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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
270 270 '2H-BENZOIMIDAZOL-2-YLAMINE ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_270
#
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
270 N2 N NH2 0.000 0.000 0.000 0.000
270 H21 H H 0.000 0.906 0.406 0.201
270 H22 H H 0.000 -0.110 -1.007 0.021
270 C1 C CH1 0.000 -1.144 0.863 -0.319
270 H1 H H 0.000 -0.877 1.918 -0.162
270 N3 N NRD5 0.000 -2.295 0.505 0.518
270 C7 C CR56 0.000 -3.256 0.134 -0.277
270 C2 C CR56 0.000 -2.792 0.227 -1.688
270 N1 N NRD5 0.000 -1.563 0.651 -1.711
270 C6 C CR16 0.000 -4.629 -0.329 -0.037
270 H6 H H 0.000 -5.007 -0.411 0.975
270 C5 C CR16 0.000 -5.416 -0.650 -1.083
270 H5 H H 0.000 -6.426 -0.989 -0.889
270 C4 C CR16 0.000 -4.978 -0.563 -2.416
270 H4 H H 0.000 -5.664 -0.839 -3.207
270 C3 C CR16 0.000 -3.738 -0.150 -2.747
270 H3 H H 0.000 -3.441 -0.096 -3.788
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
270 N2 n/a C1 START
270 H21 N2 . .
270 H22 N2 . .
270 C1 N2 N3 .
270 H1 C1 . .
270 N3 C1 C7 .
270 C7 N3 C6 .
270 C2 C7 N1 .
270 N1 C2 . .
270 C6 C7 C5 .
270 H6 C6 . .
270 C5 C6 C4 .
270 H5 C5 . .
270 C4 C5 C3 .
270 H4 C4 . .
270 C3 C4 H3 .
270 H3 C3 . END
270 N1 C1 . ADD
270 C2 C3 . 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
270 N1 C1 single 1.467 0.020
270 N1 C2 double 1.350 0.020
270 N3 C1 single 1.467 0.020
270 C1 N2 single 1.450 0.020
270 H1 C1 single 1.099 0.020
270 C2 C3 single 1.390 0.020
270 C2 C7 single 1.490 0.020
270 C3 C4 double 1.390 0.020
270 H3 C3 single 1.083 0.020
270 C4 C5 single 1.390 0.020
270 H4 C4 single 1.083 0.020
270 C5 C6 double 1.390 0.020
270 H5 C5 single 1.083 0.020
270 C6 C7 single 1.390 0.020
270 H6 C6 single 1.083 0.020
270 C7 N3 double 1.350 0.020
270 H21 N2 single 1.010 0.020
270 H22 N2 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
270 H21 N2 H22 120.000 3.000
270 H21 N2 C1 120.000 3.000
270 H22 N2 C1 120.000 3.000
270 N2 C1 H1 109.470 3.000
270 N2 C1 N3 109.500 3.000
270 N2 C1 N1 109.500 3.000
270 H1 C1 N3 109.500 3.000
270 H1 C1 N1 109.500 3.000
270 N3 C1 N1 109.500 3.000
270 C1 N3 C7 108.000 3.000
270 N3 C7 C2 108.000 3.000
270 N3 C7 C6 132.000 3.000
270 C2 C7 C6 120.000 3.000
270 C7 C2 N1 108.000 3.000
270 C7 C2 C3 120.000 3.000
270 N1 C2 C3 132.000 3.000
270 C2 N1 C1 108.000 3.000
270 C7 C6 H6 120.000 3.000
270 C7 C6 C5 120.000 3.000
270 H6 C6 C5 120.000 3.000
270 C6 C5 H5 120.000 3.000
270 C6 C5 C4 120.000 3.000
270 H5 C5 C4 120.000 3.000
270 C5 C4 H4 120.000 3.000
270 C5 C4 C3 120.000 3.000
270 H4 C4 C3 120.000 3.000
270 C4 C3 H3 120.000 3.000
270 C4 C3 C2 120.000 3.000
270 H3 C3 C2 120.000 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
270 var_1 H22 N2 C1 N3 50.754 20.000 1
270 CONST_1 N2 C1 N3 C7 -120.000 0.000 0
270 CONST_2 C1 N3 C7 C6 180.000 0.000 0
270 CONST_3 N3 C7 C2 N1 0.000 0.000 0
270 CONST_4 C7 C2 C3 C4 0.000 0.000 0
270 CONST_5 C7 C2 N1 C1 0.000 0.000 0
270 CONST_6 C2 N1 C1 N2 120.000 0.000 0
270 CONST_7 N3 C7 C6 C5 180.000 0.000 0
270 CONST_8 C7 C6 C5 C4 0.000 0.000 0
270 CONST_9 C6 C5 C4 C3 0.000 0.000 0
270 CONST_10 C5 C4 C3 C2 0.000 0.000 0
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
270 chir_01 C1 N1 N3 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
270 plan-1 N1 0.020
270 plan-1 C1 0.020
270 plan-1 C2 0.020
270 plan-1 N3 0.020
270 plan-1 C3 0.020
270 plan-1 C7 0.020
270 plan-1 C4 0.020
270 plan-1 C5 0.020
270 plan-1 C6 0.020
270 plan-1 H3 0.020
270 plan-1 H4 0.020
270 plan-1 H5 0.020
270 plan-1 H6 0.020
270 plan-2 N2 0.020
270 plan-2 C1 0.020
270 plan-2 H21 0.020
270 plan-2 H22 0.020
# ------------------------------------------------------
|
