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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
VGD VGD '6-chloro-1H-benzimidazol-2-amine ' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGD
#
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
VGD CLA CL CL 0.000 0.000 0.000 0.000
VGD CAH C CR6 0.000 -1.728 0.170 0.001
VGD CAE C CR16 0.000 -2.528 -0.956 -0.004
VGD HAE H H 0.000 -2.079 -1.941 -0.012
VGD CAJ C CR56 0.000 -3.908 -0.822 0.002
VGD NAF N NR15 0.000 -4.961 -1.723 0.002
VGD HNAF H H 0.000 -4.885 -2.760 0.003
VGD CAI C CR5 0.000 -6.116 -0.995 0.002
VGD NAA N NH2 0.000 -7.388 -1.528 0.002
VGD HNAB H H 0.000 -7.524 -2.533 0.003
VGD HNAA H H 0.000 -8.200 -0.920 0.001
VGD NAG N NRD5 0.000 -5.837 0.285 0.001
VGD CAK C CR56 0.000 -4.488 0.458 0.001
VGD CAD C CR16 0.000 -3.666 1.586 0.000
VGD HAD H H 0.000 -4.103 2.577 0.000
VGD CAC C CR16 0.000 -2.296 1.436 0.000
VGD HAC H H 0.000 -1.659 2.311 -0.001
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
VGD CLA n/a CAH START
VGD CAH CLA CAE .
VGD CAE CAH CAJ .
VGD HAE CAE . .
VGD CAJ CAE NAF .
VGD NAF CAJ CAI .
VGD HNAF NAF . .
VGD CAI NAF NAG .
VGD NAA CAI HNAA .
VGD HNAB NAA . .
VGD HNAA NAA . .
VGD NAG CAI CAK .
VGD CAK NAG CAD .
VGD CAD CAK CAC .
VGD HAD CAD . .
VGD CAC CAD HAC .
VGD HAC CAC . END
VGD CAH CAC . ADD
VGD CAK CAJ . 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
VGD CAH CLA single 1.795 0.020
VGD CAH CAC double 1.390 0.020
VGD CAE CAH single 1.390 0.020
VGD CAC CAD single 1.390 0.020
VGD CAD CAK double 1.390 0.020
VGD CAK CAJ single 1.490 0.020
VGD CAK NAG single 1.350 0.020
VGD CAJ CAE double 1.390 0.020
VGD NAF CAJ single 1.340 0.020
VGD NAG CAI double 1.350 0.020
VGD CAI NAF single 1.340 0.020
VGD NAA CAI single 1.355 0.020
VGD HAC CAC single 1.083 0.020
VGD HAD CAD single 1.083 0.020
VGD HAE CAE single 1.083 0.020
VGD HNAF NAF single 1.040 0.020
VGD HNAA NAA single 1.010 0.020
VGD 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
VGD CLA CAH CAE 120.000 3.000
VGD CLA CAH CAC 120.000 3.000
VGD CAE CAH CAC 120.000 3.000
VGD CAH CAE HAE 120.000 3.000
VGD CAH CAE CAJ 120.000 3.000
VGD HAE CAE CAJ 120.000 3.000
VGD CAE CAJ NAF 132.000 3.000
VGD CAE CAJ CAK 120.000 3.000
VGD NAF CAJ CAK 108.000 3.000
VGD CAJ NAF HNAF 126.000 3.000
VGD CAJ NAF CAI 108.000 3.000
VGD HNAF NAF CAI 126.000 3.000
VGD NAF CAI NAA 108.000 3.000
VGD NAF CAI NAG 108.000 3.000
VGD NAA CAI NAG 108.000 3.000
VGD CAI NAA HNAB 120.000 3.000
VGD CAI NAA HNAA 120.000 3.000
VGD HNAB NAA HNAA 120.000 3.000
VGD CAI NAG CAK 108.000 3.000
VGD NAG CAK CAD 132.000 3.000
VGD NAG CAK CAJ 108.000 3.000
VGD CAD CAK CAJ 120.000 3.000
VGD CAK CAD HAD 120.000 3.000
VGD CAK CAD CAC 120.000 3.000
VGD HAD CAD CAC 120.000 3.000
VGD CAD CAC HAC 120.000 3.000
VGD CAD CAC CAH 120.000 3.000
VGD HAC CAC CAH 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
VGD CONST_1 CLA CAH CAC CAD 180.000 0.000 0
VGD CONST_2 CLA CAH CAE CAJ 180.000 0.000 0
VGD CONST_3 CAH CAE CAJ NAF 180.000 0.000 0
VGD CONST_4 CAE CAJ NAF CAI 180.000 0.000 0
VGD CONST_5 CAJ NAF CAI NAG 0.000 0.000 0
VGD CONST_6 NAF CAI NAA HNAA -179.983 0.000 0
VGD CONST_7 NAF CAI NAG CAK 0.000 0.000 0
VGD CONST_8 CAI NAG CAK CAD 180.000 0.000 0
VGD CONST_9 NAG CAK CAJ CAE 180.000 0.000 0
VGD CONST_10 NAG CAK CAD CAC 180.000 0.000 0
VGD CONST_11 CAK CAD CAC CAH 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
VGD plan-1 CAH 0.020
VGD plan-1 CLA 0.020
VGD plan-1 CAC 0.020
VGD plan-1 CAE 0.020
VGD plan-1 CAD 0.020
VGD plan-1 HAC 0.020
VGD plan-1 CAK 0.020
VGD plan-1 HAD 0.020
VGD plan-1 CAJ 0.020
VGD plan-1 NAG 0.020
VGD plan-1 CAI 0.020
VGD plan-1 NAF 0.020
VGD plan-1 HAE 0.020
VGD plan-1 NAA 0.020
VGD plan-1 HNAF 0.020
VGD plan-1 HNAB 0.020
VGD plan-1 HNAA 0.020
VGD plan-2 NAA 0.020
VGD plan-2 CAI 0.020
VGD plan-2 HNAA 0.020
VGD plan-2 HNAB 0.020
# ------------------------------------------------------
|
