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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
PM9 PM9 '"(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-' non-polymer 40 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM9
#
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
PM9 O2P O OP -0.666 0.000 0.000 0.000
PM9 P P P 0.000 -1.372 0.637 0.038
PM9 O1P O OP -0.666 -1.529 1.417 1.325
PM9 O3P O OP -0.666 -1.528 1.572 -1.141
PM9 O4P O O2 0.000 -2.498 -0.511 -0.035
PM9 C5A C CH2 0.000 -3.896 -0.240 0.086
PM9 H5A1 H H 0.000 -4.203 0.442 -0.710
PM9 H5A2 H H 0.000 -4.093 0.222 1.056
PM9 C5 C CR6 0.000 -4.670 -1.528 -0.026
PM9 C6 C CR16 0.000 -4.021 -2.701 -0.211
PM9 H6 H H 0.000 -2.941 -2.709 -0.283
PM9 N1 N NR16 0.000 -4.707 -3.865 -0.307
PM9 HN H H 0.000 -4.184 -4.754 -0.441
PM9 C2 C CR6 0.000 -6.063 -3.898 -0.233
PM9 C2A C CH3 0.000 -6.786 -5.215 -0.352
PM9 H2A3 H H 0.000 -6.168 -5.991 0.018
PM9 H2A2 H H 0.000 -7.682 -5.178 0.212
PM9 H2A1 H H 0.000 -7.016 -5.401 -1.368
PM9 C4 C CR6 0.000 -6.080 -1.523 0.063
PM9 C3 C CR6 0.000 -6.773 -2.755 -0.047
PM9 O3 O OH1 0.000 -8.129 -2.792 0.032
PM9 H3 H H 0.000 -8.433 -3.705 -0.063
PM9 C4A C C1 0.000 -6.786 -0.316 0.256
PM9 H4 H H 0.000 -6.249 0.615 0.338
PM9 N N N 0.000 -8.100 -0.327 0.337
PM9 CA C C 0.000 -8.757 0.789 0.632
PM9 C C C 0.000 -10.152 0.806 0.603
PM9 O1 O OC -0.500 -10.785 -0.230 0.299
PM9 O2 O OC -0.500 -10.771 1.857 0.880
PM9 CB C CH2 0.000 -7.995 2.037 0.998
PM9 HBC1 H H 0.000 -7.101 1.764 1.562
PM9 HBC2 H H 0.000 -8.628 2.683 1.610
PM9 CG C CH2 0.000 -7.589 2.778 -0.278
PM9 HGC1 H H 0.000 -8.484 3.048 -0.842
PM9 HGC2 H H 0.000 -6.957 2.130 -0.889
PM9 SD S S2 0.000 -6.673 4.281 0.163
PM9 CE C CH3 0.000 -6.285 5.010 -1.453
PM9 HEC3 H H 0.000 -7.182 5.223 -1.981
PM9 HEC2 H H 0.000 -5.739 5.912 -1.324
PM9 HEC1 H H 0.000 -5.700 4.333 -2.027
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
PM9 O2P n/a P START
PM9 P O2P O4P .
PM9 O1P P . .
PM9 O3P P . .
PM9 O4P P C5A .
PM9 C5A O4P C5 .
PM9 H5A1 C5A . .
PM9 H5A2 C5A . .
PM9 C5 C5A C4 .
PM9 C6 C5 N1 .
PM9 H6 C6 . .
PM9 N1 C6 C2 .
PM9 HN N1 . .
PM9 C2 N1 C2A .
PM9 C2A C2 H2A1 .
PM9 H2A3 C2A . .
PM9 H2A2 C2A . .
PM9 H2A1 C2A . .
PM9 C4 C5 C4A .
PM9 C3 C4 O3 .
PM9 O3 C3 H3 .
PM9 H3 O3 . .
PM9 C4A C4 N .
PM9 H4 C4A . .
PM9 N C4A CA .
PM9 CA N CB .
PM9 C CA O2 .
PM9 O1 C . .
PM9 O2 C . .
PM9 CB CA CG .
PM9 HBC1 CB . .
PM9 HBC2 CB . .
PM9 CG CB SD .
