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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
NPI NPI '2-AMINOPIMELIC ACID ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPI
#
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
NPI O72 O OC -0.500 0.000 0.000 0.000
NPI C7 C C 0.000 -1.222 -0.197 -0.183
NPI O71 O OC -0.500 -1.612 -0.777 -1.221
NPI C6 C CH2 0.000 -2.222 0.260 0.845
NPI H61 H H 0.000 -2.145 1.342 0.970
NPI H62 H H 0.000 -2.014 -0.231 1.798
NPI C5 C CH2 0.000 -3.634 -0.102 0.381
NPI H51 H H 0.000 -3.708 -1.184 0.256
NPI H52 H H 0.000 -3.839 0.388 -0.573
NPI C4 C CH2 0.000 -4.650 0.364 1.425
NPI H41 H H 0.000 -4.573 1.446 1.549
NPI H42 H H 0.000 -4.443 -0.126 2.378
NPI C3 C CH2 0.000 -6.061 0.002 0.961
NPI H31 H H 0.000 -6.135 -1.080 0.835
NPI H32 H H 0.000 -6.266 0.493 0.007
NPI C2 C CH1 0.000 -7.078 0.467 2.004
NPI H2 H H 0.000 -7.002 1.556 2.129
NPI N2 N NH2 0.000 -6.800 -0.193 3.287
NPI HN22 H H 0.000 -6.580 0.357 4.109
NPI HN21 H H 0.000 -6.826 -1.204 3.359
NPI C1 C C 0.000 -8.468 0.110 1.548
NPI O11 O OC -0.500 -8.966 -0.994 1.861
NPI O12 O OC -0.500 -9.125 0.918 0.854
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
NPI O72 n/a C7 START
NPI C7 O72 C6 .
NPI O71 C7 . .
NPI C6 C7 C5 .
NPI H61 C6 . .
NPI H62 C6 . .
NPI C5 C6 C4 .
NPI H51 C5 . .
NPI H52 C5 . .
NPI C4 C5 C3 .
NPI H41 C4 . .
NPI H42 C4 . .
NPI C3 C4 C2 .
NPI H31 C3 . .
NPI H32 C3 . .
NPI C2 C3 C1 .
NPI H2 C2 . .
NPI N2 C2 HN21 .
NPI HN22 N2 . .
NPI HN21 N2 . .
NPI C1 C2 O12 .
NPI O11 C1 . .
NPI O12 C1 . END
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
NPI C2 C3 single 1.524 0.020
NPI C1 C2 single 1.500 0.020
NPI N2 C2 single 1.450 0.020
NPI H2 C2 single 1.099 0.020
NPI C3 C4 single 1.524 0.020
NPI H31 C3 single 1.092 0.020
NPI H32 C3 single 1.092 0.020
NPI C4 C5 single 1.524 0.020
NPI H41 C4 single 1.092 0.020
NPI H42 C4 single 1.092 0.020
NPI C5 C6 single 1.524 0.020
NPI H51 C5 single 1.092 0.020
NPI H52 C5 single 1.092 0.020
NPI C6 C7 single 1.510 0.020
NPI H61 C6 single 1.092 0.020
NPI H62 C6 single 1.092 0.020
NPI O11 C1 deloc 1.250 0.020
NPI O12 C1 deloc 1.250 0.020
NPI HN21 N2 single 1.010 0.020
NPI HN22 N2 single 1.010 0.020
NPI O71 C7 deloc 1.250 0.020
NPI C7 O72 deloc 1.250 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
NPI O72 C7 O71 123.000 3.000
NPI O72 C7 C6 118.500 3.000
NPI O71 C7 C6 118.500 3.000
NPI C7 C6 H61 109.470 3.000
NPI C7 C6 H62 109.470 3.000
NPI C7 C6 C5 109.470 3.000
NPI H61 C6 H62 107.900 3.000
NPI H61 C6 C5 109.470 3.000
NPI H62 C6 C5 109.470 3.000
NPI C6 C5 H51 109.470 3.000
NPI C6 C5 H52 109.470 3.000
NPI C6 C5 C4 111.000 3.000
NPI H51 C5 H52 107.900 3.000
NPI H51 C5 C4 109.470 3.000
NPI H52 C5 C4 109.470 3.000
NPI C5 C4 H41 109.470 3.000
NPI C5 C4 H42 109.470 3.000
NPI C5 C4 C3 111.000 3.000
NPI H41 C4 H42 107.900 3.000
NPI H41 C4 C3 109.470 3.000
NPI H42 C4 C3 109.470 3.000
NPI C4 C3 H31 109.470 3.000
NPI C4 C3 H32 109.470 3.000
NPI C4 C3 C2 111.000 3.000
NPI H31 C3 H32 107.900 3.000
NPI H31 C3 C2 109.470 3.000
NPI H32 C3 C2 109.470 3.000
NPI C3 C2 H2 108.340 3.000
NPI C3 C2 N2 109.470 3.000
NPI C3 C2 C1 109.470 3.000
NPI H2 C2 N2 109.470 3.000
NPI H2 C2 C1 108.810 3.000
NPI N2 C2 C1 109.470 3.000
NPI C2 N2 HN22 120.000 3.000
NPI C2 N2 HN21 120.000 3.000
NPI HN22 N2 HN21 120.000 3.000
NPI C2 C1 O11 118.500 3.000
NPI C2 C1 O12 118.500 3.000
NPI O11 C1 O12 123.000 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
NPI var_1 O72 C7 C6 C5 -179.940 20.000 3
NPI var_2 C7 C6 C5 C4 -179.941 20.000 3
NPI var_3 C6 C5 C4 C3 179.999 20.000 3
NPI var_4 C5 C4 C3 C2 179.965 20.000 3
NPI var_5 C4 C3 C2 C1 -179.993 20.000 3
NPI var_6 C3 C2 N2 HN21 -60.061 20.000 1
NPI var_7 C3 C2 C1 O12 -89.952 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
NPI chir_01 C2 C3 C1 N2 negativ
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
NPI plan-1 C1 0.020
NPI plan-1 C2 0.020
NPI plan-1 O11 0.020
NPI plan-1 O12 0.020
NPI plan-2 N2 0.020
NPI plan-2 C2 0.020
NPI plan-2 HN21 0.020
NPI plan-2 HN22 0.020
NPI plan-3 C7 0.020
NPI plan-3 C6 0.020
NPI plan-3 O71 0.020
NPI plan-3 O72 0.020
# ------------------------------------------------------
|
