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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
MPL MPL 'N-METHYL-PYRIDOXAL-5'-PHOSPHATE ' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPL
#
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
MPL O O O 0.000 0.000 0.000 0.000
MPL C4A C C1 0.000 -1.209 0.107 -0.006
MPL H H H 0.000 -1.663 1.083 -0.018
MPL C4 C CR6 0.000 -2.053 -1.098 0.004
MPL C3 C CR6 0.000 -1.482 -2.383 0.018
MPL O3 O OH1 0.000 -0.135 -2.539 0.024
MPL HO3 H H 0.000 0.187 -2.586 -0.886
MPL C2 C CR6 0.000 -2.323 -3.490 0.026
MPL C2A C CH3 0.000 -1.731 -4.875 0.041
MPL H23 H H 0.000 -2.385 -5.544 -0.454
MPL H22 H H 0.000 -0.795 -4.864 -0.454
MPL H21 H H 0.000 -1.596 -5.190 1.044
MPL N1 N NR6 1.000 -3.631 -3.343 0.014
MPL C6 C CR16 0.000 -4.205 -2.154 0.005
MPL H6 H H 0.000 -5.286 -2.085 0.005
MPL C1 C CH3 0.000 -4.478 -4.537 0.021
MPL H13 H H 0.000 -3.977 -5.322 0.526
MPL H12 H H 0.000 -5.388 -4.322 0.519
MPL H11 H H 0.000 -4.681 -4.832 -0.975
MPL C5 C CR6 0.000 -3.452 -0.999 -0.003
MPL C5A C CH2 0.000 -4.122 0.350 -0.019
MPL H51 H H 0.000 -3.819 0.896 -0.915
MPL H52 H H 0.000 -3.825 0.914 0.868
MPL O4P O O2 0.000 -5.541 0.178 -0.023
MPL P P P 0.000 -6.190 1.650 -0.041
MPL O1P O OP -0.666 -5.640 2.431 -1.215
MPL O2P O OP -0.666 -7.693 1.538 -0.169
MPL O3P O OP -0.666 -5.847 2.368 1.246
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
MPL O n/a C4A START
MPL C4A O C4 .
MPL H C4A . .
MPL C4 C4A C5 .
MPL C3 C4 C2 .
MPL O3 C3 HO3 .
MPL HO3 O3 . .
MPL C2 C3 N1 .
MPL C2A C2 H21 .
MPL H23 C2A . .
MPL H22 C2A . .
MPL H21 C2A . .
MPL N1 C2 C1 .
MPL C6 N1 H6 .
MPL H6 C6 . .
MPL C1 N1 H11 .
MPL H13 C1 . .
MPL H12 C1 . .
MPL H11 C1 . .
MPL C5 C4 C5A .
MPL C5A C5 O4P .
MPL H51 C5A . .
MPL H52 C5A . .
MPL O4P C5A P .
MPL P O4P O3P .
MPL O1P P . .
MPL O2P P . .
