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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
PMM PMM 'PTERIN-6-YL-METHYL-MONOPHOSPHATE ' non-polymer 24 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMM
#
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
PMM O3P O OP -0.666 0.000 0.000 0.000
PMM PA P P 0.000 -0.502 1.130 0.873
PMM O1P O OP -0.666 -0.670 2.377 0.033
PMM O2P O OP -0.666 0.497 1.394 1.978
PMM O10 O O2 0.000 -1.920 0.720 1.516
PMM C9 C CH2 0.000 -2.816 0.484 0.428
PMM H91 H H 0.000 -2.425 -0.323 -0.195
PMM H92 H H 0.000 -2.908 1.393 -0.170
PMM C6 C CR6 0.000 -4.168 0.095 0.966
PMM C7 C CR16 0.000 -4.368 0.020 2.340
PMM H7 H H 0.000 -3.550 0.241 3.014
PMM N8 N NRD6 0.000 -5.543 -0.318 2.832
PMM C8A C CR66 0.000 -6.552 -0.590 2.002
PMM N1 N NRD6 0.000 -7.767 -0.938 2.463
PMM C4A C CR66 0.000 -6.341 -0.512 0.607
PMM N5 N NRD6 0.000 -5.151 -0.170 0.130
PMM C4 C CR6 0.000 -7.474 -0.819 -0.283
PMM O4 O O 0.000 -7.357 -0.770 -1.493
PMM N3 N NR16 0.000 -8.648 -1.161 0.297
PMM HN3 H H 0.000 -9.470 -1.391 -0.298
PMM C2 C CR6 0.000 -8.761 -1.205 1.653
PMM N2 N NH2 0.000 -9.971 -1.553 2.196
PMM HN22 H H 0.000 -10.759 -1.765 1.596
PMM HN21 H H 0.000 -10.085 -1.600 3.202
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
PMM O3P n/a PA START
PMM PA O3P O10 .
PMM O1P PA . .
PMM O2P PA . .
PMM O10 PA C9 .
PMM C9 O10 C6 .
PMM H91 C9 . .
PMM H92 C9 . .
PMM C6 C9 C7 .
PMM C7 C6 N8 .
PMM H7 C7 . .
PMM N8 C7 C8A .
PMM C8A N8 C4A .
PMM N1 C8A . .
PMM C4A C8A C4 .
PMM N5 C4A . .
PMM C4 C4A N3 .
PMM O4 C4 . .
PMM N3 C4 C2 .
PMM HN3 N3 . .
PMM C2 N3 N2 .
PMM N2 C2 HN21 .
PMM HN22 N2 . .
PMM HN21 N2 . END
PMM N5 C6 . ADD
PMM 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
PMM N5 C6 double 1.350 0.020
PMM N5 C4A single 1.350 0.020
PMM C7 C6 single 1.390 0.020
PMM C6 C9 single 1.511 0.020
PMM N8 C7 double 1.337 0.020
PMM H7 C7 single 1.083 0.020
PMM C8A N8 single 1.350 0.020
PMM N1 C2 double 1.350 0.020
PMM N1 C8A single 1.350 0.020
PMM N2 C2 single 1.355 0.020
PMM C2 N3 single 1.337 0.020
PMM HN21 N2 single 1.010 0.020
PMM HN22 N2 single 1.010 0.020
PMM N3 C4 single 1.337 0.020
PMM HN3 N3 single 1.040 0.020
PMM O4 C4 double 1.250 0.020
PMM C4 C4A single 1.490 0.020
PMM C4A C8A double 1.490 0.020
PMM C9 O10 single 1.426 0.020
PMM H91 C9 single 1.092 0.020
PMM H92 C9 single 1.092 0.020
PMM O10 PA single 1.610 0.020
PMM O1P PA deloc 1.510 0.020
