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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
MM3 MM3 'N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFO' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM3
#
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
MM3 OB O O 0.000 0.000 0.000 0.000
MM3 C C C 0.000 -0.703 0.972 0.176
MM3 NA N NH1 0.000 -0.286 2.187 -0.232
MM3 HNA H H 0.000 -0.872 2.997 -0.085
MM3 OA O OH1 0.000 0.972 2.329 -0.865
MM3 HOA H H 0.000 1.277 3.202 -1.160
MM3 C13 C CH1 0.000 -2.043 0.821 0.848
MM3 H131 H H 0.000 -2.698 1.630 0.495
MM3 C14 C CT 0.000 -1.842 0.993 2.364
MM3 C19 C CH3 0.000 -1.629 2.474 2.681
MM3 H193 H H 0.000 -0.782 2.831 2.154
MM3 H192 H H 0.000 -2.485 3.026 2.389
MM3 H191 H H 0.000 -1.472 2.594 3.722
MM3 C20 C CH3 0.000 -0.609 0.200 2.797
MM3 H203 H H 0.000 0.229 0.508 2.226
MM3 H202 H H 0.000 -0.418 0.376 3.825
MM3 H201 H H 0.000 -0.780 -0.834 2.643
MM3 S15 S S2 0.000 -3.281 0.394 3.264
MM3 C16 C CH2 0.000 -2.876 -1.370 3.379
MM3 H161 H H 0.000 -3.480 -1.783 4.190
MM3 H162 H H 0.000 -1.819 -1.437 3.645
MM3 C17 C CH2 0.000 -3.119 -2.125 2.158
MM3 H171 H H 0.000 -4.157 -1.958 1.862
MM3 H172 H H 0.000 -2.972 -3.183 2.383
MM3 C18 C CH2 0.000 -2.180 -1.706 1.005
MM3 H181 H H 0.000 -2.187 -2.481 0.236
MM3 H182 H H 0.000 -1.165 -1.590 1.393
MM3 N12 N N 0.000 -2.627 -0.452 0.435
MM3 S9 S ST 0.000 -3.818 -0.463 -0.715
MM3 O10 O OS 0.000 -3.796 -1.765 -1.281
MM3 O11 O OS 0.000 -3.670 0.750 -1.438
MM3 C1 C CR6 0.000 -5.362 -0.332 0.126
MM3 C6 C CR16 0.000 -6.027 -1.475 0.529
MM3 H61 H H 0.000 -5.602 -2.450 0.324
MM3 C5 C CR16 0.000 -7.234 -1.375 1.193
MM3 H51 H H 0.000 -7.750 -2.271 1.517
MM3 C4 C CR6 0.000 -7.784 -0.128 1.446
MM3 O7 O O2 0.000 -8.975 -0.027 2.092
MM3 C8 C CH3 0.000 -9.406 -1.360 2.374
MM3 H83 H H 0.000 -9.517 -1.895 1.466
MM3 H82 H H 0.000 -8.686 -1.844 2.983
MM3 H81 H H 0.000 -10.335 -1.331 2.882
MM3 C3 C CR16 0.000 -7.115 1.018 1.039
MM3 H31 H H 0.000 -7.542 1.993 1.238
MM3 C2 C CR16 0.000 -5.906 0.913 0.381
MM3 H21 H H 0.000 -5.383 1.807 0.064
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
MM3 OB n/a C START
MM3 C OB C13 .
MM3 NA C OA .
MM3 HNA NA . .
MM3 OA NA HOA .
MM3 HOA OA . .
MM3 C13 C C14 .
MM3 H131 C13 . .
MM3 C14 C13 S15 .
MM3 C19 C14 H191 .
MM3 H193 C19 . .
MM3 H192 C19 . .
MM3 H191 C19 . .
MM3 C20 C14 H201 .
MM3 H203 C20 . .
MM3 H202 C20 . .
MM3 H201 C20 . .
MM3 S15 C14 C16 .
MM3 C16 S15 C17 .
MM3 H161 C16 . .
MM3 H162 C16 . .
MM3 C17 C16 C18 .
MM3 H171 C17 . .
MM3 H172 C17 . .
MM3 C18 C17 N12 .
MM3 H181 C18 . .
MM3 H182 C18 . .
MM3 N12 C18 S9 .
MM3 S9 N12 C1 .
MM3 O10 S9 . .
MM3 O11 S9 . .
MM3 C1 S9 C6 .
MM3 C6 C1 C5 .
MM3 H61 C6 . .
MM3 C5 C6 C4 .
MM3 H51 C5 . .
MM3 C4 C5 C3 .
MM3 O7 C4 C8 .
MM3 C8 O7 H81 .
MM3 H83 C8 . .
MM3 H82 C8 . .
MM3 H81 C8 . .
MM3 C3 C4 C2 .
MM3 H31 C3 . .
