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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
AM4 AM4 '4-(METHYLSULFONYL)BENZENECARBOXIMIDA' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM4
#
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
AM4 O8 O OS 0.000 0.000 0.000 0.000
AM4 S7 S ST 0.000 -0.761 1.065 0.554
AM4 O9 O OS 0.000 -0.740 2.374 0.005
AM4 C10 C CH3 0.000 -0.645 1.097 2.364
AM4 H103 H H 0.000 -0.839 0.130 2.780
AM4 H102 H H 0.000 0.331 1.400 2.683
AM4 H101 H H 0.000 -1.353 1.781 2.784
AM4 C1 C CR6 0.000 -2.421 0.547 0.269
AM4 C2 C CR16 0.000 -2.712 -0.800 0.148
AM4 H2 H H 0.000 -1.919 -1.533 0.226
AM4 C6 C CR16 0.000 -3.428 1.490 0.159
AM4 H6 H H 0.000 -3.193 2.544 0.248
AM4 C5 C CR16 0.000 -4.729 1.091 -0.065
AM4 H5 H H 0.000 -5.516 1.830 -0.150
AM4 C4 C CR6 0.000 -5.030 -0.265 -0.182
AM4 C3 C CR16 0.000 -4.012 -1.212 -0.071
AM4 H3 H H 0.000 -4.240 -2.267 -0.156
AM4 C11 C C 0.000 -6.425 -0.699 -0.422
AM4 N12 N NH2 0.000 -6.719 -2.041 -0.536
AM4 H122 H H 0.000 -7.674 -2.355 -0.702
AM4 H121 H H 0.000 -5.987 -2.745 -0.458
AM4 N13 N N 0.000 -7.374 0.186 -0.525
AM4 H13 H H 0.000 -8.284 -0.083 -0.681
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
AM4 O8 n/a S7 START
AM4 S7 O8 C1 .
AM4 O9 S7 . .
AM4 C10 S7 H101 .
AM4 H103 C10 . .
AM4 H102 C10 . .
AM4 H101 C10 . .
AM4 C1 S7 C6 .
AM4 C2 C1 H2 .
AM4 H2 C2 . .
AM4 C6 C1 C5 .
AM4 H6 C6 . .
AM4 C5 C6 C4 .
AM4 H5 C5 . .
AM4 C4 C5 C11 .
AM4 C3 C4 H3 .
AM4 H3 C3 . .
AM4 C11 C4 N13 .
AM4 N12 C11 H121 .
AM4 H122 N12 . .
AM4 H121 N12 . .
AM4 N13 C11 H13 .
AM4 H13 N13 . END
AM4 C2 C3 . 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
AM4 C2 C3 double 1.390 0.020
AM4 C2 C1 single 1.390 0.020
AM4 H2 C2 single 1.083 0.020
AM4 C3 C4 single 1.390 0.020
AM4 H3 C3 single 1.083 0.020
AM4 C11 C4 single 1.500 0.020
AM4 C4 C5 double 1.390 0.020
AM4 N13 C11 double 1.260 0.020
AM4 N12 C11 single 1.332 0.020
AM4 H13 N13 single 0.954 0.020
AM4 H121 N12 single 1.010 0.020
AM4 H122 N12 single 1.010 0.020
AM4 C5 C6 single 1.390 0.020
AM4 H5 C5 single 1.083 0.020
AM4 C6 C1 double 1.390 0.020
AM4 H6 C6 single 1.083 0.020
AM4 C1 S7 single 1.595 0.020
AM4 C10 S7 single 1.662 0.020
AM4 O9 S7 double 1.436 0.020
AM4 S7 O8 double 1.436 0.020
AM4 H101 C10 single 1.059 0.020
AM4 H102 C10 single 1.059 0.020
AM4 H103 C10 single 1.059 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
AM4 O8 S7 O9 109.500 3.000
AM4 O8 S7 C10 109.500 3.000
AM4 O8 S7 C1 109.500 3.000
AM4 O9 S7 C10 109.500 3.000
AM4 O9 S7 C1 109.500 3.000
AM4 C10 S7 C1 109.500 3.000
AM4 S7 C10 H103 109.500 3.000
AM4 S7 C10 H102 109.500 3.000
AM4 S7 C10 H101 109.500 3.000
AM4 H103 C10 H102 109.470 3.000
AM4 H103 C10 H101 109.470 3.000
AM4 H102 C10 H101 109.470 3.000
AM4 S7 C1 C2 120.000 3.000
AM4 S7 C1 C6 120.000 3.000
AM4 C2 C1 C6 120.000 3.000
AM4 C1 C2 H2 120.000 3.000
AM4 C1 C2 C3 120.000 3.000
AM4 H2 C2 C3 120.000 3.000
AM4 C1 C6 H6 120.000 3.000
AM4 C1 C6 C5 120.000 3.000
AM4 H6 C6 C5 120.000 3.000
AM4 C6 C5 H5 120.000 3.000
AM4 C6 C5 C4 120.000 3.000
AM4 H5 C5 C4 120.000 3.000
AM4 C5 C4 C3 120.000 3.000
AM4 C5 C4 C11 120.000 3.000
AM4 C3 C4 C11 120.000 3.000
AM4 C4 C3 H3 120.000 3.000
AM4 C4 C3 C2 120.000 3.000
AM4 H3 C3 C2 120.000 3.000
AM4 C4 C11 N12 120.000 3.000
AM4 C4 C11 N13 120.000 3.000
AM4 N12 C11 N13 120.000 3.000
AM4 C11 N12 H122 120.000 3.000
AM4 C11 N12 H121 120.000 3.000
AM4 H122 N12 H121 120.000 3.000
AM4 C11 N13 H13 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
AM4 var_1 O8 S7 C10 H101 -169.712 20.000 1
AM4 var_2 O8 S7 C1 C6 -153.816 20.000 1
AM4 CONST_1 S7 C1 C2 C3 180.000 0.000 0
AM4 CONST_2 C1 C2 C3 C4 0.000 0.000 0
AM4 CONST_3 S7 C1 C6 C5 180.000 0.000 0
AM4 CONST_4 C1 C6 C5 C4 0.000 0.000 0
AM4 CONST_5 C6 C5 C4 C11 180.000 0.000 0
AM4 CONST_6 C5 C4 C3 C2 0.000 0.000 0
AM4 var_3 C5 C4 C11 N13 0.020 20.000 1
AM4 CONST_7 C4 C11 N12 H121 0.000 0.000 0
AM4 CONST_8 C4 C11 N13 H13 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
AM4 chir_01 S7 C1 C10 O9 positiv
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
AM4 plan-1 C2 0.020
AM4 plan-1 C3 0.020
AM4 plan-1 C1 0.020
AM4 plan-1 H2 0.020
AM4 plan-1 C4 0.020
AM4 plan-1 C5 0.020
AM4 plan-1 C6 0.020
AM4 plan-1 H3 0.020
AM4 plan-1 C11 0.020
AM4 plan-1 H5 0.020
AM4 plan-1 H6 0.020
AM4 plan-1 S7 0.020
AM4 plan-2 C11 0.020
AM4 plan-2 C4 0.020
AM4 plan-2 N13 0.020
AM4 plan-2 N12 0.020
AM4 plan-2 H13 0.020
AM4 plan-2 H122 0.020
AM4 plan-2 H121 0.020
AM4 plan-3 N12 0.020
AM4 plan-3 C11 0.020
AM4 plan-3 H121 0.020
AM4 plan-3 H122 0.020
# ------------------------------------------------------
|
