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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
PXG PXG '3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZ' non-polymer 39 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXG
#
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
PXG O8 O OC -0.500 0.000 0.000 0.000
PXG C7 C C 0.000 -0.282 -1.200 -0.210
PXG O2 O OC -0.500 0.553 -1.954 -0.756
PXG C8 C CR6 0.000 -1.604 -1.729 0.189
PXG C13 C CR16 0.000 -1.922 -3.068 -0.044
PXG H13 H H 0.000 -1.200 -3.722 -0.517
PXG C12 C CR16 0.000 -3.157 -3.559 0.329
PXG H12 H H 0.000 -3.402 -4.598 0.148
PXG C11 C CR16 0.000 -4.081 -2.728 0.932
PXG H11 H H 0.000 -5.049 -3.119 1.222
PXG C10 C CR6 0.000 -3.775 -1.393 1.169
PXG C9 C CR16 0.000 -2.539 -0.889 0.794
PXG H9 H H 0.000 -2.301 0.153 0.969
PXG N9 N NH1 0.000 -4.714 -0.558 1.780
PXG HN9 H H 0.000 -4.491 0.412 1.952
PXG C4A C CH2 0.000 -6.022 -1.089 2.172
PXG H4A1 H H 0.000 -5.885 -1.902 2.887
PXG H4A2 H H 0.000 -6.540 -1.468 1.288
PXG C4 C CR6 0.000 -6.840 0.006 2.804
PXG C3 C CR6 0.000 -6.784 0.236 4.175
PXG O3 O OH1 0.000 -5.991 -0.529 4.971
PXG HO3 H H 0.000 -5.113 -0.127 5.033
PXG C2 C CR6 0.000 -7.557 1.250 4.720
PXG C2A C CH3 0.000 -7.511 1.508 6.204
PXG H2A3 H H 0.000 -6.557 1.243 6.579
PXG H2A2 H H 0.000 -7.690 2.535 6.389
PXG H2A1 H H 0.000 -8.254 0.928 6.686
PXG C5 C CR6 0.000 -7.663 0.811 2.034
PXG C6 C CR16 0.000 -8.399 1.805 2.649
PXG H6 H H 0.000 -9.045 2.438 2.052
PXG N1 N NRD6 0.000 -8.327 1.994 3.951
PXG C5A C CH2 0.000 -7.753 0.606 0.545
PXG H5A1 H H 0.000 -8.110 -0.405 0.339
PXG H5A2 H H 0.000 -6.765 0.740 0.100
PXG OP4 O O2 0.000 -8.662 1.556 -0.013
PXG P P P 0.000 -8.710 1.280 -1.598
PXG OP1 O OP -0.666 -9.659 2.260 -2.252
PXG OP2 O OP -0.666 -7.325 1.453 -2.182
PXG OP3 O OP -0.666 -9.190 -0.133 -1.850
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
PXG O8 n/a C7 START
PXG C7 O8 C8 .
PXG O2 C7 . .
PXG C8 C7 C13 .
PXG C13 C8 C12 .
PXG H13 C13 . .
PXG C12 C13 C11 .
PXG H12 C12 . .
PXG C11 C12 C10 .
PXG H11 C11 . .
PXG C10 C11 N9 .
PXG C9 C10 H9 .
PXG H9 C9 . .
PXG N9 C10 C4A .
PXG HN9 N9 . .
PXG C4A N9 C4 .
PXG H4A1 C4A . .
PXG H4A2 C4A . .
PXG C4 C4A C5 .
PXG C3 C4 C2 .
PXG O3 C3 HO3 .
PXG HO3 O3 . .
PXG C2 C3 C2A .
PXG C2A C2 H2A1 .
PXG H2A3 C2A . .
PXG H2A2 C2A . .
PXG H2A1 C2A . .
PXG C5 C4 C5A .
PXG C6 C5 N1 .
PXG H6 C6 . .
PXG N1 C6 . .
PXG C5A C5 OP4 .
PXG H5A1 C5A . .
PXG H5A2 C5A . .
PXG OP4 C5A P .
PXG P OP4 OP3 .
PXG OP1 P . .
PXG OP2 P . .
