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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
MB1 MB1 '2-chloro-5-nitrobenzenesulfonamide ' non-polymer 19 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MB1
#
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
MB1 O4 O O -1.000 0.000 0.000 0.000
MB1 N2 N N 1.000 -1.046 0.625 0.023
MB1 O3 O O 0.000 -1.027 1.841 0.059
MB1 C2 C CR6 0.000 -2.339 -0.096 0.010
MB1 C3 C CR16 0.000 -3.526 0.614 0.037
MB1 H3 H H 0.000 -3.509 1.696 0.069
MB1 C4 C CR6 0.000 -4.732 -0.058 0.024
MB1 S1 S ST 0.000 -6.245 0.846 0.059
MB1 O2 O OS 0.000 -7.046 0.247 1.068
MB1 N1 N NH2 0.000 -7.017 0.567 -1.378
MB1 HN12 H H 0.000 -7.665 -0.213 -1.480
MB1 HN11 H H 0.000 -6.855 1.169 -2.184
MB1 O1 O OS 0.000 -5.889 2.222 0.063
MB1 C5 C CR6 0.000 -4.755 -1.441 -0.016
MB1 CL CL CL 0.000 -6.270 -2.286 -0.032
MB1 C6 C CR16 0.000 -3.567 -2.151 -0.043
MB1 H6 H H 0.000 -3.583 -3.233 -0.075
MB1 C1 C CR16 0.000 -2.360 -1.477 -0.031
MB1 H1 H H 0.000 -1.430 -2.032 -0.052
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
MB1 O4 n/a N2 START
MB1 N2 O4 C2 .
MB1 O3 N2 . .
MB1 C2 N2 C3 .
MB1 C3 C2 C4 .
MB1 H3 C3 . .
MB1 C4 C3 C5 .
MB1 S1 C4 O1 .
MB1 O2 S1 . .
MB1 N1 S1 HN11 .
MB1 HN12 N1 . .
MB1 HN11 N1 . .
MB1 O1 S1 . .
MB1 C5 C4 C6 .
MB1 CL C5 . .
MB1 C6 C5 C1 .
MB1 H6 C6 . .
MB1 C1 C6 H1 .
MB1 H1 C1 . END
MB1 C1 C2 . 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
MB1 O3 N2 double 1.220 0.020
MB1 N2 O4 single 1.400 0.020
MB1 C2 N2 single 1.400 0.020
MB1 C1 C2 double 1.390 0.020
MB1 C3 C2 single 1.390 0.020
MB1 C1 C6 single 1.390 0.020
MB1 C4 C3 double 1.390 0.020
MB1 C6 C5 double 1.390 0.020
MB1 C5 C4 single 1.487 0.020
MB1 S1 C4 single 1.595 0.020
MB1 CL C5 single 1.795 0.020
MB1 N1 S1 single 1.600 0.020
MB1 O1 S1 double 1.436 0.020
MB1 O2 S1 double 1.436 0.020
MB1 HN11 N1 single 1.010 0.020
MB1 HN12 N1 single 1.010 0.020
MB1 H1 C1 single 1.083 0.020
MB1 H3 C3 single 1.083 0.020
MB1 H6 C6 single 1.083 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
MB1 O4 N2 O3 120.000 3.000
MB1 O4 N2 C2 120.000 3.000
MB1 O3 N2 C2 120.000 3.000
MB1 N2 C2 C3 120.000 3.000
MB1 N2 C2 C1 120.000 3.000
MB1 C3 C2 C1 120.000 3.000
MB1 C2 C3 H3 120.000 3.000
MB1 C2 C3 C4 120.000 3.000
MB1 H3 C3 C4 120.000 3.000
MB1 C3 C4 S1 120.000 3.000
MB1 C3 C4 C5 120.000 3.000
MB1 S1 C4 C5 120.000 3.000
MB1 C4 S1 N1 109.500 3.000
MB1 C4 S1 O2 109.500 3.000
MB1 C4 S1 O1 109.500 3.000
MB1 N1 S1 O2 109.500 3.000
MB1 N1 S1 O1 109.500 3.000
MB1 O2 S1 O1 109.500 3.000
MB1 S1 N1 HN12 120.000 3.000
MB1 S1 N1 HN11 120.000 3.000
MB1 HN12 N1 HN11 120.000 3.000
MB1 C4 C5 CL 120.000 3.000
MB1 C4 C5 C6 120.000 3.000
MB1 CL C5 C6 120.000 3.000
MB1 C5 C6 H6 120.000 3.000
MB1 C5 C6 C1 120.000 3.000
MB1 H6 C6 C1 120.000 3.000
MB1 C6 C1 H1 120.000 3.000
MB1 C6 C1 C2 120.000 3.000
MB1 H1 C1 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
MB1 var_1 O4 N2 C2 C3 179.946 20.000 1
MB1 CONST_1 N2 C2 C3 C4 180.000 0.000 0
MB1 CONST_2 C2 C3 C4 C5 0.000 0.000 0
MB1 var_2 C3 C4 S1 O1 1.513 20.000 1
MB1 var_3 C4 S1 N1 HN11 -89.992 20.000 1
MB1 CONST_3 C3 C4 C5 C6 0.000 0.000 0
MB1 CONST_4 C4 C5 C6 C1 0.000 0.000 0
MB1 CONST_5 C5 C6 C1 C2 0.000 0.000 0
MB1 CONST_6 C6 C1 C2 N2 180.000 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
MB1 chir_01 S1 O1 O2 N1 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
MB1 plan-1 N1 0.020
MB1 plan-1 S1 0.020
MB1 plan-1 HN11 0.020
MB1 plan-1 HN12 0.020
MB1 plan-2 C1 0.020
MB1 plan-2 C2 0.020
MB1 plan-2 C6 0.020
MB1 plan-2 H1 0.020
MB1 plan-2 C3 0.020
MB1 plan-2 C4 0.020
MB1 plan-2 C5 0.020
MB1 plan-2 N2 0.020
MB1 plan-2 H3 0.020
MB1 plan-2 S1 0.020
MB1 plan-2 CL 0.020
MB1 plan-2 H6 0.020
MB1 plan-3 N2 0.020
MB1 plan-3 C2 0.020
MB1 plan-3 O3 0.020
MB1 plan-3 O4 0.020
# ------------------------------------------------------
|
