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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
AX7 AX7 '1H-benzimidazol-2-amine ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX7
#
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
AX7 NAA N NH2 0.000 0.000 0.000 0.000
AX7 HNAA H H 0.000 0.519 -0.872 0.000
AX7 HNAB H H 0.000 0.509 0.878 0.000
AX7 CAH C CR5 0.000 -1.379 -0.008 0.000
AX7 NAF N NR15 0.000 -2.157 -1.130 0.000
AX7 HNAF H H 0.000 -1.821 -2.114 0.000
AX7 NAG N NRD5 0.000 -2.137 1.060 0.000
AX7 CAJ C CR56 0.000 -3.446 0.691 0.000
AX7 CAI C CR56 0.000 -3.479 -0.713 0.000
AX7 CAE C CR16 0.000 -4.644 1.407 0.000
AX7 HAE H H 0.000 -4.630 2.489 0.000
AX7 CAC C CR16 0.000 -5.845 0.731 0.000
AX7 HAC H H 0.000 -6.774 1.288 0.000
AX7 CAB C CR16 0.000 -5.872 -0.655 0.000
AX7 HAB H H 0.000 -6.823 -1.175 0.000
AX7 CAD C CR16 0.000 -4.696 -1.377 0.000
AX7 HAD H H 0.000 -4.724 -2.460 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
AX7 NAA n/a CAH START
AX7 HNAA NAA . .
AX7 HNAB NAA . .
AX7 CAH NAA NAG .
AX7 NAF CAH HNAF .
AX7 HNAF NAF . .
AX7 NAG CAH CAJ .
AX7 CAJ NAG CAE .
AX7 CAI CAJ . .
AX7 CAE CAJ CAC .
AX7 HAE CAE . .
AX7 CAC CAE CAB .
AX7 HAC CAC . .
AX7 CAB CAC CAD .
AX7 HAB CAB . .
AX7 CAD CAB HAD .
AX7 HAD CAD . END
AX7 NAF CAI . ADD
AX7 CAI CAD . 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
AX7 NAF CAI single 1.340 0.020
AX7 NAF CAH single 1.340 0.020
AX7 CAI CAD double 1.390 0.020
AX7 CAI CAJ single 1.490 0.020
AX7 CAD CAB single 1.390 0.020
AX7 CAB CAC double 1.390 0.020
AX7 CAC CAE single 1.390 0.020
AX7 CAE CAJ double 1.390 0.020
AX7 CAJ NAG single 1.350 0.020
AX7 NAG CAH double 1.350 0.020
AX7 CAH NAA single 1.355 0.020
AX7 HNAF NAF single 1.040 0.020
AX7 HAD CAD single 1.083 0.020
AX7 HAB CAB single 1.083 0.020
AX7 HAC CAC single 1.083 0.020
AX7 HAE CAE single 1.083 0.020
AX7 HNAA NAA single 1.010 0.020
AX7 HNAB NAA 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
AX7 HNAA NAA HNAB 120.000 3.000
AX7 HNAA NAA CAH 120.000 3.000
AX7 HNAB NAA CAH 120.000 3.000
AX7 NAA CAH NAF 108.000 3.000
AX7 NAA CAH NAG 108.000 3.000
AX7 NAF CAH NAG 108.000 3.000
AX7 CAH NAF HNAF 126.000 3.000
AX7 CAH NAF CAI 108.000 3.000
AX7 HNAF NAF CAI 126.000 3.000
AX7 CAH NAG CAJ 108.000 3.000
AX7 NAG CAJ CAI 108.000 3.000
AX7 NAG CAJ CAE 132.000 3.000
AX7 CAI CAJ CAE 120.000 3.000
AX7 CAJ CAI NAF 108.000 3.000
AX7 CAJ CAI CAD 120.000 3.000
AX7 NAF CAI CAD 132.000 3.000
AX7 CAJ CAE HAE 120.000 3.000
AX7 CAJ CAE CAC 120.000 3.000
AX7 HAE CAE CAC 120.000 3.000
AX7 CAE CAC HAC 120.000 3.000
AX7 CAE CAC CAB 120.000 3.000
AX7 HAC CAC CAB 120.000 3.000
AX7 CAC CAB HAB 120.000 3.000
AX7 CAC CAB CAD 120.000 3.000
AX7 HAB CAB CAD 120.000 3.000
AX7 CAB CAD HAD 120.000 3.000
AX7 CAB CAD CAI 120.000 3.000
AX7 HAD CAD CAI 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
AX7 CONST_1 HNAB NAA CAH NAG 0.000 0.000 0
AX7 CONST_2 NAA CAH NAF CAI 180.000 0.000 0
AX7 CONST_3 CAH NAF CAI CAJ 0.000 0.000 0
AX7 CONST_4 NAA CAH NAG CAJ 180.000 0.000 0
AX7 CONST_5 CAH NAG CAJ CAE 180.000 0.000 0
AX7 CONST_6 NAG CAJ CAI NAF 0.000 0.000 0
AX7 CONST_7 CAJ CAI CAD CAB 0.000 0.000 0
AX7 CONST_8 NAG CAJ CAE CAC 180.000 0.000 0
AX7 CONST_9 CAJ CAE CAC CAB 0.000 0.000 0
AX7 CONST_10 CAE CAC CAB CAD 0.000 0.000 0
AX7 CONST_11 CAC CAB CAD CAI 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
AX7 plan-1 NAF 0.020
AX7 plan-1 CAI 0.020
AX7 plan-1 CAH 0.020
AX7 plan-1 HNAF 0.020
AX7 plan-1 NAG 0.020
AX7 plan-1 CAD 0.020
AX7 plan-1 CAJ 0.020
AX7 plan-1 CAB 0.020
AX7 plan-1 CAC 0.020
AX7 plan-1 CAE 0.020
AX7 plan-1 HAD 0.020
AX7 plan-1 HAB 0.020
AX7 plan-1 HAC 0.020
AX7 plan-1 HAE 0.020
AX7 plan-1 NAA 0.020
AX7 plan-1 HNAA 0.020
AX7 plan-1 HNAB 0.020
AX7 plan-2 NAA 0.020
AX7 plan-2 CAH 0.020
AX7 plan-2 HNAA 0.020
AX7 plan-2 HNAB 0.020
# ------------------------------------------------------
|
