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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
MA9 MA9 '(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHEN' non-polymer 53 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA9
#
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
MA9 O4 O OS 0.000 0.000 0.000 0.000
MA9 S S ST 0.000 -0.099 1.443 0.175
MA9 O O OS 0.000 1.108 2.226 0.404
MA9 C C CH3 0.000 -0.899 2.087 -1.277
MA9 H3 H H 0.000 -0.249 2.749 -1.805
MA9 H2 H H 0.000 -1.178 1.297 -1.938
MA9 H1 H H 0.000 -1.782 2.628 -1.013
MA9 C5 C CR6 0.000 -1.216 1.782 1.473
MA9 C32 C CR16 0.000 -2.195 0.848 1.811
MA9 H32 H H 0.000 -2.261 -0.087 1.268
MA9 C9 C CR6 0.000 -3.090 1.115 2.849
MA9 C8 C CR16 0.000 -3.000 2.322 3.547
MA9 H8 H H 0.000 -3.692 2.533 4.353
MA9 C7 C CR16 0.000 -2.021 3.255 3.209
MA9 H7 H H 0.000 -1.954 4.191 3.751
MA9 C6 C CR16 0.000 -1.129 2.985 2.172
MA9 H6 H H 0.000 -0.368 3.710 1.910
MA9 C10 C CR6 0.000 -4.105 0.150 3.199
MA9 N31 N NRD6 0.000 -3.739 -0.750 4.136
MA9 C30 C CR16 0.000 -4.689 -1.649 4.460
MA9 H30 H H 0.000 -4.423 -2.384 5.210
MA9 N29 N NRD6 0.000 -5.933 -1.731 3.952
MA9 C12 C CR6 0.000 -6.260 -0.801 3.008
MA9 C11 C CR16 0.000 -5.348 0.174 2.601
MA9 H11 H H 0.000 -5.604 0.913 1.853
MA9 N N NT 0.000 -7.533 -0.811 2.426
MA9 C14 C CH2 0.000 -7.663 -0.986 0.977
MA9 H141 H H 0.000 -7.645 -2.053 0.745
MA9 H142 H H 0.000 -6.823 -0.493 0.483
MA9 C15 C CH2 0.000 -8.974 -0.378 0.485
MA9 H152 H H 0.000 -9.083 -0.611 -0.577
MA9 H151 H H 0.000 -8.920 0.705 0.615
MA9 C28 C CH2 0.000 -8.648 -1.312 3.244
MA9 H281 H H 0.000 -8.470 -1.044 4.287
MA9 H282 H H 0.000 -8.693 -2.400 3.152
MA9 C26 C CH1 0.000 -9.977 -0.700 2.775
MA9 H26 H H 0.000 -9.951 0.382 2.965
MA9 N27 N NH2 0.000 -11.082 -1.282 3.545
MA9 H272 H H 0.000 -11.043 -2.250 3.842
MA9 H271 H H 0.000 -11.890 -0.720 3.784
MA9 C16 C CH1 0.000 -10.185 -0.929 1.258
MA9 H16 H H 0.000 -10.225 -2.014 1.087
MA9 C17 C CR6 0.000 -11.477 -0.329 0.725
MA9 C18 C CR16 0.000 -11.691 1.043 0.825
MA9 H18 H H 0.000 -10.942 1.678 1.280
MA9 C19 C CR6 0.000 -12.875 1.595 0.336
MA9 F F F 0.000 -13.087 2.914 0.429
MA9 C21 C CR6 0.000 -13.838 0.775 -0.251
MA9 F22 F F 0.000 -14.974 1.306 -0.721
MA9 C23 C CR16 0.000 -13.617 -0.599 -0.349
MA9 H23 H H 0.000 -14.365 -1.236 -0.805
MA9 C24 C CR6 0.000 -12.434 -1.153 0.140
MA9 F25 F F 0.000 -12.233 -2.473 0.042
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
MA9 O4 n/a S START
MA9 S O4 C5 .
MA9 O S . .
MA9 C S H1 .
MA9 H3 C . .
MA9 H2 C . .
MA9 H1 C . .
MA9 C5 S C32 .
MA9 C32 C5 C9 .
MA9 H32 C32 . .
MA9 C9 C32 C10 .
MA9 C8 C9 C7 .
MA9 H8 C8 . .
MA9 C7 C8 C6 .
MA9 H7 C7 . .
MA9 C6 C7 H6 .
