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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
NPL NPL 'N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPL
#
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
NPL O3P O OP -0.666 0.000 0.000 0.000
NPL P P P 0.000 0.000 0.000 0.000
NPL O1P O OP -0.666 0.000 0.000 0.000
NPL O2P O OP -0.666 0.000 0.000 0.000
NPL O4P O O2 0.000 0.000 0.000 0.000
NPL C5A C CH2 0.000 0.000 0.000 0.000
NPL H51 H H 0.000 0.000 0.000 0.000
NPL H52 H H 0.000 0.000 0.000 0.000
NPL C5 C CR6 0.000 0.000 0.000 0.000
NPL C6 C CR16 0.000 0.000 0.000 0.000
NPL H6 H H 0.000 0.000 0.000 0.000
NPL N1 N NR6 1.000 0.000 0.000 0.000
NPL C1 C CH3 0.000 0.000 0.000 0.000
NPL H13 H H 0.000 0.000 0.000 0.000
NPL H12 H H 0.000 0.000 0.000 0.000
NPL H11 H H 0.000 0.000 0.000 0.000
NPL C4 C CR6 0.000 0.000 0.000 0.000
NPL C4A C CH2 0.000 0.000 0.000 0.000
NPL H41 H H 0.000 0.000 0.000 0.000
NPL H42 H H 0.000 0.000 0.000 0.000
NPL N4 N NH2 0.000 0.000 0.000 0.000
NPL HN42 H H 0.000 0.000 0.000 0.000
NPL HN41 H H 0.000 0.000 0.000 0.000
NPL C3 C CR6 0.000 0.000 0.000 0.000
NPL O3 O OH1 0.000 0.000 0.000 0.000
NPL HO3 H H 0.000 0.000 0.000 0.000
NPL C2 C CR6 0.000 0.000 0.000 0.000
NPL C2A C CH3 0.000 0.000 0.000 0.000
NPL H23 H H 0.000 0.000 0.000 0.000
NPL H22 H H 0.000 0.000 0.000 0.000
NPL H21 H H 0.000 0.000 0.000 0.000
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
NPL O3P n/a P START
NPL P O3P O4P .
NPL O1P P . .
NPL O2P P . .
NPL O4P P C5A .
NPL C5A O4P C5 .
NPL H51 C5A . .
NPL H52 C5A . .
NPL C5 C5A C4 .
NPL C6 C5 N1 .
NPL H6 C6 . .
NPL N1 C6 C1 .
NPL C1 N1 H11 .
NPL H13 C1 . .
NPL H12 C1 . .
NPL H11 C1 . .
NPL C4 C5 C3 .
NPL C4A C4 N4 .
NPL H41 C4A . .
NPL H42 C4A . .
NPL N4 C4A HN41 .
NPL HN42 N4 . .
NPL HN41 N4 . .
NPL C3 C4 C2 .
NPL O3 C3 HO3 .
NPL HO3 O3 . .
NPL C2 C3 C2A .
NPL C2A C2 H21 .
NPL H23 C2A . .
NPL H22 C2A . .
NPL H21 C2A . END
NPL 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
NPL C1 N1 single 1.465 0.020
NPL N1 C2 single 1.410 0.020
NPL N1 C6 double 1.337 0.020
NPL H11 C1 single 1.059 0.020
NPL H12 C1 single 1.059 0.020
NPL H13 C1 single 1.059 0.020
NPL C2A C2 single 1.506 0.020
NPL C2 C3 double 1.487 0.020
NPL H21 C2A single 1.059 0.020
NPL H22 C2A single 1.059 0.020
NPL H23 C2A single 1.059 0.020
NPL O3 C3 single 1.362 0.020
NPL C3 C4 single 1.487 0.020
NPL HO3 O3 single 0.967 0.020
NPL C4A C4 single 1.511 0.020
NPL C4 C5 double 1.487 0.020
NPL N4 C4A single 1.450 0.020
NPL H41 C4A single 1.092 0.020
NPL H42 C4A single 1.092 0.020
NPL HN41 N4 single 1.010 0.020
NPL HN42 N4 single 1.010 0.020
NPL C5 C5A single 1.511 0.020
NPL C6 C5 single 1.390 0.020
NPL C5A O4P single 1.426 0.020
NPL H51 C5A single 1.092 0.020
