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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
PL2 PL2 '"(4-{[(4-{[AMINO(IMINO)METHYL]AMINO}' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL2
#
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
PL2 OP1 O OP -0.666 0.000 0.000 0.000
PL2 P P P 0.000 -0.667 1.103 -0.793
PL2 OP2 O OP -0.666 0.231 1.809 -1.785
PL2 OP3 O OP -0.666 -1.878 0.419 -1.389
PL2 OP4 O O2 0.000 -1.287 2.048 0.363
PL2 C5M C CH2 0.000 -2.142 1.453 1.334
PL2 H5M1 H H 0.000 -1.596 0.673 1.869
PL2 H5M2 H H 0.000 -3.007 1.012 0.834
PL2 C5 C CR6 0.000 -2.598 2.493 2.296
PL2 C6 C CR16 0.000 -1.861 2.750 3.442
PL2 H6 H H 0.000 -0.957 2.175 3.604
PL2 N1 N NRD6 0.000 -2.201 3.673 4.369
PL2 C4 C CR6 0.000 -3.754 3.234 2.095
PL2 C3 C CR6 0.000 -4.138 4.192 3.021
PL2 O3 O OH1 0.000 -5.267 4.929 2.843
PL2 HO3 H H 0.000 -5.946 4.382 2.426
PL2 C2 C CR6 0.000 -3.333 4.372 4.133
PL2 C2A C CH3 0.000 -3.698 5.390 5.165
PL2 H2A3 H H 0.000 -4.058 4.899 6.029
PL2 H2A2 H H 0.000 -2.842 5.961 5.411
PL2 H2A1 H H 0.000 -4.449 6.026 4.778
PL2 C4A C CH2 0.000 -4.592 3.000 0.872
PL2 H4A1 H H 0.000 -3.931 2.684 0.062
PL2 H4A2 H H 0.000 -5.071 3.943 0.602
PL2 N N NH1 0.000 -5.611 1.982 1.095
PL2 HN H H 0.000 -5.749 1.493 1.968
PL2 CA C CH2 0.000 -6.403 1.764 -0.106
PL2 HA1 H H 0.000 -5.740 1.400 -0.893
PL2 HA2 H H 0.000 -6.836 2.720 -0.410
PL2 CB C CH2 0.000 -7.517 0.752 0.130
PL2 HB1 H H 0.000 -8.145 1.122 0.943
PL2 HB2 H H 0.000 -7.059 -0.193 0.426
PL2 CG C CH2 0.000 -8.375 0.536 -1.122
PL2 HG1 H H 0.000 -7.717 0.196 -1.925
PL2 HG2 H H 0.000 -8.817 1.496 -1.397
PL2 CD C CH2 0.000 -9.481 -0.491 -0.900
PL2 HD1 H H 0.000 -10.103 -0.142 -0.073
PL2 HD2 H H 0.000 -9.012 -1.438 -0.628
PL2 NE N NH1 0.000 -10.297 -0.677 -2.069
PL2 HNE H H 0.000 -10.062 -0.116 -2.875
PL2 CZ C C 0.000 -11.370 -1.540 -2.212
PL2 NH1 N NH2 0.000 -11.698 -2.305 -1.121
PL2 HH12 H H 0.000 -12.476 -2.960 -1.159
PL2 HH11 H H 0.000 -11.169 -2.231 -0.254
PL2 NH2 N N 0.000 -12.036 -1.620 -3.333
PL2 HNH2 H H 0.000 -11.796 -1.078 -4.091
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
PL2 OP1 n/a P START
PL2 P OP1 OP4 .
PL2 OP2 P . .
PL2 OP3 P . .
PL2 OP4 P C5M .
PL2 C5M OP4 C5 .
PL2 H5M1 C5M . .
PL2 H5M2 C5M . .
PL2 C5 C5M C4 .
PL2 C6 C5 N1 .
PL2 H6 C6 . .
PL2 N1 C6 . .
PL2 C4 C5 C4A .
PL2 C3 C4 C2 .
PL2 O3 C3 HO3 .
PL2 HO3 O3 . .
PL2 C2 C3 C2A .
PL2 C2A C2 H2A1 .
PL2 H2A3 C2A . .
PL2 H2A2 C2A . .
PL2 H2A1 C2A . .
PL2 C4A C4 N .
PL2 H4A1 C4A . .
PL2 H4A2 C4A . .
PL2 N C4A CA .
PL2 HN N . .
PL2 CA N CB .
PL2 HA1 CA . .
PL2 HA2 CA . .
PL2 CB CA CG .
PL2 HB1 CB . .
PL2 HB2 CB . .
PL2 CG CB CD .
PL2 HG1 CG . .
PL2 HG2 CG . .
PL2 CD CG NE .
PL2 HD1 CD . .
PL2 HD2 CD . .
PL2 NE CD CZ .
PL2 HNE NE . .