PM9 HGC1 CG . .
PM9 HGC2 CG . .
PM9 SD CG CE .
PM9 CE SD HEC1 .
PM9 HEC3 CE . .
PM9 HEC2 CE . .
PM9 HEC1 CE . END
PM9 C2 C3 . 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
PM9 N C4A single 1.260 0.020
PM9 CA N double 1.260 0.020
PM9 O1 C deloc 1.250 0.020
PM9 O2 C deloc 1.250 0.020
PM9 C CA single 1.460 0.020
PM9 CG CB single 1.524 0.020
PM9 CB CA single 1.510 0.020
PM9 SD CG single 1.762 0.020
PM9 CE SD single 1.762 0.020
PM9 C2A C2 single 1.506 0.020
PM9 C2 C3 double 1.487 0.020
PM9 C2 N1 single 1.337 0.020
PM9 C3 C4 single 1.487 0.020
PM9 O3 C3 single 1.362 0.020
PM9 C4A C4 double 1.480 0.020
PM9 C4 C5 single 1.487 0.020
PM9 C5 C5A single 1.511 0.020
PM9 C6 C5 double 1.390 0.020
PM9 C5A O4P single 1.426 0.020
PM9 N1 C6 single 1.337 0.020
PM9 O1P P deloc 1.510 0.020
PM9 P O2P deloc 1.510 0.020
PM9 O3P P deloc 1.510 0.020
PM9 O4P P single 1.610 0.020
PM9 H4 C4A single 1.077 0.020
PM9 HBC1 CB single 1.092 0.020
PM9 HBC2 CB single 1.092 0.020
PM9 HGC1 CG single 1.092 0.020
PM9 HGC2 CG single 1.092 0.020
PM9 HEC1 CE single 1.059 0.020
PM9 HEC2 CE single 1.059 0.020
PM9 HEC3 CE single 1.059 0.020
PM9 H2A1 C2A single 1.059 0.020
PM9 H2A2 C2A single 1.059 0.020
PM9 H2A3 C2A single 1.059 0.020
PM9 H3 O3 single 0.967 0.020
PM9 H5A1 C5A single 1.092 0.020
PM9 H5A2 C5A single 1.092 0.020
PM9 H6 C6 single 1.083 0.020
PM9 HN N1 single 1.040 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
PM9 O2P P O1P 119.900 3.000
PM9 O2P P O3P 119.900 3.000
PM9 O2P P O4P 108.200 3.000
PM9 O1P P O3P 119.900 3.000
PM9 O1P P O4P 108.200 3.000
PM9 O3P P O4P 108.200 3.000
PM9 P O4P C5A 120.500 3.000
PM9 O4P C5A H5A1 109.470 3.000
PM9 O4P C5A H5A2 109.470 3.000
PM9 O4P C5A C5 109.470 3.000
PM9 H5A1 C5A H5A2 107.900 3.000
PM9 H5A1 C5A C5 109.470 3.000
PM9 H5A2 C5A C5 109.470 3.000
PM9 C5A C5 C6 120.000 3.000
PM9 C5A C5 C4 120.000 3.000
PM9 C6 C5 C4 120.000 3.000
PM9 C5 C6 H6 120.000 3.000
PM9 C5 C6 N1 120.000 3.000
PM9 H6 C6 N1 120.000 3.000
PM9 C6 N1 HN 120.000 3.000
PM9 C6 N1 C2 120.000 3.000
PM9 HN N1 C2 120.000 3.000
PM9 N1 C2 C2A 120.000 3.000
PM9 N1 C2 C3 120.000 3.000
PM9 C2A C2 C3 120.000 3.000
PM9 C2 C2A H2A3 109.470 3.000
PM9 C2 C2A H2A2 109.470 3.000
PM9 C2 C2A H2A1 109.470 3.000
PM9 H2A3 C2A H2A2 109.470 3.000
PM9 H2A3 C2A H2A1 109.470 3.000
PM9 H2A2 C2A H2A1 109.470 3.000
PM9 C5 C4 C3 120.000 3.000
PM9 C5 C4 C4A 120.000 3.000
