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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
2AI 2AI '1H-imidazol-2-amine ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AI
#
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
2AI NT N NH2 0.000 0.000 0.000 0.000
2AI HNT H H 0.000 0.525 -0.870 0.000
2AI HNTA H H 0.000 0.508 0.880 0.000
2AI CE1 C CR5 0.000 -1.385 -0.013 0.000
2AI NE2 N NRD5 0.000 -2.143 -1.084 0.000
2AI CD2 C CR15 0.000 -3.435 -0.714 0.000
2AI HD2 H H 0.000 -4.286 -1.384 0.000
2AI ND1 N NR15 0.000 -2.191 1.083 0.000
2AI HND1 H H 0.000 -1.883 2.077 0.000
2AI CG C CR15 0.000 -3.490 0.628 0.000
2AI HG H H 0.000 -4.386 1.237 0.000
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
2AI NT n/a CE1 START
2AI HNT NT . .
2AI HNTA NT . .
2AI CE1 NT ND1 .
2AI NE2 CE1 CD2 .
2AI CD2 NE2 HD2 .
2AI HD2 CD2 . .
2AI ND1 CE1 CG .
2AI HND1 ND1 . .
2AI CG ND1 HG .
2AI HG CG . END
2AI CG CD2 . 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
2AI CG CD2 double 1.380 0.020
2AI CG ND1 single 1.350 0.020
2AI CD2 NE2 single 1.350 0.020
2AI NE2 CE1 double 1.350 0.020
2AI ND1 CE1 single 1.340 0.020
2AI CE1 NT single 1.355 0.020
2AI HG CG single 1.083 0.020
2AI HD2 CD2 single 1.083 0.020
2AI HND1 ND1 single 1.040 0.020
2AI HNT NT single 1.010 0.020
2AI HNTA NT 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
2AI HNT NT HNTA 120.000 3.000
2AI HNT NT CE1 120.000 3.000
2AI HNTA NT CE1 120.000 3.000
2AI NT CE1 NE2 108.000 3.000
2AI NT CE1 ND1 108.000 3.000
2AI NE2 CE1 ND1 108.000 3.000
2AI CE1 NE2 CD2 108.000 3.000
2AI NE2 CD2 HD2 126.000 3.000
2AI NE2 CD2 CG 108.000 3.000
2AI HD2 CD2 CG 126.000 3.000
2AI CE1 ND1 HND1 126.000 3.000
2AI CE1 ND1 CG 108.000 3.000
2AI HND1 ND1 CG 126.000 3.000
2AI ND1 CG HG 126.000 3.000
2AI ND1 CG CD2 108.000 3.000
2AI HG CG CD2 126.000 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
2AI CONST_1 HNTA NT CE1 ND1 0.000 0.000 0
2AI CONST_2 NT CE1 NE2 CD2 180.000 0.000 0
2AI CONST_3 CE1 NE2 CD2 CG 0.000 0.000 0
2AI CONST_4 NT CE1 ND1 CG 180.000 0.000 0
2AI CONST_5 CE1 ND1 CG CD2 0.000 0.000 0
2AI CONST_6 ND1 CG CD2 NE2 0.000 0.000 0
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
2AI plan-1 CG 0.020
2AI plan-1 CD2 0.020
2AI plan-1 ND1 0.020
2AI plan-1 HG 0.020
2AI plan-1 NE2 0.020
2AI plan-1 CE1 0.020
2AI plan-1 HD2 0.020
2AI plan-1 NT 0.020
2AI plan-1 HND1 0.020
2AI plan-1 HNT 0.020
2AI plan-1 HNTA 0.020
2AI plan-2 NT 0.020
2AI plan-2 CE1 0.020
2AI plan-2 HNT 0.020
2AI plan-2 HNTA 0.020
# ------------------------------------------------------
|
