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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
CIR CIR 'CITRULLINE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIR
#
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
CIR O7 O O 0.000 0.000 0.000 0.000
CIR C7 C C 0.000 -0.576 -0.859 0.638
CIR N8 N NH2 0.000 0.130 -1.792 1.306
CIR HN82 H H 0.000 1.143 -1.782 1.279
CIR HN81 H H 0.000 -0.346 -2.509 1.839
CIR N6 N NH1 0.000 -1.923 -0.878 0.679
CIR HN6 H H 0.000 -2.402 -1.591 1.210
CIR C5 C CH2 0.000 -2.693 0.136 -0.047
CIR H51 H H 0.000 -2.459 0.077 -1.112
CIR H52 H H 0.000 -2.431 1.128 0.328
CIR C4 C CH2 0.000 -4.188 -0.112 0.162
CIR H41 H H 0.000 -4.421 -0.054 1.228
CIR H42 H H 0.000 -4.448 -1.104 -0.212
CIR C3 C CH2 0.000 -4.991 0.948 -0.595
CIR H31 H H 0.000 -4.757 0.889 -1.660
CIR H32 H H 0.000 -4.729 1.939 -0.221
CIR C2 C CH1 0.000 -6.487 0.700 -0.385
CIR H2 H H 0.000 -6.706 0.671 0.691
CIR N2 N NH2 0.000 -6.861 -0.582 -0.997
CIR HN22 H H 0.000 -7.257 -1.323 -0.430
CIR HN21 H H 0.000 -6.727 -0.734 -1.989
CIR C1 C C 0.000 -7.275 1.812 -1.029
CIR O1 O OC -0.500 -7.798 1.639 -2.152
CIR O2 O OC -0.500 -7.410 2.906 -0.437
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
CIR O7 n/a C7 START
CIR C7 O7 N6 .
CIR N8 C7 HN81 .
CIR HN82 N8 . .
CIR HN81 N8 . .
CIR N6 C7 C5 .
CIR HN6 N6 . .
CIR C5 N6 C4 .
CIR H51 C5 . .
CIR H52 C5 . .
CIR C4 C5 C3 .
CIR H41 C4 . .
CIR H42 C4 . .
CIR C3 C4 C2 .
CIR H31 C3 . .
CIR H32 C3 . .
CIR C2 C3 C1 .
CIR H2 C2 . .
CIR N2 C2 HN21 .
CIR HN22 N2 . .
CIR HN21 N2 . .
CIR C1 C2 O2 .
CIR O1 C1 . .
CIR O2 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
CIR O1 C1 deloc 1.250 0.020
CIR O2 C1 deloc 1.250 0.020
CIR C1 C2 single 1.500 0.020
CIR N2 C2 single 1.450 0.020
CIR C2 C3 single 1.524 0.020
CIR H2 C2 single 1.099 0.020
CIR HN21 N2 single 1.010 0.020
CIR HN22 N2 single 1.010 0.020
CIR C3 C4 single 1.524 0.020
CIR H31 C3 single 1.092 0.020
CIR H32 C3 single 1.092 0.020
CIR C4 C5 single 1.524 0.020
CIR H41 C4 single 1.092 0.020
CIR H42 C4 single 1.092 0.020
CIR C5 N6 single 1.450 0.020
CIR H51 C5 single 1.092 0.020
CIR H52 C5 single 1.092 0.020
CIR N6 C7 single 1.330 0.020
CIR HN6 N6 single 1.010 0.020
CIR C7 O7 double 1.220 0.020
CIR N8 C7 single 1.332 0.020
CIR HN81 N8 single 1.010 0.020
CIR HN82 N8 single 1.010 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
CIR O7 C7 N8 123.000 3.000
CIR O7 C7 N6 123.000 3.000
CIR N8 C7 N6 120.000 3.000
CIR C7 N8 HN82 120.000 3.000
CIR C7 N8 HN81 120.000 3.000
CIR HN82 N8 HN81 120.000 3.000
CIR C7 N6 HN6 120.000 3.000
CIR C7 N6 C5 121.500 3.000
CIR HN6 N6 C5 118.500 3.000
CIR N6 C5 H51 109.470 3.000
CIR N6 C5 H52 109.470 3.000
CIR N6 C5 C4 112.000 3.000
CIR H51 C5 H52 107.900 3.000
CIR H51 C5 C4 109.470 3.000
CIR H52 C5 C4 109.470 3.000
CIR C5 C4 H41 109.470 3.000
CIR C5 C4 H42 109.470 3.000
CIR C5 C4 C3 111.000 3.000
CIR H41 C4 H42 107.900 3.000
CIR H41 C4 C3 109.470 3.000
CIR H42 C4 C3 109.470 3.000
CIR C4 C3 H31 109.470 3.000
CIR C4 C3 H32 109.470 3.000
CIR C4 C3 C2 111.000 3.000
CIR H31 C3 H32 107.900 3.000
CIR H31 C3 C2 109.470 3.000
CIR H32 C3 C2 109.470 3.000
CIR C3 C2 H2 108.340 3.000
CIR C3 C2 N2 109.470 3.000
CIR C3 C2 C1 109.470 3.000
CIR H2 C2 N2 109.470 3.000
CIR H2 C2 C1 108.810 3.000
CIR N2 C2 C1 109.470 3.000
CIR C2 N2 HN22 120.000 3.000
CIR C2 N2 HN21 120.000 3.000
CIR HN22 N2 HN21 120.000 3.000
CIR C2 C1 O1 118.500 3.000
CIR C2 C1 O2 118.500 3.000
CIR O1 C1 O2 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
CIR CONST_1 O7 C7 N8 HN81 180.000 0.000 0
CIR CONST_2 O7 C7 N6 C5 0.000 0.000 0
CIR var_1 C7 N6 C5 C4 179.966 20.000 3
CIR var_2 N6 C5 C4 C3 179.982 20.000 3
CIR var_3 C5 C4 C3 C2 -179.967 20.000 3
CIR var_4 C4 C3 C2 C1 175.026 20.000 3
CIR var_5 C3 C2 N2 HN21 -59.909 20.000 1
CIR var_6 C3 C2 C1 O2 -80.332 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
CIR 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
CIR plan-1 C1 0.020
CIR plan-1 O1 0.020
CIR plan-1 O2 0.020
CIR plan-1 C2 0.020
CIR plan-2 N2 0.020
CIR plan-2 C2 0.020
CIR plan-2 HN21 0.020
CIR plan-2 HN22 0.020
CIR plan-3 N6 0.020
CIR plan-3 C5 0.020
CIR plan-3 C7 0.020
CIR plan-3 HN6 0.020
CIR plan-4 C7 0.020
CIR plan-4 N6 0.020
CIR plan-4 O7 0.020
CIR plan-4 N8 0.020
CIR plan-4 HN6 0.020
CIR plan-4 HN82 0.020
CIR plan-4 HN81 0.020
CIR plan-5 N8 0.020
CIR plan-5 C7 0.020
CIR plan-5 HN81 0.020
CIR plan-5 HN82 0.020
# ------------------------------------------------------
|