PL2 CZ NE NH2 .
PL2 NH1 CZ HH11 .
PL2 HH12 NH1 . .
PL2 HH11 NH1 . .
PL2 NH2 CZ HNH2 .
PL2 HNH2 NH2 . END
PL2 N1 C2 . 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
PL2 N1 C2 double 1.350 0.020
PL2 N1 C6 single 1.337 0.020
PL2 C2 C3 single 1.487 0.020
PL2 C2A C2 single 1.506 0.020
PL2 H2A1 C2A single 1.059 0.020
PL2 H2A2 C2A single 1.059 0.020
PL2 H2A3 C2A single 1.059 0.020
PL2 O3 C3 single 1.362 0.020
PL2 C3 C4 double 1.487 0.020
PL2 HO3 O3 single 0.967 0.020
PL2 C4A C4 single 1.511 0.020
PL2 C4 C5 single 1.487 0.020
PL2 N C4A single 1.450 0.020
PL2 H4A1 C4A single 1.092 0.020
PL2 H4A2 C4A single 1.092 0.020
PL2 C5 C5M single 1.511 0.020
PL2 C6 C5 double 1.390 0.020
PL2 H6 C6 single 1.083 0.020
PL2 OP2 P deloc 1.510 0.020
PL2 OP4 P single 1.610 0.020
PL2 P OP1 deloc 1.510 0.020
PL2 OP3 P deloc 1.510 0.020
PL2 CA N single 1.450 0.020
PL2 HN N single 1.010 0.020
PL2 CB CA single 1.524 0.020
PL2 HA1 CA single 1.092 0.020
PL2 HA2 CA single 1.092 0.020
PL2 CD CG single 1.524 0.020
PL2 CG CB single 1.524 0.020
PL2 HG1 CG single 1.092 0.020
PL2 HG2 CG single 1.092 0.020
PL2 C5M OP4 single 1.426 0.020
PL2 H5M1 C5M single 1.092 0.020
PL2 H5M2 C5M single 1.092 0.020
PL2 HB1 CB single 1.092 0.020
PL2 HB2 CB single 1.092 0.020
PL2 NE CD single 1.450 0.020
PL2 HD1 CD single 1.092 0.020
PL2 HD2 CD single 1.092 0.020
PL2 CZ NE single 1.330 0.020
PL2 HNE NE single 1.010 0.020
PL2 NH1 CZ single 1.332 0.020
PL2 NH2 CZ double 1.260 0.020
PL2 HNH2 NH2 single 0.954 0.020
PL2 HH11 NH1 single 1.010 0.020
PL2 HH12 NH1 single 1.010 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
PL2 OP1 P OP2 119.900 3.000
PL2 OP1 P OP3 119.900 3.000
PL2 OP1 P OP4 108.200 3.000
PL2 OP2 P OP3 119.900 3.000
PL2 OP2 P OP4 108.200 3.000
PL2 OP3 P OP4 108.200 3.000
PL2 P OP4 C5M 120.500 3.000
PL2 OP4 C5M H5M1 109.470 3.000
PL2 OP4 C5M H5M2 109.470 3.000
PL2 OP4 C5M C5 109.470 3.000
PL2 H5M1 C5M H5M2 107.900 3.000
PL2 H5M1 C5M C5 109.470 3.000
PL2 H5M2 C5M C5 109.470 3.000
PL2 C5M C5 C6 120.000 3.000
PL2 C5M C5 C4 120.000 3.000
PL2 C6 C5 C4 120.000 3.000
PL2 C5 C6 H6 120.000 3.000
PL2 C5 C6 N1 120.000 3.000
PL2 H6 C6 N1 120.000 3.000
PL2 C6 N1 C2 120.000 3.000
PL2 C5 C4 C3 120.000 3.000
PL2 C5 C4 C4A 120.000 3.000
PL2 C3 C4 C4A 120.000 3.000
PL2 C4 C3 O3 120.000 3.000
PL2 C4 C3 C2 120.000 3.000
PL2 O3 C3 C2 120.000 3.000
PL2 C3 O3 HO3 109.470 3.000
PL2 C3 C2 C2A 120.000 3.000
PL2 C3 C2 N1 120.000 3.000
PL2 C2A C2 N1 120.000 3.000
PL2 C2 C2A H2A3 109.470 3.000
PL2 C2 C2A H2A2 109.470 3.000
PL2 C2 C2A H2A1 109.470 3.000
PL2 H2A3 C2A H2A2 109.470 3.000
PL2 H2A3 C2A H2A1 109.470 3.000
PL2 H2A2 C2A H2A1 109.470 3.000
PL2 C4 C4A H4A1 109.470 3.000
PL2 C4 C4A H4A2 109.470 3.000
PL2 C4 C4A N 109.500 3.000
PL2 H4A1 C4A H4A2 107.900 3.000