PM9 C3 C4 C4A 120.000 3.000
PM9 C4 C3 O3 120.000 3.000
PM9 C4 C3 C2 120.000 3.000
PM9 O3 C3 C2 120.000 3.000
PM9 C3 O3 H3 109.470 3.000
PM9 C4 C4A H4 120.000 3.000
PM9 C4 C4A N 120.000 3.000
PM9 H4 C4A N 120.000 3.000
PM9 C4A N CA 120.000 3.000
PM9 N CA C 116.500 3.000
PM9 N CA CB 116.500 3.000
PM9 C CA CB 120.000 3.000
PM9 CA C O1 120.000 3.000
PM9 CA C O2 120.000 3.000
PM9 O1 C O2 123.000 3.000
PM9 CA CB HBC1 109.470 3.000
PM9 CA CB HBC2 109.470 3.000
PM9 CA CB CG 109.470 3.000
PM9 HBC1 CB HBC2 107.900 3.000
PM9 HBC1 CB CG 109.470 3.000
PM9 HBC2 CB CG 109.470 3.000
PM9 CB CG HGC1 109.470 3.000
PM9 CB CG HGC2 109.470 3.000
PM9 CB CG SD 109.500 3.000
PM9 HGC1 CG HGC2 107.900 3.000
PM9 HGC1 CG SD 109.500 3.000
PM9 HGC2 CG SD 109.500 3.000
PM9 CG SD CE 102.980 3.000
PM9 SD CE HEC3 109.500 3.000
PM9 SD CE HEC2 109.500 3.000
PM9 SD CE HEC1 109.500 3.000
PM9 HEC3 CE HEC2 109.470 3.000
PM9 HEC3 CE HEC1 109.470 3.000
PM9 HEC2 CE HEC1 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
PM9 var_1 O2P P O4P C5A 174.980 20.000 1
PM9 var_2 P O4P C5A C5 -179.997 20.000 1
PM9 var_3 O4P C5A C5 C4 179.967 20.000 2
PM9 CONST_1 C5A C5 C6 N1 180.000 0.000 0
PM9 CONST_2 C5 C6 N1 C2 0.000 0.000 0
PM9 CONST_3 C6 N1 C2 C2A 180.000 0.000 0
PM9 CONST_4 N1 C2 C3 C4 0.000 0.000 0
PM9 var_4 N1 C2 C2A H2A1 -90.269 20.000 1
PM9 CONST_5 C5A C5 C4 C4A 0.000 0.000 0
PM9 CONST_6 C5 C4 C3 O3 180.000 0.000 0
PM9 var_5 C4 C3 O3 H3 179.998 20.000 1
PM9 CONST_7 C5 C4 C4A N 179.996 0.000 0
PM9 var_6 C4 C4A N CA 174.294 20.000 1
PM9 CONST_8 C4A N CA CB 0.000 0.000 0
PM9 var_7 N CA C O2 -179.979 20.000 1
PM9 var_8 N CA CB CG 84.703 20.000 3
PM9 var_9 CA CB CG SD 179.966 20.000 3
PM9 var_10 CB CG SD CE -179.988 20.000 1
PM9 var_11 CG SD CE HEC1 -60.002 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
PM9 plan-1 N 0.020
PM9 plan-1 C4A 0.020
PM9 plan-1 CA 0.020
PM9 plan-1 C 0.020
PM9 plan-1 CB 0.020
PM9 plan-1 H4 0.020
PM9 plan-2 C 0.020
PM9 plan-2 O2 0.020
PM9 plan-2 O1 0.020
PM9 plan-2 CA 0.020
PM9 plan-3 C2 0.020
PM9 plan-3 C2A 0.020
PM9 plan-3 C3 0.020
PM9 plan-3 N1 0.020
PM9 plan-3 C4 0.020
PM9 plan-3 C5 0.020
PM9 plan-3 C6 0.020
PM9 plan-3 O3 0.020
PM9 plan-3 C4A 0.020
PM9 plan-3 N 0.020
PM9 plan-3 H4 0.020
PM9 plan-3 C5A 0.020
PM9 plan-3 H6 0.020
PM9 plan-3 HN 0.020
# ------------------------------------------------------
|
