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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
PTC PTC '2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTC
#
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
PTC OXT O OC -0.500 0.000 0.000 0.000
PTC C C C 0.000 -0.945 -0.190 -0.798
PTC O O OC -0.500 -0.794 -0.957 -1.775
PTC CA C CH1 0.000 -2.264 0.504 -0.582
PTC HA H H 0.000 -2.572 0.663 0.461
PTC C7 C CH1 0.000 -2.668 1.584 -1.588
PTC H7 H H 0.000 -1.968 1.775 -2.413
PTC C1 C C 0.000 -3.433 2.772 -1.064
PTC N1 N NH1 0.000 -2.851 3.987 -1.032
PTC HN H H 0.000 -1.904 4.103 -1.364
PTC C2 C CH3 0.000 -3.594 5.141 -0.517
PTC H23 H H 0.000 -3.872 4.965 0.491
PTC H22 H H 0.000 -2.985 6.008 -0.566
PTC H21 H H 0.000 -4.467 5.293 -1.099
PTC O1 O O 0.000 -4.570 2.633 -0.666
PTC CB C CH1 0.000 -3.380 0.230 -1.592
PTC HB H H 0.000 -3.139 -0.451 -2.420
PTC CG C CR6 0.000 -4.794 0.187 -1.072
PTC CD2 C CR16 0.000 -5.062 0.559 0.233
PTC HD2 H H 0.000 -4.255 0.882 0.879
PTC CE2 C CR16 0.000 -6.357 0.519 0.712
PTC HE2 H H 0.000 -6.565 0.808 1.735
PTC CZ C CR6 0.000 -7.390 0.107 -0.117
PTC CE1 C CR16 0.000 -7.117 -0.271 -1.424
PTC HE1 H H 0.000 -7.921 -0.598 -2.073
PTC CD1 C CR16 0.000 -5.821 -0.230 -1.898
PTC HD1 H H 0.000 -5.609 -0.525 -2.919
PTC OH O O2 0.000 -8.665 0.068 0.352
PTC P P P 0.000 -9.073 -1.338 1.021
PTC O1P O OP -0.666 -8.824 -2.458 0.035
PTC O2P O OP -0.666 -8.241 -1.565 2.264
PTC O3P O OP -0.666 -10.540 -1.312 1.394
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
PTC OXT n/a C START
PTC C OXT CA .
PTC O C . .
PTC CA C C7 .
PTC HA CA . .
PTC C7 CA CB .
PTC H7 C7 . .
PTC C1 C7 O1 .
PTC N1 C1 C2 .
PTC HN N1 . .
PTC C2 N1 H21 .
PTC H23 C2 . .
PTC H22 C2 . .
PTC H21 C2 . .
PTC O1 C1 . .
PTC CB C7 CG .
PTC HB CB . .
PTC CG CB CD2 .
PTC CD2 CG CE2 .
PTC HD2 CD2 . .
PTC CE2 CD2 CZ .
PTC HE2 CE2 . .
PTC CZ CE2 OH .
PTC CE1 CZ CD1 .
PTC HE1 CE1 . .
PTC CD1 CE1 HD1 .
PTC HD1 CD1 . .
PTC OH CZ P .
PTC P OH O3P .
PTC O1P P . .
PTC O2P P . .
PTC O3P P . END
PTC CA CB . ADD
PTC CG CD1 . 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
PTC O1 C1 double 1.220 0.020
PTC N1 C1 single 1.330 0.020
PTC C1 C7 single 1.500 0.020
PTC C2 N1 single 1.450 0.020
PTC HN N1 single 1.010 0.020
PTC H21 C2 single 1.059 0.020
PTC H22 C2 single 1.059 0.020
PTC H23 C2 single 1.059 0.020
PTC CA C single 1.500 0.020
PTC CA CB single 1.524 0.020
PTC C7 CA single 1.524 0.020
PTC HA CA single 1.099 0.020
PTC O C deloc 1.250 0.020
PTC C OXT deloc 1.250 0.020
PTC CG CB single 1.480 0.020
PTC CB C7 single 1.524 0.020
PTC HB CB single 1.099 0.020
PTC CG CD1 double 1.390 0.020
PTC CD2 CG single 1.390 0.020
PTC CD1 CE1 single 1.390 0.020
PTC HD1 CD1 single 1.083 0.020
PTC CE2 CD2 double 1.390 0.020
PTC HD2 CD2 single 1.083 0.020
PTC CE1 CZ double 1.390 0.020
PTC HE1 CE1 single 1.083 0.020
PTC CZ CE2 single 1.390 0.020
PTC HE2 CE2 single 1.083 0.020
PTC OH CZ single 1.370 0.020
PTC P OH single 1.610 0.020
PTC H7 C7 single 1.099 0.020
PTC O1P P deloc 1.510 0.020
PTC O2P P deloc 1.510 0.020
PTC O3P P 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