MA9 H6 C6 . .
MA9 C10 C9 N31 .
MA9 N31 C10 C30 .
MA9 C30 N31 N29 .
MA9 H30 C30 . .
MA9 N29 C30 C12 .
MA9 C12 N29 N .
MA9 C11 C12 H11 .
MA9 H11 C11 . .
MA9 N C12 C28 .
MA9 C14 N C15 .
MA9 H141 C14 . .
MA9 H142 C14 . .
MA9 C15 C14 H151 .
MA9 H152 C15 . .
MA9 H151 C15 . .
MA9 C28 N C26 .
MA9 H281 C28 . .
MA9 H282 C28 . .
MA9 C26 C28 C16 .
MA9 H26 C26 . .
MA9 N27 C26 H271 .
MA9 H272 N27 . .
MA9 H271 N27 . .
MA9 C16 C26 C17 .
MA9 H16 C16 . .
MA9 C17 C16 C18 .
MA9 C18 C17 C19 .
MA9 H18 C18 . .
MA9 C19 C18 C21 .
MA9 F C19 . .
MA9 C21 C19 C23 .
MA9 F22 C21 . .
MA9 C23 C21 C24 .
MA9 H23 C23 . .
MA9 C24 C23 F25 .
MA9 F25 C24 . END
MA9 C5 C6 . ADD
MA9 C10 C11 . ADD
MA9 C15 C16 . ADD
MA9 C17 C24 . 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
MA9 C5 S single 1.595 0.020
MA9 C32 C5 double 1.390 0.020
MA9 C5 C6 single 1.390 0.020
MA9 C6 C7 double 1.390 0.020
MA9 H6 C6 single 1.083 0.020
MA9 C7 C8 single 1.390 0.020
MA9 H7 C7 single 1.083 0.020
MA9 C8 C9 double 1.390 0.020
MA9 H8 C8 single 1.083 0.020
MA9 N31 C10 single 1.350 0.020
MA9 C10 C9 single 1.487 0.020
MA9 C10 C11 double 1.390 0.020
MA9 C15 C14 single 1.524 0.020
MA9 C15 C16 single 1.524 0.020
MA9 H151 C15 single 1.092 0.020
MA9 H152 C15 single 1.092 0.020
MA9 C17 C16 single 1.480 0.020
MA9 C18 C17 double 1.390 0.020
MA9 C17 C24 single 1.487 0.020
MA9 C21 C19 double 1.487 0.020
MA9 C23 C21 single 1.390 0.020
MA9 F22 C21 single 1.345 0.020
MA9 F25 C24 single 1.345 0.020
MA9 C24 C23 double 1.390 0.020
MA9 C26 C28 single 1.524 0.020
MA9 C16 C26 single 1.524 0.020
MA9 N27 C26 single 1.450 0.020
MA9 H26 C26 single 1.099 0.020
MA9 C28 N single 1.469 0.020
MA9 H281 C28 single 1.092 0.020
MA9 H282 C28 single 1.092 0.020
MA9 H23 C23 single 1.083 0.020
MA9 C19 C18 single 1.390 0.020
MA9 F C19 single 1.345 0.020
MA9 H18 C18 single 1.083 0.020
MA9 H16 C16 single 1.099 0.020
MA9 C14 N single 1.469 0.020
MA9 H141 C14 single 1.092 0.020
MA9 H142 C14 single 1.092 0.020
MA9 H271 N27 single 1.010 0.020
MA9 H272 N27 single 1.010 0.020
MA9 N C12 single 1.405 0.020
MA9 C12 N29 double 1.350 0.020
MA9 C11 C12 single 1.390 0.020
MA9 H11 C11 single 1.083 0.020
MA9 N29 C30 single 1.337 0.020
MA9 C30 N31 double 1.337 0.020
MA9 H30 C30 single 1.083 0.020
MA9 C9 C32 single 1.390 0.020
MA9 H32 C32 single 1.083 0.020
MA9 C S single 1.662 0.020
MA9 S O4 double 1.436 0.020
MA9 O S double 1.436 0.020
MA9 H1 C single 1.059 0.020
MA9 H2 C single 1.059 0.020
MA9 H3 C 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
MA9 O4 S O 109.500 3.000
MA9 O4 S C 109.500 3.000
MA9 O4 S C5 109.500 3.000