MM3 C2 C3 H21 .
MM3 H21 C2 . END
MM3 C1 C2 . ADD
MM3 N12 C13 . 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
MM3 C1 C2 double 1.390 0.020
MM3 C6 C1 single 1.390 0.020
MM3 C1 S9 single 1.595 0.020
MM3 C2 C3 single 1.390 0.020
MM3 H21 C2 single 1.083 0.020
MM3 C3 C4 double 1.390 0.020
MM3 H31 C3 single 1.083 0.020
MM3 C4 C5 single 1.390 0.020
MM3 O7 C4 single 1.370 0.020
MM3 C5 C6 double 1.390 0.020
MM3 H51 C5 single 1.083 0.020
MM3 H61 C6 single 1.083 0.020
MM3 C8 O7 single 1.426 0.020
MM3 H81 C8 single 1.059 0.020
MM3 H82 C8 single 1.059 0.020
MM3 H83 C8 single 1.059 0.020
MM3 O10 S9 double 1.436 0.020
MM3 O11 S9 double 1.436 0.020
MM3 S9 N12 single 1.520 0.020
MM3 N12 C13 single 1.455 0.020
MM3 N12 C18 single 1.455 0.020
MM3 C14 C13 single 1.524 0.020
MM3 C13 C single 1.500 0.020
MM3 H131 C13 single 1.099 0.020
MM3 S15 C14 single 1.762 0.020
MM3 C19 C14 single 1.524 0.020
MM3 C20 C14 single 1.524 0.020
MM3 C16 S15 single 1.762 0.020
MM3 C17 C16 single 1.524 0.020
MM3 H161 C16 single 1.092 0.020
MM3 H162 C16 single 1.092 0.020
MM3 C18 C17 single 1.524 0.020
MM3 H171 C17 single 1.092 0.020
MM3 H172 C17 single 1.092 0.020
MM3 H181 C18 single 1.092 0.020
MM3 H182 C18 single 1.092 0.020
MM3 H191 C19 single 1.059 0.020
MM3 H192 C19 single 1.059 0.020
MM3 H193 C19 single 1.059 0.020
MM3 H201 C20 single 1.059 0.020
MM3 H202 C20 single 1.059 0.020
MM3 H203 C20 single 1.059 0.020
MM3 NA C single 1.330 0.020
MM3 C OB double 1.220 0.020
MM3 OA NA single 1.392 0.020
MM3 HNA NA single 1.010 0.020
MM3 HOA OA single 0.967 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
MM3 OB C NA 123.000 3.000
MM3 OB C C13 120.500 3.000
MM3 NA C C13 116.500 3.000
MM3 C NA HNA 120.000 3.000
MM3 C NA OA 120.000 3.000
MM3 HNA NA OA 120.200 3.000
MM3 NA OA HOA 120.000 3.000
MM3 C C13 H131 108.810 3.000
MM3 C C13 C14 109.470 3.000
MM3 C C13 N12 111.600 3.000
MM3 H131 C13 C14 108.340 3.000
MM3 H131 C13 N12 109.470 3.000
MM3 C14 C13 N12 109.500 3.000
MM3 C13 C14 C19 111.000 3.000
MM3 C13 C14 C20 111.000 3.000
MM3 C13 C14 S15 109.500 3.000
MM3 C19 C14 C20 111.000 3.000
MM3 C19 C14 S15 109.500 3.000
MM3 C20 C14 S15 109.500 3.000
MM3 C14 C19 H193 109.470 3.000
MM3 C14 C19 H192 109.470 3.000
MM3 C14 C19 H191 109.470 3.000
MM3 H193 C19 H192 109.470 3.000
MM3 H193 C19 H191 109.470 3.000
MM3 H192 C19 H191 109.470 3.000
MM3 C14 C20 H203 109.470 3.000
MM3 C14 C20 H202 109.470 3.000
MM3 C14 C20 H201 109.470 3.000
MM3 H203 C20 H202 109.470 3.000
MM3 H203 C20 H201 109.470 3.000
MM3 H202 C20 H201 109.470 3.000
MM3 C14 S15 C16 100.197 3.000
MM3 S15 C16 H161 109.500 3.000
MM3 S15 C16 H162 109.500 3.000
MM3 S15 C16 C17 109.500 3.000
MM3 H161 C16 H162 107.900 3.000
MM3 H161 C16 C17 109.470 3.000
MM3 H162 C16 C17 109.470 3.000
MM3 C16 C17 H171 109.470 3.000
MM3 C16 C17 H172 109.470 3.000
MM3 C16 C17 C18 111.000 3.000
MM3 H171 C17 H172 107.900 3.000
MM3 H171 C17 C18 109.470 3.000