PTC OXT C O 123.000 3.000
PTC OXT C CA 118.500 3.000
PTC O C CA 118.500 3.000
PTC C CA HA 108.810 3.000
PTC C CA C7 109.470 3.000
PTC C CA CB 109.470 3.000
PTC HA CA C7 108.340 3.000
PTC HA CA CB 108.340 3.000
PTC C7 CA CB 60.000 3.000
PTC CA C7 H7 108.340 3.000
PTC CA C7 C1 109.470 3.000
PTC CA C7 CB 60.000 3.000
PTC H7 C7 C1 108.810 3.000
PTC H7 C7 CB 108.340 3.000
PTC C1 C7 CB 109.470 3.000
PTC C7 C1 N1 116.500 3.000
PTC C7 C1 O1 120.500 3.000
PTC N1 C1 O1 123.000 3.000
PTC C1 N1 HN 120.000 3.000
PTC C1 N1 C2 121.500 3.000
PTC HN N1 C2 118.500 3.000
PTC N1 C2 H23 109.470 3.000
PTC N1 C2 H22 109.470 3.000
PTC N1 C2 H21 109.470 3.000
PTC H23 C2 H22 109.470 3.000
PTC H23 C2 H21 109.470 3.000
PTC H22 C2 H21 109.470 3.000
PTC C7 CB HB 108.340 3.000
PTC C7 CB CG 109.470 3.000
PTC C7 CB CA 60.000 3.000
PTC HB CB CG 109.470 3.000
PTC HB CB CA 108.340 3.000
PTC CG CB CA 109.470 3.000
PTC CB CG CD2 120.000 3.000
PTC CB CG CD1 120.000 3.000
PTC CD2 CG CD1 120.000 3.000
PTC CG CD2 HD2 120.000 3.000
PTC CG CD2 CE2 120.000 3.000
PTC HD2 CD2 CE2 120.000 3.000
PTC CD2 CE2 HE2 120.000 3.000
PTC CD2 CE2 CZ 120.000 3.000
PTC HE2 CE2 CZ 120.000 3.000
PTC CE2 CZ CE1 120.000 3.000
PTC CE2 CZ OH 120.000 3.000
PTC CE1 CZ OH 120.000 3.000
PTC CZ CE1 HE1 120.000 3.000
PTC CZ CE1 CD1 120.000 3.000
PTC HE1 CE1 CD1 120.000 3.000
PTC CE1 CD1 HD1 120.000 3.000
PTC CE1 CD1 CG 120.000 3.000
PTC HD1 CD1 CG 120.000 3.000
PTC CZ OH P 120.000 3.000
PTC OH P O1P 108.200 3.000
PTC OH P O2P 108.200 3.000
PTC OH P O3P 108.200 3.000
PTC O1P P O2P 119.900 3.000
PTC O1P P O3P 119.900 3.000
PTC O2P P O3P 119.900 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
PTC var_1 OXT C CA C7 111.372 20.000 3
PTC var_2 C CA CB C7 -107.527 20.000 3
PTC var_3 C CA C7 CB 107.470 20.000 3
PTC var_4 CA C7 C1 O1 -68.616 20.000 3
PTC CONST_1 C7 C1 N1 C2 180.000 0.000 0
PTC var_5 C1 N1 C2 H21 -60.043 20.000 1
PTC var_6 CA C7 CB CG 107.513 20.000 3
PTC var_7 C7 CB CG CD2 -60.290 20.000 1
PTC CONST_2 CB CG CD1 CE1 180.000 0.000 0
PTC CONST_3 CB CG CD2 CE2 180.000 0.000 0
PTC CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
PTC CONST_5 CD2 CE2 CZ OH 180.000 0.000 0
PTC CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
PTC CONST_7 CZ CE1 CD1 CG 0.000 0.000 0
PTC var_8 CE2 CZ OH P -89.700 20.000 1
PTC var_9 CZ OH P O3P -174.994 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
PTC chir_01 CA C CB C7 positiv
PTC chir_02 CB CA CG C7 negativ
PTC chir_03 C7 C1 CA CB negativ
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
PTC plan-1 C1 0.020
PTC plan-1 O1 0.020
PTC plan-1 N1 0.020
PTC plan-1 C7 0.020
PTC plan-1 HN 0.020
PTC plan-2 N1 0.020
PTC plan-2 C1 0.020
PTC plan-2 C2 0.020
PTC plan-2 HN 0.020
PTC plan-3 C 0.020
PTC plan-3 CA 0.020
PTC plan-3 O 0.020
PTC plan-3 OXT 0.020
PTC plan-4 CG 0.020
PTC plan-4 CB 0.020
PTC plan-4 CD1 0.020
PTC plan-4 CD2 0.020
PTC plan-4 CE1 0.020
PTC plan-4 CE2 0.020
PTC plan-4 CZ 0.020
PTC plan-4 HD1 0.020
PTC plan-4 HD2 0.020
PTC plan-4 HE1 0.020
PTC plan-4 HE2 0.020
PTC plan-4 OH 0.020
# ------------------------------------------------------
|