MA9 O S C 109.500 3.000
MA9 O S C5 109.500 3.000
MA9 C S C5 109.500 3.000
MA9 S C H3 109.500 3.000
MA9 S C H2 109.500 3.000
MA9 S C H1 109.500 3.000
MA9 H3 C H2 109.470 3.000
MA9 H3 C H1 109.470 3.000
MA9 H2 C H1 109.470 3.000
MA9 S C5 C32 120.000 3.000
MA9 S C5 C6 120.000 3.000
MA9 C32 C5 C6 120.000 3.000
MA9 C5 C32 H32 120.000 3.000
MA9 C5 C32 C9 120.000 3.000
MA9 H32 C32 C9 120.000 3.000
MA9 C32 C9 C8 120.000 3.000
MA9 C32 C9 C10 120.000 3.000
MA9 C8 C9 C10 120.000 3.000
MA9 C9 C8 H8 120.000 3.000
MA9 C9 C8 C7 120.000 3.000
MA9 H8 C8 C7 120.000 3.000
MA9 C8 C7 H7 120.000 3.000
MA9 C8 C7 C6 120.000 3.000
MA9 H7 C7 C6 120.000 3.000
MA9 C7 C6 H6 120.000 3.000
MA9 C7 C6 C5 120.000 3.000
MA9 H6 C6 C5 120.000 3.000
MA9 C9 C10 N31 120.000 3.000
MA9 C9 C10 C11 120.000 3.000
MA9 N31 C10 C11 120.000 3.000
MA9 C10 N31 C30 120.000 3.000
MA9 N31 C30 H30 120.000 3.000
MA9 N31 C30 N29 120.000 3.000
MA9 H30 C30 N29 120.000 3.000
MA9 C30 N29 C12 120.000 3.000
MA9 N29 C12 C11 120.000 3.000
MA9 N29 C12 N 120.000 3.000
MA9 C11 C12 N 120.000 3.000
MA9 C12 C11 H11 120.000 3.000
MA9 C12 C11 C10 120.000 3.000
MA9 H11 C11 C10 120.000 3.000
MA9 C12 N C14 109.500 3.000
MA9 C12 N C28 109.500 3.000
MA9 C14 N C28 109.470 3.000
MA9 N C14 H141 109.470 3.000
MA9 N C14 H142 109.470 3.000
MA9 N C14 C15 109.470 3.000
MA9 H141 C14 H142 107.900 3.000
MA9 H141 C14 C15 109.470 3.000
MA9 H142 C14 C15 109.470 3.000
MA9 C14 C15 H152 109.470 3.000
MA9 C14 C15 H151 109.470 3.000
MA9 C14 C15 C16 111.000 3.000
MA9 H152 C15 H151 107.900 3.000
MA9 H152 C15 C16 109.470 3.000
MA9 H151 C15 C16 109.470 3.000
MA9 N C28 H281 109.470 3.000
MA9 N C28 H282 109.470 3.000
MA9 N C28 C26 109.500 3.000
MA9 H281 C28 H282 107.900 3.000
MA9 H281 C28 C26 109.470 3.000
MA9 H282 C28 C26 109.470 3.000
MA9 C28 C26 H26 108.340 3.000
MA9 C28 C26 N27 109.470 3.000
MA9 C28 C26 C16 111.000 3.000
MA9 H26 C26 N27 109.470 3.000
MA9 H26 C26 C16 108.340 3.000
MA9 N27 C26 C16 109.470 3.000
MA9 C26 N27 H272 120.000 3.000
MA9 C26 N27 H271 120.000 3.000
MA9 H272 N27 H271 120.000 3.000
MA9 C26 C16 H16 108.340 3.000
MA9 C26 C16 C17 109.470 3.000
MA9 C26 C16 C15 111.000 3.000
MA9 H16 C16 C17 109.470 3.000
MA9 H16 C16 C15 108.340 3.000
MA9 C17 C16 C15 109.470 3.000
MA9 C16 C17 C18 120.000 3.000
MA9 C16 C17 C24 120.000 3.000
MA9 C18 C17 C24 120.000 3.000
MA9 C17 C18 H18 120.000 3.000
MA9 C17 C18 C19 120.000 3.000
MA9 H18 C18 C19 120.000 3.000
MA9 C18 C19 F 120.000 3.000
MA9 C18 C19 C21 120.000 3.000
MA9 F C19 C21 120.000 3.000
MA9 C19 C21 F22 120.000 3.000
MA9 C19 C21 C23 120.000 3.000
