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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
I7B I7B '4-AMINO-6-CHLOROBENZENE-1,3-DISULFON' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I7B
#
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
I7B CL1 CL CL 0.000 0.000 0.000 0.000
I7B C4 C CR6 0.000 -1.578 -0.722 -0.014
I7B C3 C CR6 0.000 -2.707 0.081 -0.028
I7B S2 S ST 0.000 -2.536 1.835 -0.040
I7B O3 O OS 0.000 -1.588 2.139 -1.053
I7B O4 O OS 0.000 -3.855 2.365 -0.026
I7B N2 N NH2 0.000 -1.842 2.269 1.398
I7B HN22 H H 0.000 -1.650 3.247 1.611
I7B HN21 H H 0.000 -1.597 1.566 2.093
I7B C2 C CR16 0.000 -3.965 -0.491 -0.040
I7B H2 H H 0.000 -4.846 0.140 -0.051
I7B C5 C CR16 0.000 -1.709 -2.097 -0.011
I7B H5 H H 0.000 -0.826 -2.725 0.000
I7B C6 C CR6 0.000 -2.972 -2.674 -0.022
I7B N3 N NH2 0.000 -3.108 -4.065 -0.018
I7B HN32 H H 0.000 -2.288 -4.668 -0.007
I7B HN31 H H 0.000 -4.029 -4.498 -0.026
I7B C1 C CR6 0.000 -4.102 -1.865 -0.037
I7B S1 S ST 0.000 -5.706 -2.592 -0.050
I7B O2 O OS 0.000 -5.711 -3.576 0.976
I7B O1 O OS 0.000 -6.633 -1.516 -0.098
I7B N1 N NH2 0.000 -5.863 -3.409 -1.482
I7B HN12 H H 0.000 -6.721 -3.911 -1.706
I7B HN11 H H 0.000 -5.104 -3.422 -2.161
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
I7B CL1 n/a C4 START
I7B C4 CL1 C5 .
I7B C3 C4 C2 .
I7B S2 C3 N2 .
I7B O3 S2 . .
I7B O4 S2 . .
I7B N2 S2 HN21 .
I7B HN22 N2 . .
I7B HN21 N2 . .
I7B C2 C3 H2 .
I7B H2 C2 . .
I7B C5 C4 C6 .
I7B H5 C5 . .
I7B C6 C5 C1 .
I7B N3 C6 HN31 .
I7B HN32 N3 . .
I7B HN31 N3 . .
I7B C1 C6 S1 .
I7B S1 C1 N1 .
I7B O2 S1 . .
I7B O1 S1 . .
I7B N1 S1 HN11 .
I7B HN12 N1 . .
I7B HN11 N1 . END
I7B C2 C1 . 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
I7B O1 S1 double 1.436 0.020
I7B O2 S1 double 1.436 0.020
I7B N1 S1 single 1.600 0.020
I7B S1 C1 single 1.595 0.020
I7B N3 C6 single 1.355 0.020
I7B C1 C6 double 1.487 0.020
I7B C2 C1 single 1.390 0.020
I7B C6 C5 single 1.390 0.020
I7B C2 C3 double 1.390 0.020
I7B C5 C4 double 1.390 0.020
I7B C3 C4 single 1.487 0.020
I7B S2 C3 single 1.595 0.020
I7B C4 CL1 single 1.795 0.020
I7B N2 S2 single 1.600 0.020
I7B O4 S2 double 1.436 0.020
I7B O3 S2 double 1.436 0.020
I7B H2 C2 single 1.083 0.020
I7B H5 C5 single 1.083 0.020
I7B HN11 N1 single 1.010 0.020
I7B HN12 N1 single 1.010 0.020
I7B HN21 N2 single 1.010 0.020
I7B HN22 N2 single 1.010 0.020
I7B HN31 N3 single 1.010 0.020
