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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
NFM NFM 'N-[(4-amino-2-methylpyrimidin-5-yl)m' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFM
#
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
NFM O1 O O 0.000 0.000 0.000 0.000
NFM C7 C C1 0.000 -0.735 0.066 0.963
NFM H7 H H 0.000 -0.323 0.216 1.946
NFM N4 N NH1 0.000 -2.069 -0.050 0.801
NFM HN4 H H 0.000 -2.681 0.006 1.602
NFM C6 C CH2 0.000 -2.629 -0.255 -0.537
NFM H6 H H 0.000 -2.230 -1.180 -0.960
NFM H6A H H 0.000 -2.355 0.585 -1.178
NFM C4 C CR6 0.000 -4.130 -0.350 -0.443
NFM C1 C CR6 0.000 -4.915 0.799 -0.336
NFM N3 N NH2 0.000 -4.328 2.053 -0.308
NFM HN3A H H 0.000 -4.899 2.889 -0.229
NFM HN3 H H 0.000 -3.318 2.151 -0.365
NFM C3 C CR16 0.000 -4.763 -1.578 -0.460
NFM H3 H H 0.000 -4.186 -2.491 -0.542
NFM N2 N NRD6 0.000 -6.085 -1.625 -0.376
NFM C2 C CR6 0.000 -6.798 -0.521 -0.276
NFM N1 N NRD6 0.000 -6.237 0.671 -0.255
NFM C5 C CH3 0.000 -8.299 -0.625 -0.184
NFM H5B H H 0.000 -8.562 -1.535 0.289
NFM H5A H H 0.000 -8.676 0.188 0.381
NFM H5 H H 0.000 -8.715 -0.601 -1.158
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
NFM O1 n/a C7 START
NFM C7 O1 N4 .
NFM H7 C7 . .
NFM N4 C7 C6 .
NFM HN4 N4 . .
NFM C6 N4 C4 .
NFM H6 C6 . .
NFM H6A C6 . .
NFM C4 C6 C3 .
NFM C1 C4 N3 .
NFM N3 C1 HN3 .
NFM HN3A N3 . .
NFM HN3 N3 . .
NFM C3 C4 N2 .
NFM H3 C3 . .
NFM N2 C3 C2 .
NFM C2 N2 C5 .
NFM N1 C2 . .
NFM C5 C2 H5 .
NFM H5B C5 . .
NFM H5A C5 . .
NFM H5 C5 . END
NFM C1 N1 . 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
NFM C1 N1 double 1.350 0.020
NFM N3 C1 single 1.355 0.020
NFM C1 C4 single 1.487 0.020
NFM N1 C2 single 1.350 0.020
NFM C7 O1 double 1.220 0.020
NFM C5 C2 single 1.506 0.020
NFM C2 N2 double 1.350 0.020
NFM N2 C3 single 1.337 0.020
NFM C3 C4 double 1.390 0.020
NFM H3 C3 single 1.083 0.020
NFM HN3 N3 single 1.010 0.020
NFM HN3A N3 single 1.010 0.020
NFM C4 C6 single 1.511 0.020
NFM C6 N4 single 1.450 0.020
NFM N4 C7 single 1.330 0.020
NFM HN4 N4 single 1.010 0.020
NFM H5 C5 single 1.059 0.020
NFM H5A C5 single 1.059 0.020
NFM H5B C5 single 1.059 0.020
NFM H6 C6 single 1.092 0.020
NFM H6A C6 single 1.092 0.020
NFM H7 C7 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
NFM O1 C7 H7 123.000 3.000
NFM O1 C7 N4 120.000 3.000
NFM H7 C7 N4 120.000 3.000
NFM C7 N4 HN4 120.000 3.000
NFM C7 N4 C6 120.000 3.000
NFM HN4 N4 C6 118.500 3.000
NFM N4 C6 H6 109.470 3.000
NFM N4 C6 H6A 109.470 3.000
NFM N4 C6 C4 109.500 3.000
NFM H6 C6 H6A 107.900 3.000
NFM H6 C6 C4 109.470 3.000
NFM H6A C6 C4 109.470 3.000
NFM C6 C4 C1 120.000 3.000
NFM C6 C4 C3 120.000 3.000
NFM C1 C4 C3 120.000 3.000
NFM C4 C1 N3 120.000 3.000
NFM C4 C1 N1 120.000 3.000
NFM N3 C1 N1 120.000 3.000
NFM C1 N3 HN3A 120.000 3.000
NFM C1 N3 HN3 120.000 3.000
NFM HN3A N3 HN3 120.000 3.000
NFM C4 C3 H3 120.000 3.000
NFM C4 C3 N2 120.000 3.000
NFM H3 C3 N2 120.000 3.000
NFM C3 N2 C2 120.000 3.000
NFM N2 C2 N1 120.000 3.000
NFM N2 C2 C5 120.000 3.000
NFM N1 C2 C5 120.000 3.000
NFM C2 N1 C1 120.000 3.000
NFM C2 C5 H5B 109.470 3.000
NFM C2 C5 H5A 109.470 3.000
NFM C2 C5 H5 109.470 3.000
NFM H5B C5 H5A 109.470 3.000
NFM H5B C5 H5 109.470 3.000
NFM H5A C5 H5 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
NFM var_1 O1 C7 N4 C6 0.054 20.000 1
NFM var_2 C7 N4 C6 C4 -179.979 20.000 3
NFM var_3 N4 C6 C4 C3 -100.009 20.000 2
NFM CONST_1 C6 C4 C1 N3 0.000 0.000 0
NFM CONST_2 C4 C1 N1 C2 0.000 0.000 0
NFM CONST_3 C4 C1 N3 HN3 0.050 0.000 0
NFM CONST_4 C6 C4 C3 N2 180.000 0.000 0
NFM CONST_5 C4 C3 N2 C2 0.000 0.000 0
NFM CONST_6 C3 N2 C2 C5 180.000 0.000 0
NFM CONST_7 N2 C2 N1 C1 0.000 0.000 0
NFM var_4 N2 C2 C5 H5 -90.051 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
NFM plan-1 C1 0.020
NFM plan-1 N1 0.020
NFM plan-1 N3 0.020
NFM plan-1 C4 0.020
NFM plan-1 C2 0.020
NFM plan-1 N2 0.020
NFM plan-1 C3 0.020
NFM plan-1 C5 0.020
NFM plan-1 H3 0.020
NFM plan-1 C6 0.020
NFM plan-1 HN3A 0.020
NFM plan-1 HN3 0.020
NFM plan-2 N3 0.020
NFM plan-2 C1 0.020
NFM plan-2 HN3 0.020
NFM plan-2 HN3A 0.020
NFM plan-3 N4 0.020
NFM plan-3 C6 0.020
NFM plan-3 C7 0.020
NFM plan-3 HN4 0.020
NFM plan-3 H7 0.020
NFM plan-4 C7 0.020
NFM plan-4 O1 0.020
NFM plan-4 N4 0.020
NFM plan-4 H7 0.020
NFM plan-4 HN4 0.020
# ------------------------------------------------------
|
