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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
N7P N7P '1-ACETYL-D-PROLINE ' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N7P
#
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
N7P O9 O O 0.000 0.000 0.000 0.000
N7P C7 C C 0.000 -0.883 0.310 0.773
N7P C8 C CH3 0.000 -0.536 0.911 2.110
N7P H83 H H 0.000 -0.967 1.875 2.189
N7P H82 H H 0.000 -0.912 0.293 2.885
N7P H81 H H 0.000 0.517 0.988 2.202
N7P N6 N N 0.000 -2.172 0.117 0.434
N7P C5 C CH2 0.000 -3.339 0.446 1.272
N7P H51 H H 0.000 -3.641 1.488 1.151
N7P H52 H H 0.000 -3.146 0.245 2.328
N7P C4 C CH2 0.000 -4.468 -0.484 0.765
N7P H41 H H 0.000 -5.469 -0.085 0.947
N7P H42 H H 0.000 -4.403 -1.498 1.164
N7P C3 C CH2 0.000 -4.189 -0.508 -0.761
N7P H31 H H 0.000 -4.611 0.357 -1.277
N7P H32 H H 0.000 -4.545 -1.424 -1.237
N7P C2 C CH1 0.000 -2.649 -0.453 -0.834
N7P H2 H H 0.000 -2.245 -1.466 -0.963
N7P C1 C C 0.000 -2.222 0.418 -1.987
N7P O10 O OC -0.500 -2.045 -0.085 -3.118
N7P O11 O OC -0.500 -2.045 1.644 -1.814
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
N7P O9 n/a C7 START
N7P C7 O9 N6 .
N7P C8 C7 H81 .
N7P H83 C8 . .
N7P H82 C8 . .
N7P H81 C8 . .
N7P N6 C7 C5 .
N7P C5 N6 C4 .
N7P H51 C5 . .
N7P H52 C5 . .
N7P C4 C5 C3 .
N7P H41 C4 . .
N7P H42 C4 . .
N7P C3 C4 C2 .
N7P H31 C3 . .
N7P H32 C3 . .
N7P C2 C3 C1 .
N7P H2 C2 . .
N7P C1 C2 O11 .
N7P O10 C1 . .
N7P O11 C1 . END
N7P C2 N6 . 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
N7P O10 C1 deloc 1.250 0.020
N7P O11 C1 deloc 1.250 0.020
N7P C1 C2 single 1.500 0.020
N7P C2 N6 single 1.455 0.020
N7P C2 C3 single 1.524 0.020
N7P H2 C2 single 1.099 0.020
N7P N6 C7 single 1.330 0.020
N7P C5 N6 single 1.455 0.020
N7P C7 O9 double 1.220 0.020
N7P C8 C7 single 1.500 0.020
N7P H81 C8 single 1.059 0.020
N7P H82 C8 single 1.059 0.020
N7P H83 C8 single 1.059 0.020
N7P C4 C5 single 1.524 0.020
N7P H51 C5 single 1.092 0.020
N7P H52 C5 single 1.092 0.020
N7P C3 C4 single 1.524 0.020
N7P H41 C4 single 1.092 0.020
N7P H42 C4 single 1.092 0.020
N7P H31 C3 single 1.092 0.020
N7P H32 C3 single 1.092 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
N7P O9 C7 C8 123.000 3.000
N7P O9 C7 N6 123.000 3.000
N7P C8 C7 N6 116.500 3.000
N7P C7 C8 H83 109.470 3.000
N7P C7 C8 H82 109.470 3.000
N7P C7 C8 H81 109.470 3.000
N7P H83 C8 H82 109.470 3.000
N7P H83 C8 H81 109.470 3.000
N7P H82 C8 H81 109.470 3.000
N7P C7 N6 C5 127.000 3.000
N7P C7 N6 C2 121.000 3.000
N7P C5 N6 C2 112.000 3.000
N7P N6 C5 H51 109.470 3.000
N7P N6 C5 H52 109.470 3.000
N7P N6 C5 C4 105.000 3.000
N7P H51 C5 H52 107.900 3.000
N7P H51 C5 C4 109.470 3.000
N7P H52 C5 C4 109.470 3.000
N7P C5 C4 H41 109.470 3.000
N7P C5 C4 H42 109.470 3.000
N7P C5 C4 C3 111.000 3.000
N7P H41 C4 H42 107.900 3.000
N7P H41 C4 C3 109.470 3.000
N7P H42 C4 C3 109.470 3.000
N7P C4 C3 H31 109.470 3.000
N7P C4 C3 H32 109.470 3.000
N7P C4 C3 C2 111.000 3.000
N7P H31 C3 H32 107.900 3.000
N7P H31 C3 C2 109.470 3.000
N7P H32 C3 C2 109.470 3.000
N7P C3 C2 H2 108.340 3.000
N7P C3 C2 C1 109.470 3.000
N7P C3 C2 N6 105.000 3.000
N7P H2 C2 C1 108.810 3.000
N7P H2 C2 N6 109.470 3.000
N7P C1 C2 N6 111.600 3.000
N7P C2 C1 O10 118.500 3.000
N7P C2 C1 O11 118.500 3.000
N7P O10 C1 O11 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
N7P var_1 O9 C7 C8 H81 0.053 20.000 1
N7P CONST_1 O9 C7 N6 C5 180.000 0.000 0
N7P var_2 C7 N6 C5 C4 -150.000 20.000 1
N7P var_3 N6 C5 C4 C3 -30.000 20.000 3
N7P var_4 C5 C4 C3 C2 30.000 20.000 3
N7P var_5 C4 C3 C2 C1 -150.000 20.000 3
N7P var_6 C3 C2 N6 C7 180.000 20.000 3
N7P var_7 C3 C2 C1 O11 90.016 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
N7P chir_01 C2 C1 N6 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
N7P plan-1 C1 0.020
N7P plan-1 O10 0.020
N7P plan-1 O11 0.020
N7P plan-1 C2 0.020
N7P plan-2 N6 0.020
N7P plan-2 C2 0.020
N7P plan-2 C7 0.020
N7P plan-2 C5 0.020
N7P plan-3 C7 0.020
N7P plan-3 N6 0.020
N7P plan-3 O9 0.020
N7P plan-3 C8 0.020
# ------------------------------------------------------
|