PL2 H4A1 C4A N 109.470 3.000
PL2 H4A2 C4A N 109.470 3.000
PL2 C4A N HN 118.500 3.000
PL2 C4A N CA 120.000 3.000
PL2 HN N CA 118.500 3.000
PL2 N CA HA1 109.470 3.000
PL2 N CA HA2 109.470 3.000
PL2 N CA CB 112.000 3.000
PL2 HA1 CA HA2 107.900 3.000
PL2 HA1 CA CB 109.470 3.000
PL2 HA2 CA CB 109.470 3.000
PL2 CA CB HB1 109.470 3.000
PL2 CA CB HB2 109.470 3.000
PL2 CA CB CG 111.000 3.000
PL2 HB1 CB HB2 107.900 3.000
PL2 HB1 CB CG 109.470 3.000
PL2 HB2 CB CG 109.470 3.000
PL2 CB CG HG1 109.470 3.000
PL2 CB CG HG2 109.470 3.000
PL2 CB CG CD 111.000 3.000
PL2 HG1 CG HG2 107.900 3.000
PL2 HG1 CG CD 109.470 3.000
PL2 HG2 CG CD 109.470 3.000
PL2 CG CD HD1 109.470 3.000
PL2 CG CD HD2 109.470 3.000
PL2 CG CD NE 112.000 3.000
PL2 HD1 CD HD2 107.900 3.000
PL2 HD1 CD NE 109.470 3.000
PL2 HD2 CD NE 109.470 3.000
PL2 CD NE HNE 118.500 3.000
PL2 CD NE CZ 121.500 3.000
PL2 HNE NE CZ 120.000 3.000
PL2 NE CZ NH1 120.000 3.000
PL2 NE CZ NH2 120.000 3.000
PL2 NH1 CZ NH2 120.000 3.000
PL2 CZ NH1 HH12 120.000 3.000
PL2 CZ NH1 HH11 120.000 3.000
PL2 HH12 NH1 HH11 120.000 3.000
PL2 CZ NH2 HNH2 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
PL2 var_1 OP1 P OP4 C5M -54.289 20.000 1
PL2 var_2 P OP4 C5M C5 -179.979 20.000 1
PL2 var_3 OP4 C5M C5 C4 90.001 20.000 2
PL2 CONST_1 C5M C5 C6 N1 180.000 0.000 0
PL2 CONST_2 C5 C6 N1 C2 0.000 0.000 0
PL2 CONST_3 C6 N1 C2 C3 0.000 0.000 0
PL2 CONST_4 C5M C5 C4 C4A 0.000 0.000 0
PL2 CONST_5 C5 C4 C3 C2 0.000 0.000 0
PL2 var_4 C4 C3 O3 HO3 35.482 20.000 1
PL2 CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PL2 var_5 C3 C2 C2A H2A1 -13.465 20.000 1
PL2 var_6 C5 C4 C4A N 90.010 20.000 2
PL2 var_7 C4 C4A N CA -179.507 20.000 3
PL2 var_8 C4A N CA CB -177.229 20.000 3
PL2 var_9 N CA CB CG 178.878 20.000 3
PL2 var_10 CA CB CG CD 179.226 20.000 3
PL2 var_11 CB CG CD NE 179.101 20.000 3
PL2 var_12 CG CD NE CZ 179.186 20.000 3
PL2 CONST_7 CD NE CZ NH2 180.000 0.000 0
PL2 CONST_8 NE CZ NH1 HH11 0.000 0.000 0
PL2 CONST_9 NE CZ NH2 HNH2 0.000 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
PL2 plan-1 N1 0.020
PL2 plan-1 C2 0.020
PL2 plan-1 C6 0.020
PL2 plan-1 C3 0.020
PL2 plan-1 C4 0.020
PL2 plan-1 C5 0.020
PL2 plan-1 C2A 0.020
PL2 plan-1 O3 0.020
PL2 plan-1 C4A 0.020
PL2 plan-1 C5M 0.020
PL2 plan-1 H6 0.020
PL2 plan-2 N 0.020
PL2 plan-2 C4A 0.020
PL2 plan-2 CA 0.020
PL2 plan-2 HN 0.020
PL2 plan-3 NE 0.020
PL2 plan-3 CD 0.020
PL2 plan-3 CZ 0.020
PL2 plan-3 HNE 0.020
PL2 plan-4 CZ 0.020
PL2 plan-4 NE 0.020
PL2 plan-4 NH2 0.020
PL2 plan-4 NH1 0.020
PL2 plan-4 HNH2 0.020
PL2 plan-4 HNE 0.020
PL2 plan-4 HH12 0.020
PL2 plan-4 HH11 0.020
PL2 plan-5 NH1 0.020
PL2 plan-5 CZ 0.020
PL2 plan-5 HH11 0.020
PL2 plan-5 HH12 0.020
# ------------------------------------------------------
|