I7B HN32 N3 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
I7B CL1 C4 C3 120.000 3.000
I7B CL1 C4 C5 120.000 3.000
I7B C3 C4 C5 120.000 3.000
I7B C4 C3 S2 120.000 3.000
I7B C4 C3 C2 120.000 3.000
I7B S2 C3 C2 120.000 3.000
I7B C3 S2 O3 109.500 3.000
I7B C3 S2 O4 109.500 3.000
I7B C3 S2 N2 109.500 3.000
I7B O3 S2 O4 109.500 3.000
I7B O3 S2 N2 109.500 3.000
I7B O4 S2 N2 109.500 3.000
I7B S2 N2 HN22 120.000 3.000
I7B S2 N2 HN21 120.000 3.000
I7B HN22 N2 HN21 120.000 3.000
I7B C3 C2 H2 120.000 3.000
I7B C3 C2 C1 120.000 3.000
I7B H2 C2 C1 120.000 3.000
I7B C4 C5 H5 120.000 3.000
I7B C4 C5 C6 120.000 3.000
I7B H5 C5 C6 120.000 3.000
I7B C5 C6 N3 120.000 3.000
I7B C5 C6 C1 120.000 3.000
I7B N3 C6 C1 120.000 3.000
I7B C6 N3 HN32 120.000 3.000
I7B C6 N3 HN31 120.000 3.000
I7B HN32 N3 HN31 120.000 3.000
I7B C6 C1 S1 120.000 3.000
I7B C6 C1 C2 120.000 3.000
I7B S1 C1 C2 120.000 3.000
I7B C1 S1 O2 109.500 3.000
I7B C1 S1 O1 109.500 3.000
I7B C1 S1 N1 109.500 3.000
I7B O2 S1 O1 109.500 3.000
I7B O2 S1 N1 109.500 3.000
I7B O1 S1 N1 109.500 3.000
I7B S1 N1 HN12 120.000 3.000
I7B S1 N1 HN11 120.000 3.000
I7B HN12 N1 HN11 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
I7B CONST_1 CL1 C4 C3 C2 180.000 0.000 0
I7B var_1 C4 C3 S2 N2 -65.328 20.000 1
I7B var_2 C3 S2 N2 HN21 0.075 20.000 1
I7B CONST_2 C4 C3 C2 C1 0.000 0.000 0
I7B CONST_3 C3 C2 C1 C6 0.000 0.000 0
I7B CONST_4 CL1 C4 C5 C6 180.000 0.000 0
I7B CONST_5 C4 C5 C6 C1 0.000 0.000 0
I7B CONST_6 C5 C6 N3 HN31 -179.981 0.000 0
I7B CONST_7 C5 C6 C1 S1 180.000 0.000 0
I7B var_3 C6 C1 S1 N1 -65.009 20.000 1
I7B var_4 C1 S1 N1 HN11 -0.029 20.000 1
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
I7B chir_01 S1 C1 N1 O2 negativ
I7B chir_02 S2 C3 N2 O3 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
I7B plan-1 C2 0.020
I7B plan-1 C1 0.020
I7B plan-1 C3 0.020
I7B plan-1 H2 0.020
I7B plan-1 C6 0.020
I7B plan-1 C5 0.020
I7B plan-1 C4 0.020
I7B plan-1 S1 0.020
I7B plan-1 N3 0.020
I7B plan-1 H5 0.020
I7B plan-1 CL1 0.020
I7B plan-1 S2 0.020
I7B plan-1 HN32 0.020
I7B plan-1 HN31 0.020
I7B plan-2 N1 0.020
I7B plan-2 S1 0.020
I7B plan-2 HN11 0.020
I7B plan-2 HN12 0.020
I7B plan-3 N2 0.020
I7B plan-3 S2 0.020
I7B plan-3 HN21 0.020
I7B plan-3 HN22 0.020
I7B plan-4 N3 0.020
I7B plan-4 C6 0.020
I7B plan-4 HN31 0.020
I7B plan-4 HN32 0.020
# ------------------------------------------------------
|
