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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
2NP 2NP 'L-2-AMINO-6-METHYLENE-PIMELIC ACID ' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NP
#
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
2NP O72 O OC -0.500 0.000 0.000 0.000
2NP C7 C C 0.000 0.127 0.030 1.244
2NP O71 O OC -0.500 1.171 0.491 1.756
2NP C6 C C 0.000 -0.952 -0.475 2.104
2NP C8 C C2 0.000 -0.817 -0.444 3.427
2NP H82 H H 0.000 -1.608 -0.814 4.062
2NP H81 H H 0.000 0.082 -0.047 3.872
2NP C5 C CH2 0.000 -2.210 -1.030 1.487
2NP H51 H H 0.000 -2.626 -1.800 2.141
2NP H52 H H 0.000 -1.975 -1.469 0.515
2NP C4 C CH2 0.000 -3.230 0.095 1.307
2NP H41 H H 0.000 -2.811 0.863 0.653
2NP H42 H H 0.000 -3.462 0.534 2.280
2NP C3 C CH2 0.000 -4.506 -0.468 0.683
2NP H31 H H 0.000 -4.922 -1.237 1.338
2NP H32 H H 0.000 -4.271 -0.908 -0.288
2NP C2 C CH1 0.000 -5.526 0.657 0.502
2NP H21 H H 0.000 -5.105 1.430 -0.156
2NP N2 N NH2 0.000 -5.841 1.246 1.811
2NP HN22 H H 0.000 -5.663 2.228 1.986
2NP HN21 H H 0.000 -6.239 0.675 2.547
2NP C1 C C 0.000 -6.784 0.103 -0.114
2NP O11 O OC -0.500 -7.702 -0.329 0.618
2NP O12 O OC -0.500 -6.910 0.072 -1.358
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
2NP O72 n/a C7 START
2NP C7 O72 C6 .
2NP O71 C7 . .
2NP C6 C7 C5 .
2NP C8 C6 H81 .
2NP H82 C8 . .
2NP H81 C8 . .
2NP C5 C6 C4 .
2NP H51 C5 . .
2NP H52 C5 . .
2NP C4 C5 C3 .
2NP H41 C4 . .
2NP H42 C4 . .
2NP C3 C4 C2 .
2NP H31 C3 . .
2NP H32 C3 . .
2NP C2 C3 C1 .
2NP H21 C2 . .
2NP N2 C2 HN21 .
2NP HN22 N2 . .
2NP HN21 N2 . .
2NP C1 C2 O12 .
2NP O11 C1 . .
2NP 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
2NP O11 C1 deloc 1.250 0.020
2NP O12 C1 deloc 1.250 0.020
2NP C1 C2 single 1.500 0.020
2NP N2 C2 single 1.450 0.020
2NP C2 C3 single 1.524 0.020
2NP H21 C2 single 1.099 0.020
2NP HN21 N2 single 1.010 0.020
2NP HN22 N2 single 1.010 0.020
2NP C3 C4 single 1.524 0.020
2NP H31 C3 single 1.092 0.020
2NP H32 C3 single 1.092 0.020
2NP C4 C5 single 1.524 0.020
2NP H41 C4 single 1.092 0.020
2NP H42 C4 single 1.092 0.020
2NP C5 C6 single 1.510 0.020
2NP H51 C5 single 1.092 0.020
2NP H52 C5 single 1.092 0.020
2NP C8 C6 double 1.320 0.020
2NP C6 C7 single 1.460 0.020
2NP H81 C8 single 1.077 0.020
2NP H82 C8 single 1.077 0.020
2NP O71 C7 deloc 1.250 0.020
2NP 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
2NP O72 C7 O71 123.000 3.000
2NP O72 C7 C6 120.000 3.000
2NP O71 C7 C6 120.000 3.000
2NP C7 C6 C8 120.000 3.000
2NP C7 C6 C5 120.000 3.000
2NP C8 C6 C5 120.000 3.000
2NP C6 C8 H82 120.000 3.000
2NP C6 C8 H81 120.000 3.000
2NP H82 C8 H81 120.000 3.000
2NP C6 C5 H51 109.470 3.000
2NP C6 C5 H52 109.470 3.000
2NP C6 C5 C4 109.470 3.000
2NP H51 C5 H52 107.900 3.000
2NP H51 C5 C4 109.470 3.000
2NP H52 C5 C4 109.470 3.000
2NP C5 C4 H41 109.470 3.000
2NP C5 C4 H42 109.470 3.000
2NP C5 C4 C3 111.000 3.000
2NP H41 C4 H42 107.900 3.000
2NP H41 C4 C3 109.470 3.000
2NP H42 C4 C3 109.470 3.000
2NP C4 C3 H31 109.470 3.000
2NP C4 C3 H32 109.470 3.000
2NP C4 C3 C2 111.000 3.000
2NP H31 C3 H32 107.900 3.000
2NP H31 C3 C2 109.470 3.000
2NP H32 C3 C2 109.470 3.000
2NP C3 C2 H21 108.340 3.000
2NP C3 C2 N2 109.470 3.000
2NP C3 C2 C1 109.470 3.000
2NP H21 C2 N2 109.470 3.000
2NP H21 C2 C1 108.810 3.000
2NP N2 C2 C1 109.470 3.000
2NP C2 N2 HN22 120.000 3.000
2NP C2 N2 HN21 120.000 3.000
2NP HN22 N2 HN21 120.000 3.000
2NP C2 C1 O11 118.500 3.000
2NP C2 C1 O12 118.500 3.000
2NP 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
2NP var_1 O72 C7 C6 C5 0.001 20.000 1
2NP CONST_1 C7 C6 C8 H81 -0.015 0.000 0
2NP var_2 C7 C6 C5 C4 -90.032 20.000 3
2NP var_3 C6 C5 C4 C3 -179.934 20.000 3
2NP var_4 C5 C4 C3 C2 -179.961 20.000 3
2NP var_5 C4 C3 C2 C1 179.965 20.000 3
2NP var_6 C3 C2 N2 HN21 -59.982 20.000 1
2NP var_7 C3 C2 C1 O12 -89.986 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
2NP chir_01 C2 C1 N2 C3 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
2NP plan-1 C1 0.020
2NP plan-1 O11 0.020
2NP plan-1 O12 0.020
2NP plan-1 C2 0.020
2NP plan-2 N2 0.020
2NP plan-2 C2 0.020
2NP plan-2 HN21 0.020
2NP plan-2 HN22 0.020
2NP plan-3 C6 0.020
2NP plan-3 C5 0.020
2NP plan-3 C8 0.020
2NP plan-3 C7 0.020
2NP plan-3 H81 0.020
2NP plan-3 H82 0.020
2NP plan-4 C7 0.020
2NP plan-4 C6 0.020
2NP plan-4 O71 0.020
2NP plan-4 O72 0.020
# ------------------------------------------------------
|