PXG OP3 P . END
PXG N1 C2 . ADD
PXG C8 C9 . 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
PXG N1 C2 double 1.350 0.020
PXG N1 C6 single 1.337 0.020
PXG C2A C2 single 1.506 0.020
PXG C2 C3 single 1.487 0.020
PXG H2A1 C2A single 1.059 0.020
PXG H2A2 C2A single 1.059 0.020
PXG H2A3 C2A single 1.059 0.020
PXG O3 C3 single 1.362 0.020
PXG C3 C4 double 1.487 0.020
PXG HO3 O3 single 0.967 0.020
PXG C6 C5 double 1.390 0.020
PXG C5A C5 single 1.511 0.020
PXG C5 C4 single 1.487 0.020
PXG H6 C6 single 1.083 0.020
PXG OP4 C5A single 1.426 0.020
PXG H5A1 C5A single 1.092 0.020
PXG H5A2 C5A single 1.092 0.020
PXG P OP4 single 1.610 0.020
PXG OP1 P deloc 1.510 0.020
PXG OP2 P deloc 1.510 0.020
PXG OP3 P deloc 1.510 0.020
PXG C4 C4A single 1.511 0.020
PXG C4A N9 single 1.450 0.020
PXG H4A1 C4A single 1.092 0.020
PXG H4A2 C4A single 1.092 0.020
PXG C8 C7 single 1.500 0.020
PXG O2 C7 deloc 1.250 0.020
PXG C7 O8 deloc 1.250 0.020
PXG C8 C9 double 1.390 0.020
PXG C13 C8 single 1.390 0.020
PXG C9 C10 single 1.390 0.020
PXG H9 C9 single 1.083 0.020
PXG C10 C11 double 1.390 0.020
PXG N9 C10 single 1.350 0.020
PXG C11 C12 single 1.390 0.020
PXG H11 C11 single 1.083 0.020
PXG C12 C13 double 1.390 0.020
PXG H12 C12 single 1.083 0.020
PXG H13 C13 single 1.083 0.020
PXG HN9 N9 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
PXG O8 C7 O2 123.000 3.000
PXG O8 C7 C8 120.000 3.000
PXG O2 C7 C8 120.000 3.000
PXG C7 C8 C13 120.000 3.000
PXG C7 C8 C9 120.000 3.000
PXG C13 C8 C9 120.000 3.000
PXG C8 C13 H13 120.000 3.000
PXG C8 C13 C12 120.000 3.000
PXG H13 C13 C12 120.000 3.000
PXG C13 C12 H12 120.000 3.000
PXG C13 C12 C11 120.000 3.000
PXG H12 C12 C11 120.000 3.000
PXG C12 C11 H11 120.000 3.000
PXG C12 C11 C10 120.000 3.000
PXG H11 C11 C10 120.000 3.000
PXG C11 C10 C9 120.000 3.000
PXG C11 C10 N9 120.000 3.000
PXG C9 C10 N9 120.000 3.000
PXG C10 C9 H9 120.000 3.000
PXG C10 C9 C8 120.000 3.000
PXG H9 C9 C8 120.000 3.000
PXG C10 N9 HN9 120.000 3.000
PXG C10 N9 C4A 120.000 3.000
PXG HN9 N9 C4A 118.500 3.000
PXG N9 C4A H4A1 109.470 3.000
PXG N9 C4A H4A2 109.470 3.000
PXG N9 C4A C4 109.500 3.000
PXG H4A1 C4A H4A2 107.900 3.000
PXG H4A1 C4A C4 109.470 3.000
PXG H4A2 C4A C4 109.470 3.000
PXG C4A C4 C3 120.000 3.000
PXG C4A C4 C5 120.000 3.000
PXG C3 C4 C5 120.000 3.000
PXG C4 C3 O3 120.000 3.000
PXG C4 C3 C2 120.000 3.000
PXG O3 C3 C2 120.000 3.000
PXG C3 O3 HO3 109.470 3.000
PXG C3 C2 C2A 120.000 3.000
PXG C3 C2 N1 120.000 3.000