MA9 F22 C21 C23 120.000 3.000
MA9 C21 C23 H23 120.000 3.000
MA9 C21 C23 C24 120.000 3.000
MA9 H23 C23 C24 120.000 3.000
MA9 C23 C24 F25 120.000 3.000
MA9 C23 C24 C17 120.000 3.000
MA9 F25 C24 C17 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
MA9 var_1 O4 S C H1 122.711 20.000 1
MA9 var_2 O4 S C5 C32 -23.956 20.000 1
MA9 CONST_1 S C5 C6 C7 180.000 0.000 0
MA9 CONST_2 S C5 C32 C9 180.000 0.000 0
MA9 CONST_3 C5 C32 C9 C10 180.000 0.000 0
MA9 CONST_4 C32 C9 C8 C7 0.000 0.000 0
MA9 CONST_5 C9 C8 C7 C6 0.000 0.000 0
MA9 CONST_6 C8 C7 C6 C5 0.000 0.000 0
MA9 CONST_7 C32 C9 C10 N31 180.000 0.000 0
MA9 CONST_8 C9 C10 C11 C12 180.000 0.000 0
MA9 CONST_9 C9 C10 N31 C30 180.000 0.000 0
MA9 CONST_10 C10 N31 C30 N29 0.000 0.000 0
MA9 CONST_11 N31 C30 N29 C12 0.000 0.000 0
MA9 CONST_12 C30 N29 C12 N 180.000 0.000 0
MA9 CONST_13 N29 C12 C11 C10 0.000 0.000 0
MA9 var_3 N29 C12 N C28 29.980 20.000 1
MA9 var_4 C12 N C14 C15 -150.000 20.000 1
MA9 var_5 N C14 C15 C16 -60.000 20.000 3
MA9 var_6 C14 C15 C16 C26 60.000 20.000 3
MA9 var_7 C12 N C28 C26 150.000 20.000 1
MA9 var_8 N C28 C26 C16 60.000 20.000 3
MA9 var_9 C28 C26 N27 H271 145.493 20.000 1
MA9 var_10 C28 C26 C16 C17 180.000 20.000 3
MA9 var_11 C26 C16 C17 C18 60.493 20.000 1
MA9 CONST_14 C16 C17 C24 C23 180.000 0.000 0
MA9 CONST_15 C16 C17 C18 C19 180.000 0.000 0
MA9 CONST_16 C17 C18 C19 C21 0.000 0.000 0
MA9 CONST_17 C18 C19 C21 C23 0.000 0.000 0
MA9 CONST_18 C19 C21 C23 C24 0.000 0.000 0
MA9 CONST_19 C21 C23 C24 F25 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
MA9 chir_01 C26 C28 C16 N27 negativ
MA9 chir_02 C16 C15 C17 C26 positiv
MA9 chir_03 N C28 C14 C12 positiv
MA9 chir_04 S C5 O O4 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
MA9 plan-1 C5 0.020
MA9 plan-1 C6 0.020
MA9 plan-1 C32 0.020
MA9 plan-1 S 0.020
MA9 plan-1 C7 0.020
MA9 plan-1 C8 0.020
MA9 plan-1 C9 0.020
MA9 plan-1 H6 0.020
MA9 plan-1 H7 0.020
MA9 plan-1 H8 0.020
MA9 plan-1 C10 0.020
MA9 plan-1 H32 0.020
MA9 plan-2 C10 0.020
MA9 plan-2 C11 0.020
MA9 plan-2 N31 0.020
MA9 plan-2 C9 0.020
MA9 plan-2 C12 0.020
MA9 plan-2 N29 0.020
MA9 plan-2 C30 0.020
MA9 plan-2 N 0.020
MA9 plan-2 H11 0.020
MA9 plan-2 H30 0.020
MA9 plan-3 C17 0.020
MA9 plan-3 C24 0.020
MA9 plan-3 C18 0.020
MA9 plan-3 C16 0.020
MA9 plan-3 C21 0.020
MA9 plan-3 C23 0.020
MA9 plan-3 C19 0.020
MA9 plan-3 F22 0.020
MA9 plan-3 F25 0.020
MA9 plan-3 H23 0.020
MA9 plan-3 F 0.020
MA9 plan-3 H18 0.020
MA9 plan-4 N27 0.020
MA9 plan-4 C26 0.020
MA9 plan-4 H271 0.020
MA9 plan-4 H272 0.020
# ------------------------------------------------------
|