MPL O3P P . END
MPL C5 C6 . 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
MPL O1P P deloc 1.510 0.020
MPL O2P P deloc 1.510 0.020
MPL O3P P deloc 1.510 0.020
MPL P O4P single 1.610 0.020
MPL O4P C5A single 1.426 0.020
MPL C5A C5 single 1.511 0.020
MPL H51 C5A single 1.092 0.020
MPL H52 C5A single 1.092 0.020
MPL C5 C6 single 1.390 0.020
MPL C5 C4 double 1.487 0.020
MPL C1 N1 single 1.465 0.020
MPL C6 N1 double 1.337 0.020
MPL N1 C2 single 1.410 0.020
MPL H11 C1 single 1.059 0.020
MPL H12 C1 single 1.059 0.020
MPL H13 C1 single 1.059 0.020
MPL H6 C6 single 1.083 0.020
MPL C2A C2 single 1.506 0.020
MPL C2 C3 double 1.487 0.020
MPL H21 C2A single 1.059 0.020
MPL H22 C2A single 1.059 0.020
MPL H23 C2A single 1.059 0.020
MPL O3 C3 single 1.362 0.020
MPL C3 C4 single 1.487 0.020
MPL HO3 O3 single 0.967 0.020
MPL C4 C4A single 1.480 0.020
MPL C4A O double 1.220 0.020
MPL H C4A single 1.077 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
MPL O C4A H 123.000 3.000
MPL O C4A C4 120.000 3.000
MPL H C4A C4 120.000 3.000
MPL C4A C4 C3 120.000 3.000
MPL C4A C4 C5 120.000 3.000
MPL C3 C4 C5 120.000 3.000
MPL C4 C3 O3 120.000 3.000
MPL C4 C3 C2 120.000 3.000
MPL O3 C3 C2 120.000 3.000
MPL C3 O3 HO3 109.470 3.000
MPL C3 C2 C2A 120.000 3.000
MPL C3 C2 N1 120.000 3.000
MPL C2A C2 N1 120.000 3.000
MPL C2 C2A H23 109.470 3.000
MPL C2 C2A H22 109.470 3.000
MPL C2 C2A H21 109.470 3.000
MPL H23 C2A H22 109.470 3.000
MPL H23 C2A H21 109.470 3.000
MPL H22 C2A H21 109.470 3.000
MPL C2 N1 C6 120.000 3.000
MPL C2 N1 C1 120.000 3.000
MPL C6 N1 C1 120.000 3.000
MPL N1 C6 H6 120.000 3.000
MPL N1 C6 C5 120.000 3.000
MPL H6 C6 C5 120.000 3.000
MPL N1 C1 H13 109.470 3.000
MPL N1 C1 H12 109.470 3.000
MPL N1 C1 H11 109.470 3.000
MPL H13 C1 H12 109.470 3.000
MPL H13 C1 H11 109.470 3.000
MPL H12 C1 H11 109.470 3.000
MPL C4 C5 C5A 120.000 3.000
MPL C4 C5 C6 120.000 3.000
MPL C5A C5 C6 120.000 3.000
MPL C5 C5A H51 109.470 3.000
MPL C5 C5A H52 109.470 3.000
MPL C5 C5A O4P 109.470 3.000
MPL H51 C5A H52 107.900 3.000
MPL H51 C5A O4P 109.470 3.000
MPL H52 C5A O4P 109.470 3.000
MPL C5A O4P P 120.500 3.000
MPL O4P P O1P 108.200 3.000
MPL O4P P O2P 108.200 3.000
MPL O4P P O3P 108.200 3.000
MPL O1P P O2P 119.900 3.000
MPL O1P P O3P 119.900 3.000
MPL 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
MPL var_1 O C4A C4 C5 -179.972 20.000 1
MPL CONST_1 C4A C4 C3 C2 180.000 0.000 0
MPL var_2 C4 C3 O3 HO3 -90.020 20.000 1
MPL CONST_2 C4 C3 C2 N1 0.000 0.000 0
MPL var_3 C3 C2 C2A H21 89.991 20.000 1
MPL CONST_3 C3 C2 N1 C1 180.000 0.000 0
MPL CONST_4 C2 N1 C6 C5 0.000 0.000 0
MPL var_4 C2 N1 C1 H11 -90.507 20.000 1
MPL CONST_5 C4A C4 C5 C5A 0.000 0.000 0
MPL CONST_6 C4 C5 C6 N1 0.000 0.000 0
MPL var_5 C4 C5 C5A O4P -179.964 20.000 2
MPL var_6 C5 C5A O4P P -179.963 20.000 1
MPL var_7 C5A O4P P O3P -65.031 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
MPL plan-1 C5 0.020
MPL plan-1 C5A 0.020
MPL plan-1 C6 0.020
MPL plan-1 C4 0.020
MPL plan-1 N1 0.020
MPL plan-1 C2 0.020
MPL plan-1 C3 0.020
MPL plan-1 C1 0.020
MPL plan-1 H6 0.020
MPL plan-1 C2A 0.020
MPL plan-1 O3 0.020
MPL plan-1 C4A 0.020
MPL plan-1 H 0.020
MPL plan-2 C4A 0.020
MPL plan-2 C4 0.020
MPL plan-2 O 0.020
MPL plan-2 H 0.020
# ------------------------------------------------------
|