MM3 H172 C17 C18 109.470 3.000
MM3 C17 C18 H181 109.470 3.000
MM3 C17 C18 H182 109.470 3.000
MM3 C17 C18 N12 105.000 3.000
MM3 H181 C18 H182 107.900 3.000
MM3 H181 C18 N12 109.470 3.000
MM3 H182 C18 N12 109.470 3.000
MM3 C18 N12 S9 120.000 3.000
MM3 C18 N12 C13 112.000 3.000
MM3 S9 N12 C13 120.000 3.000
MM3 N12 S9 O10 109.500 3.000
MM3 N12 S9 O11 109.500 3.000
MM3 N12 S9 C1 109.500 3.000
MM3 O10 S9 O11 109.500 3.000
MM3 O10 S9 C1 109.500 3.000
MM3 O11 S9 C1 109.500 3.000
MM3 S9 C1 C6 120.000 3.000
MM3 S9 C1 C2 120.000 3.000
MM3 C6 C1 C2 120.000 3.000
MM3 C1 C6 H61 120.000 3.000
MM3 C1 C6 C5 120.000 3.000
MM3 H61 C6 C5 120.000 3.000
MM3 C6 C5 H51 120.000 3.000
MM3 C6 C5 C4 120.000 3.000
MM3 H51 C5 C4 120.000 3.000
MM3 C5 C4 O7 120.000 3.000
MM3 C5 C4 C3 120.000 3.000
MM3 O7 C4 C3 120.000 3.000
MM3 C4 O7 C8 120.000 3.000
MM3 O7 C8 H83 109.470 3.000
MM3 O7 C8 H82 109.470 3.000
MM3 O7 C8 H81 109.470 3.000
MM3 H83 C8 H82 109.470 3.000
MM3 H83 C8 H81 109.470 3.000
MM3 H82 C8 H81 109.470 3.000
MM3 C4 C3 H31 120.000 3.000
MM3 C4 C3 C2 120.000 3.000
MM3 H31 C3 C2 120.000 3.000
MM3 C3 C2 H21 120.000 3.000
MM3 C3 C2 C1 120.000 3.000
MM3 H21 C2 C1 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
MM3 CONST_1 OB C NA OA 0.000 0.000 0
MM3 var_1 C NA OA HOA -179.993 20.000 1
MM3 var_2 OB C C13 C14 90.035 20.000 3
MM3 var_3 C C13 C14 S15 -164.631 20.000 1
MM3 var_4 C13 C14 C19 H191 -178.932 20.000 1
MM3 var_5 C13 C14 C20 H201 -64.513 20.000 1
MM3 var_6 C13 C14 S15 C16 85.082 20.000 1
MM3 var_7 C14 S15 C16 C17 -78.011 20.000 1
MM3 var_8 S15 C16 C17 C18 66.628 20.000 3
MM3 var_9 C16 C17 C18 N12 -76.870 20.000 3
MM3 var_10 C17 C18 N12 S9 -83.821 20.000 1
MM3 var_11 C18 N12 C13 C 77.385 20.000 3
MM3 var_12 C18 N12 S9 C1 90.042 20.000 1
MM3 var_13 N12 S9 C1 C6 -90.019 20.000 1
MM3 CONST_2 S9 C1 C2 C3 180.000 0.000 0
MM3 CONST_3 S9 C1 C6 C5 180.000 0.000 0
MM3 CONST_4 C1 C6 C5 C4 0.000 0.000 0
MM3 CONST_5 C6 C5 C4 C3 0.000 0.000 0
MM3 var_14 C5 C4 O7 C8 -0.194 20.000 1
MM3 var_15 C4 O7 C8 H81 179.908 20.000 1
MM3 CONST_6 C5 C4 C3 C2 0.000 0.000 0
MM3 CONST_7 C4 C3 C2 C1 0.000 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
MM3 chir_01 S9 C1 O10 O11 negativ
MM3 chir_02 C13 N12 C14 C negativ
MM3 chir_03 C14 C13 S15 C19 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
MM3 plan-1 C1 0.020
MM3 plan-1 C2 0.020
MM3 plan-1 C6 0.020
MM3 plan-1 S9 0.020
MM3 plan-1 C3 0.020
MM3 plan-1 C4 0.020
MM3 plan-1 C5 0.020
MM3 plan-1 H21 0.020
MM3 plan-1 H31 0.020
MM3 plan-1 O7 0.020
MM3 plan-1 H51 0.020
MM3 plan-1 H61 0.020
MM3 plan-2 N12 0.020
MM3 plan-2 S9 0.020
MM3 plan-2 C13 0.020
MM3 plan-2 C18 0.020
MM3 plan-3 C 0.020
MM3 plan-3 C13 0.020
MM3 plan-3 NA 0.020
MM3 plan-3 OB 0.020
MM3 plan-3 HNA 0.020
MM3 plan-4 NA 0.020
MM3 plan-4 C 0.020
MM3 plan-4 OA 0.020
MM3 plan-4 HNA 0.020
# ------------------------------------------------------
|