PXG C2A C2 N1 120.000 3.000
PXG C2 C2A H2A3 109.470 3.000
PXG C2 C2A H2A2 109.470 3.000
PXG C2 C2A H2A1 109.470 3.000
PXG H2A3 C2A H2A2 109.470 3.000
PXG H2A3 C2A H2A1 109.470 3.000
PXG H2A2 C2A H2A1 109.470 3.000
PXG C4 C5 C6 120.000 3.000
PXG C4 C5 C5A 120.000 3.000
PXG C6 C5 C5A 120.000 3.000
PXG C5 C6 H6 120.000 3.000
PXG C5 C6 N1 120.000 3.000
PXG H6 C6 N1 120.000 3.000
PXG C6 N1 C2 120.000 3.000
PXG C5 C5A H5A1 109.470 3.000
PXG C5 C5A H5A2 109.470 3.000
PXG C5 C5A OP4 109.470 3.000
PXG H5A1 C5A H5A2 107.900 3.000
PXG H5A1 C5A OP4 109.470 3.000
PXG H5A2 C5A OP4 109.470 3.000
PXG C5A OP4 P 120.500 3.000
PXG OP4 P OP1 108.200 3.000
PXG OP4 P OP2 108.200 3.000
PXG OP4 P OP3 108.200 3.000
PXG OP1 P OP2 119.900 3.000
PXG OP1 P OP3 119.900 3.000
PXG OP2 P OP3 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
PXG var_1 O8 C7 C8 C13 179.993 20.000 1
PXG CONST_1 C7 C8 C9 C10 180.000 0.000 0
PXG CONST_2 C7 C8 C13 C12 180.000 0.000 0
PXG CONST_3 C8 C13 C12 C11 0.000 0.000 0
PXG CONST_4 C13 C12 C11 C10 0.000 0.000 0
PXG CONST_5 C12 C11 C10 N9 180.000 0.000 0
PXG CONST_6 C11 C10 C9 C8 0.000 0.000 0
PXG var_2 C11 C10 N9 C4A -0.013 20.000 1
PXG var_3 C10 N9 C4A C4 179.985 20.000 3
PXG var_4 N9 C4A C4 C5 90.046 20.000 2
PXG CONST_7 C4A C4 C3 C2 180.000 0.000 0
PXG var_5 C4 C3 O3 HO3 89.973 20.000 1
PXG CONST_8 C4 C3 C2 C2A 180.000 0.000 0
PXG var_6 C3 C2 C2A H2A1 -90.298 20.000 1
PXG CONST_9 C4A C4 C5 C5A 0.000 0.000 0
PXG CONST_10 C4 C5 C6 N1 0.000 0.000 0
PXG CONST_11 C5 C6 N1 C2 0.000 0.000 0
PXG CONST_12 C6 N1 C2 C3 0.000 0.000 0
PXG var_7 C4 C5 C5A OP4 -179.993 20.000 2
PXG var_8 C5 C5A OP4 P -179.941 20.000 1
PXG var_9 C5A OP4 P OP3 59.995 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
PXG plan-1 N1 0.020
PXG plan-1 C2 0.020
PXG plan-1 C6 0.020
PXG plan-1 C3 0.020
PXG plan-1 C5 0.020
PXG plan-1 C4 0.020
PXG plan-1 C2A 0.020
PXG plan-1 O3 0.020
PXG plan-1 C5A 0.020
PXG plan-1 H6 0.020
PXG plan-1 C4A 0.020
PXG plan-2 C7 0.020
PXG plan-2 C8 0.020
PXG plan-2 O2 0.020
PXG plan-2 O8 0.020
PXG plan-3 C8 0.020
PXG plan-3 C7 0.020
PXG plan-3 C9 0.020
PXG plan-3 C13 0.020
PXG plan-3 C10 0.020
PXG plan-3 C11 0.020
PXG plan-3 C12 0.020
PXG plan-3 H9 0.020
PXG plan-3 N9 0.020
PXG plan-3 H11 0.020
PXG plan-3 H12 0.020
PXG plan-3 H13 0.020
PXG plan-3 HN9 0.020
PXG plan-4 N9 0.020
PXG plan-4 C4A 0.020
PXG plan-4 C10 0.020
PXG plan-4 HN9 0.020
# ------------------------------------------------------
|