PMM O2P PA deloc 1.510 0.020
PMM PA O3P deloc 1.510 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
PMM O3P PA O1P 119.900 3.000
PMM O3P PA O2P 119.900 3.000
PMM O3P PA O10 108.200 3.000
PMM O1P PA O2P 119.900 3.000
PMM O1P PA O10 108.200 3.000
PMM O2P PA O10 108.200 3.000
PMM PA O10 C9 120.500 3.000
PMM O10 C9 H91 109.470 3.000
PMM O10 C9 H92 109.470 3.000
PMM O10 C9 C6 109.470 3.000
PMM H91 C9 H92 107.900 3.000
PMM H91 C9 C6 109.470 3.000
PMM H92 C9 C6 109.470 3.000
PMM C9 C6 C7 120.000 3.000
PMM C9 C6 N5 120.000 3.000
PMM C7 C6 N5 120.000 3.000
PMM C6 C7 H7 120.000 3.000
PMM C6 C7 N8 120.000 3.000
PMM H7 C7 N8 120.000 3.000
PMM C7 N8 C8A 120.000 3.000
PMM N8 C8A N1 120.000 3.000
PMM N8 C8A C4A 120.000 3.000
PMM N1 C8A C4A 120.000 3.000
PMM C8A N1 C2 120.000 3.000
PMM C8A C4A N5 120.000 3.000
PMM C8A C4A C4 120.000 3.000
PMM N5 C4A C4 120.000 3.000
PMM C4A N5 C6 120.000 3.000
PMM C4A C4 O4 120.000 3.000
PMM C4A C4 N3 120.000 3.000
PMM O4 C4 N3 120.000 3.000
PMM C4 N3 HN3 120.000 3.000
PMM C4 N3 C2 120.000 3.000
PMM HN3 N3 C2 120.000 3.000
PMM N3 C2 N2 120.000 3.000
PMM N3 C2 N1 120.000 3.000
PMM N2 C2 N1 120.000 3.000
PMM C2 N2 HN22 120.000 3.000
PMM C2 N2 HN21 120.000 3.000
PMM HN22 N2 HN21 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
PMM var_1 O3P PA O10 C9 -60.002 20.000 1
PMM var_2 PA O10 C9 C6 -179.992 20.000 1
PMM var_3 O10 C9 C6 C7 0.059 20.000 2
PMM CONST_1 C9 C6 C7 N8 180.000 0.000 0
PMM CONST_2 C6 C7 N8 C8A 0.000 0.000 0
PMM CONST_3 C7 N8 C8A C4A 0.000 0.000 0
PMM CONST_4 N8 C8A N1 C2 180.000 0.000 0
PMM CONST_5 C8A N1 C2 N3 0.000 0.000 0
PMM CONST_6 N8 C8A C4A C4 180.000 0.000 0
PMM CONST_7 C8A C4A N5 C6 0.000 0.000 0
PMM CONST_8 C4A N5 C6 C9 180.000 0.000 0
PMM CONST_9 C8A C4A C4 N3 0.000 0.000 0
PMM CONST_10 C4A C4 N3 C2 0.000 0.000 0
PMM CONST_11 C4 N3 C2 N2 180.000 0.000 0
PMM CONST_12 N3 C2 N2 HN21 179.686 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
PMM plan-1 N5 0.020
PMM plan-1 C6 0.020
PMM plan-1 C4A 0.020
PMM plan-1 C7 0.020
PMM plan-1 N8 0.020
PMM plan-1 C9 0.020
PMM plan-1 H7 0.020
PMM plan-1 C8A 0.020
PMM plan-1 N1 0.020
PMM plan-1 C2 0.020
PMM plan-1 N3 0.020
PMM plan-1 C4 0.020
PMM plan-1 N2 0.020
PMM plan-1 HN3 0.020
PMM plan-1 O4 0.020
PMM plan-1 HN22 0.020
PMM plan-1 HN21 0.020
PMM plan-2 N2 0.020
PMM plan-2 C2 0.020
PMM plan-2 HN21 0.020
PMM plan-2 HN22 0.020
# ------------------------------------------------------
|
