS N1A C6A single 1.337 0.020
TPS C2A N3A single 1.350 0.020
TPS N3A C4A double 1.350 0.020
TPS N4A C4A single 1.355 0.020
TPS C4A C5A single 1.487 0.020
TPS H41N N4A single 1.010 0.020
TPS H42N N4A single 1.010 0.020
TPS C6A C5A double 1.390 0.020
TPS C5A C7A single 1.511 0.020
TPS H6A C6A single 1.083 0.020
TPS H7A1 C7A single 1.092 0.020
TPS H7A2 C7A single 1.092 0.020
TPS O1 P1 deloc 1.510 0.020
TPS O2 P1 deloc 1.510 0.020
TPS P1 O3 deloc 1.510 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
TPS O3 P1 O1 119.900 3.000
TPS O3 P1 O2 119.900 3.000
TPS O3 P1 O7 108.200 3.000
TPS O1 P1 O2 119.900 3.000
TPS O1 P1 O7 108.200 3.000
TPS O2 P1 O7 108.200 3.000
TPS P1 O7 C7 120.500 3.000
TPS O7 C7 H71 109.470 3.000
TPS O7 C7 H72 109.470 3.000
TPS O7 C7 C6 109.470 3.000
TPS H71 C7 H72 107.900 3.000
TPS H71 C7 C6 109.470 3.000
TPS H72 C7 C6 109.470 3.000
TPS C7 C6 H61 109.470 3.000
TPS C7 C6 H62 109.470 3.000
TPS C7 C6 C5 109.470 3.000
TPS H61 C6 H62 107.900 3.000
TPS H61 C6 C5 109.470 3.000
TPS H62 C6 C5 109.470 3.000
TPS C6 C5 S1 108.000 3.000
TPS C6 C5 C4 126.000 3.000
TPS S1 C5 C4 108.000 3.000
TPS C5 S1 C2 90.283 3.000
TPS S1 C2 H2 108.000 3.000
TPS S1 C2 N3 108.000 3.000
TPS H2 C2 N3 126.000 3.000
TPS C5 C4 CM4 126.000 3.000
TPS C5 C4 N3 108.000 3.000
TPS CM4 C4 N3 126.000 3.000
TPS C4 CM4 HM43 109.470 3.000
TPS C4 CM4 HM42 109.470 3.000
TPS C4 CM4 HM41 109.470 3.000
TPS HM43 CM4 HM42 109.470 3.000
TPS HM43 CM4 HM41 109.470 3.000
TPS HM42 CM4 HM41 109.470 3.000
TPS C4 N3 C7A 126.000 3.000
TPS C4 N3 C2 108.000 3.000
TPS C7A N3 C2 126.000 3.000
TPS N3 C7A H7A1 109.500 3.000
TPS N3 C7A H7A2 109.500 3.000
TPS N3 C7A C5A 109.500 3.000
TPS H7A1 C7A H7A2 107.900 3.000
TPS H7A1 C7A C5A 109.470 3.000
TPS H7A2 C7A C5A 109.470 3.000
TPS C7A C5A C6A 120.000 3.000
TPS C7A C5A C4A 120.000 3.000
TPS C6A C5A C4A 120.000 3.000
TPS C5A C6A H6A 120.000 3.000
TPS C5A C6A N1A 120.000 3.000
TPS H6A C6A N1A 120.000 3.000
TPS C6A N1A C2A 120.000 3.000
TPS C5A C4A N4A 120.000 3.000
TPS C5A C4A N3A 120.000 3.000
TPS N4A C4A N3A 120.000 3.000
TPS C4A N4A H42N 120.000 3.000
TPS C4A N4A H41N 120.000 3.000
TPS H42N N4A H41N 120.000 3.000
TPS C4A N3A C2A 120.000 3.000
TPS N3A C2A CM2 120.000 3.000
TPS N3A C2A N1A 120.000 3.000
TPS CM2 C2A N1A 120.000 3.000
TPS C2A CM2 HM23 109.470 3.000
TPS C2A CM2 HM22 109.470 3.000
TPS C2A CM2 HM21 109.470 3.000
TPS HM23 CM2 HM22 109.470 3.000
TPS HM23 CM2 HM21 109.470 3.000
TPS HM22 CM2 HM21 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
TPS var_1 O3 P1 O7 C7 -65.054 20.000 1
TPS var_2 P1 O7 C7 C6 -179.953 20.000 1
TPS var_3 O7 C7 C6 C5 -179.960 20.000 3
TPS var_4 C7 C6 C5 C4 89.974 20.000 2
TPS CONST_1 C6 C5 S1 C2 180.000 0.000 0
TPS CONST_2 C5 S1 C2 N3 0.000 0.000 0
TPS CONST_3 C6 C5 C4 N3 180.000 0.000 0
TPS var_5 C5 C4 CM4 HM41 -84.444 20.000 1
TPS CONST_4 C5 C4 N3 C7A 180.000 0.000 0
TPS CONST_5 C4 N3 C2 S1 0.000 0.000 0
TPS var_6 C4 N3 C7A C5A 88.224 20.000 1
TPS var_7 N3 C7A C5A C4A 82.598 20.000 2
TPS CONST_6 C7A C5A C6A N1A 180.000 0.000 0
TPS CONST_7 C5A C6A N1A C2A 0.000 0.000 0
TPS CONST_8 C6A N1A C2A N3A 0.000 0.000 0
TPS CONST_9 C7A C5A C4A N3A 180.000 0.000 0
TPS CONST_10 C5A C4A N4A H41N -179.921 0.000 0
TPS CONST_11 C5A C4A N3A C2A 0.000 0.000 0
TPS CONST_12 C4A N3A C2A CM2 180.000 0.000 0
TPS var_8 N3A C2A CM2 HM21 -89.985 20.000 1
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
TPS plan-1 N3 0.020
TPS plan-1 C2 0.020
TPS plan-1 C4 0.020
TPS plan-1 C7A 0.020
TPS plan-1 S1 0.020
TPS plan-1 C5 0.020
TPS plan-1 H2 0.020
TPS plan-1 C6 0.020
TPS plan-1 CM4 0.020
TPS plan-2 N1A 0.020
TPS plan-2 C2A 0.020
TPS plan-2 C6A 0.020
TPS plan-2 N3A 0.020
TPS plan-2 C4A 0.020
TPS plan-2 C5A 0.020
TPS plan-2 CM2 0.020
TPS plan-2 N4A 0.020
TPS plan-2 C7A 0.020
TPS plan-2 H6A 0.020
TPS plan-2 H42N 0.020
TPS plan-2 H41N 0.020
TPS plan-3 N4A 0.020
TPS plan-3 C4A 0.020
TPS plan-3 H41N 0.020
TPS plan-3 H42N 0.020
# ------------------------------------------------------
|
