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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
SMS SMS '"SULFAMIC ACID 2,3-O-(1-METHYLETHYLI' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMS
#
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
SMS O6 O OS 0.000 0.000 0.000 0.000
SMS S1 S ST 0.000 -1.391 -0.213 -0.201
SMS O7 O OS 0.000 -2.180 -1.210 0.433
SMS O5 O O2 0.000 -2.073 1.125 0.110
SMS C5 C CH1 0.000 -2.574 1.628 -1.165
SMS HC5 H H 0.000 -1.826 2.291 -1.623
SMS O4 O O2 0.000 -1.571 -0.428 -1.711
SMS C4 C CH1 0.000 -2.747 0.366 -2.028
SMS HC4 H H 0.000 -2.796 0.610 -3.098
SMS C3 C CH1 0.000 -3.967 -0.445 -1.578
SMS HC3 H H 0.000 -3.723 -1.146 -0.767
SMS O2 O O2 0.000 -4.457 -1.128 -2.764
SMS C7 C CT 0.000 -5.455 -0.280 -3.349
SMS C9 C CH3 0.000 -5.010 0.145 -4.750
SMS HC93 H H 0.000 -5.739 0.786 -5.174
SMS HC92 H H 0.000 -4.085 0.656 -4.688
SMS HC91 H H 0.000 -4.898 -0.713 -5.362
SMS C8 C CH3 0.000 -6.782 -1.036 -3.440
SMS HC83 H H 0.000 -6.751 -1.711 -4.255
SMS HC82 H H 0.000 -6.945 -1.575 -2.542
SMS HC81 H H 0.000 -7.574 -0.346 -3.584
SMS O1 O O2 0.000 -5.615 0.885 -2.516
SMS C2 C CT 0.000 -5.161 0.454 -1.226
SMS O3 O O2 0.000 -4.844 1.523 -0.373
SMS C6 C CH2 0.000 -3.888 2.372 -0.997
SMS HC62 H H 0.000 -3.731 3.256 -0.376
SMS HC61 H H 0.000 -4.262 2.678 -1.977
SMS C1 C CH2 0.000 -6.264 -0.387 -0.583
SMS HC11 H H 0.000 -5.961 -0.672 0.426
SMS HC12 H H 0.000 -6.429 -1.286 -1.180
SMS O8 O O2 0.000 -7.472 0.374 -0.522
SMS S2 S ST 0.000 -8.522 -0.516 0.126
SMS O10 O OS 0.000 -9.778 0.003 -0.290
SMS O9 O OS 0.000 -8.077 -1.850 -0.079
SMS N1 N NH2 0.000 -8.448 -0.262 1.760
SMS HN12 H H 0.000 -7.780 0.397 2.157
SMS HN11 H H 0.000 -9.070 -0.761 2.395
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
SMS O6 n/a S1 START
SMS S1 O6 O4 .
SMS O7 S1 . .
SMS O5 S1 C5 .
SMS C5 O5 HC5 .
SMS HC5 C5 . .
SMS O4 S1 C4 .
SMS C4 O4 C3 .
SMS HC4 C4 . .
SMS C3 C4 O2 .
SMS HC3 C3 . .
SMS O2 C3 C7 .
SMS C7 O2 O1 .
SMS C9 C7 HC91 .
SMS HC93 C9 . .
SMS HC92 C9 . .
SMS HC91 C9 . .
SMS C8 C7 HC81 .
SMS HC83 C8 . .
SMS HC82 C8 . .
SMS HC81 C8 . .
SMS O1 C7 C2 .
SMS C2 O1 C1 .
SMS O3 C2 C6 .
SMS C6 O3 HC61 .
SMS HC62 C6 . .
SMS HC61 C6 . .
SMS C1 C2 O8 .
SMS HC11 C1 . .
SMS HC12 C1 . .
SMS O8 C1 S2 .
SMS S2 O8 N1 .
SMS O10 S2 . .
SMS O9 S2 . .
SMS N1 S2 HN11 .
SMS HN12 N1 . .