NPL H52 C5A single 1.092 0.020
NPL O4P P single 1.610 0.020
NPL O1P P deloc 1.510 0.020
NPL O2P P deloc 1.510 0.020
NPL P O3P deloc 1.510 0.020
NPL H6 C6 single 1.083 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
NPL O3P P O1P 119.900 3.000
NPL O3P P O2P 119.900 3.000
NPL O3P P O4P 108.200 3.000
NPL O1P P O2P 119.900 3.000
NPL O1P P O4P 108.200 3.000
NPL O2P P O4P 108.200 3.000
NPL P O4P C5A 120.500 3.000
NPL O4P C5A H51 109.470 3.000
NPL O4P C5A H52 109.470 3.000
NPL O4P C5A C5 109.470 3.000
NPL H51 C5A H52 107.900 3.000
NPL H51 C5A C5 109.470 3.000
NPL H52 C5A C5 109.470 3.000
NPL C5A C5 C6 120.000 3.000
NPL C5A C5 C4 120.000 3.000
NPL C6 C5 C4 120.000 3.000
NPL C5 C6 H6 120.000 3.000
NPL C5 C6 N1 120.000 3.000
NPL H6 C6 N1 120.000 3.000
NPL C6 N1 C1 120.000 3.000
NPL C6 N1 C2 120.000 3.000
NPL C1 N1 C2 120.000 3.000
NPL N1 C1 H13 109.470 3.000
NPL N1 C1 H12 109.470 3.000
NPL N1 C1 H11 109.470 3.000
NPL H13 C1 H12 109.470 3.000
NPL H13 C1 H11 109.470 3.000
NPL H12 C1 H11 109.470 3.000
NPL C5 C4 C4A 120.000 3.000
NPL C5 C4 C3 120.000 3.000
NPL C4A C4 C3 120.000 3.000
NPL C4 C4A H41 109.470 3.000
NPL C4 C4A H42 109.470 3.000
NPL C4 C4A N4 109.500 3.000
NPL H41 C4A H42 107.900 3.000
NPL H41 C4A N4 109.470 3.000
NPL H42 C4A N4 109.470 3.000
NPL C4A N4 HN42 120.000 3.000
NPL C4A N4 HN41 120.000 3.000
NPL HN42 N4 HN41 120.000 3.000
NPL C4 C3 O3 120.000 3.000
NPL C4 C3 C2 120.000 3.000
NPL O3 C3 C2 120.000 3.000
NPL C3 O3 HO3 109.470 3.000
NPL C3 C2 C2A 120.000 3.000
NPL C3 C2 N1 120.000 3.000
NPL C2A C2 N1 120.000 3.000
NPL C2 C2A H23 109.470 3.000
NPL C2 C2A H22 109.470 3.000
NPL C2 C2A H21 109.470 3.000
NPL H23 C2A H22 109.470 3.000
NPL H23 C2A H21 109.470 3.000
NPL H22 C2A H21 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
NPL var_1 O3P P O4P C5A 0.000 20.000 1
NPL var_2 P O4P C5A C5 0.000 20.000 1
NPL var_3 O4P C5A C5 C4 0.000 20.000 2
NPL CONST_1 C5A C5 C6 N1 0.000 0.000 0
NPL CONST_2 C5 C6 N1 C1 0.000 0.000 0
NPL CONST_3 C6 N1 C2 C3 0.000 0.000 0
NPL var_4 C6 N1 C1 H11 0.000 20.000 1
NPL CONST_4 C5A C5 C4 C3 0.000 0.000 0
NPL var_5 C5 C4 C4A N4 0.000 20.000 2
NPL var_6 C4 C4A N4 HN41 0.000 20.000 1
NPL CONST_5 C5 C4 C3 C2 0.000 0.000 0
NPL var_7 C4 C3 O3 HO3 0.000 20.000 1
NPL CONST_6 C4 C3 C2 C2A 0.000 0.000 0
NPL var_8 C3 C2 C2A H21 0.000 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
NPL plan-1 N1 0.020
NPL plan-1 C1 0.020
NPL plan-1 C2 0.020
NPL plan-1 C6 0.020
NPL plan-1 C3 0.020
NPL plan-1 C4 0.020
NPL plan-1 C5 0.020
NPL plan-1 C2A 0.020
NPL plan-1 O3 0.020
NPL plan-1 C4A 0.020
NPL plan-1 C5A 0.020
NPL plan-1 H6 0.020
NPL plan-2 N4 0.020
NPL plan-2 C4A 0.020
NPL plan-2 HN41 0.020
NPL plan-2 HN42 0.020
# ------------------------------------------------------
|