SMS HN11 N1 . END
SMS C2 C3 . ADD
SMS C4 C5 . ADD
SMS C5 C6 . 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
SMS N1 S2 single 1.600 0.020
SMS O10 S2 double 1.436 0.020
SMS O9 S2 double 1.436 0.020
SMS S2 O8 single 1.535 0.020
SMS HN11 N1 single 1.010 0.020
SMS HN12 N1 single 1.010 0.020
SMS O8 C1 single 1.426 0.020
SMS C1 C2 single 1.524 0.020
SMS HC11 C1 single 1.092 0.020
SMS HC12 C1 single 1.092 0.020
SMS C2 C3 single 1.524 0.020
SMS O3 C2 single 1.426 0.020
SMS C2 O1 single 1.426 0.020
SMS C3 C4 single 1.524 0.020
SMS O2 C3 single 1.426 0.020
SMS HC3 C3 single 1.099 0.020
SMS C4 C5 single 1.524 0.020
SMS C4 O4 single 1.426 0.020
SMS HC4 C4 single 1.099 0.020
SMS C5 C6 single 1.524 0.020
SMS C5 O5 single 1.426 0.020
SMS HC5 C5 single 1.099 0.020
SMS C6 O3 single 1.426 0.020
SMS HC61 C6 single 1.092 0.020
SMS HC62 C6 single 1.092 0.020
SMS O5 S1 single 1.535 0.020
SMS O7 S1 double 1.436 0.020
SMS S1 O6 double 1.436 0.020
SMS O4 S1 single 1.535 0.020
SMS C7 O2 single 1.426 0.020
SMS C9 C7 single 1.524 0.020
SMS C8 C7 single 1.524 0.020
SMS O1 C7 single 1.426 0.020
SMS HC91 C9 single 1.059 0.020
SMS HC92 C9 single 1.059 0.020
SMS HC93 C9 single 1.059 0.020
SMS HC81 C8 single 1.059 0.020
SMS HC82 C8 single 1.059 0.020
SMS HC83 C8 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
SMS O6 S1 O7 109.500 3.000
SMS O6 S1 O5 109.500 3.000
SMS O6 S1 O4 109.500 3.000
SMS O7 S1 O5 109.500 3.000
SMS O7 S1 O4 109.500 3.000
SMS O5 S1 O4 109.500 3.000
SMS S1 O5 C5 120.000 3.000
SMS O5 C5 HC5 109.470 3.000
SMS O5 C5 C4 109.470 3.000
SMS O5 C5 C6 109.470 3.000
SMS C4 C5 C6 111.000 3.000
SMS HC5 C5 C4 108.340 3.000
SMS HC5 C5 C6 108.340 3.000
SMS S1 O4 C4 120.000 3.000
SMS O4 C4 HC4 109.470 3.000
SMS O4 C4 C3 109.470 3.000
SMS O4 C4 C5 109.470 3.000
SMS HC4 C4 C3 108.340 3.000
SMS HC4 C4 C5 108.340 3.000
SMS C3 C4 C5 111.000 3.000
SMS C4 C3 HC3 108.340 3.000
SMS C4 C3 O2 109.470 3.000
SMS C4 C3 C2 111.000 3.000
SMS HC3 C3 O2 109.470 3.000
SMS HC3 C3 C2 108.340 3.000
SMS O2 C3 C2 109.470 3.000
SMS C3 O2 C7 111.800 3.000
SMS O2 C7 C9 109.470 3.000
SMS O2 C7 C8 109.470 3.000
SMS O2 C7 O1 109.500 3.000
SMS C9 C7 C8 111.000 3.000
SMS C9 C7 O1 109.470 3.000
SMS C8 C7 O1 109.470 3.000
SMS C7 C9 HC93 109.470 3.000
SMS C7 C9 HC92 109.470 3.000
SMS C7 C9 HC91 109.470 3.000
SMS HC93 C9 HC92 109.470 3.000
SMS HC93 C9 HC91 109.470 3.000
SMS HC92 C9 HC91 109.470 3.000
SMS C7 C8 HC83 109.470 3.000
SMS C7 C8 HC82 109.470 3.000
SMS C7 C8 HC81 109.470 3.000
SMS HC83 C8 HC82 109.470 3.000
SMS HC83 C8 HC81 109.470 3.000
SMS HC82 C8 HC81 109.470 3.000
SMS C7 O1 C2 120.000 3.000
SMS O1 C2 O3 109.500 3.000
SMS O1 C2 C1 109.470 3.000
SMS O1 C2 C3 109.470 3.000
SMS O3 C2 C1 109.470 3.000
SMS O3 C2 C3 109.470 3.000
SMS C1 C2 C3 111.000 3.000
SMS C2 O3 C6 111.800 3.000
SMS O3 C6 HC62 109.470 3.000
SMS O3 C6 HC61 109.470 3.000
SMS O3 C6 C5 109.470 3.000
SMS HC62 C6 HC61 107.900 3.000
SMS HC62 C6 C5 109.470 3.000
SMS HC61 C6 C5 109.470 3.000
SMS C2 C1 HC11 109.470 3.000
SMS C2 C1 HC12 109.470 3.000
SMS C2 C1 O8 109.500 3.000
SMS HC11 C1 HC12 107.900 3.000
SMS HC11 C1 O8 109.470 3.000
SMS HC12 C1 O8 109.470 3.000
SMS C1 O8 S2 120.000 3.000
SMS O8 S2 O10 109.500 3.000
SMS O8 S2 O9 109.500 3.000
SMS O8 S2 N1 109.500 3.000
SMS O10 S2 O9 109.500 3.000
SMS O10 S2 N1 109.500 3.000
SMS O9 S2 N1 109.500 3.000
SMS S2 N1 HN12 120.000 3.000
SMS S2 N1 HN11 120.000 3.000
SMS 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
SMS var_1 O6 S1 O5 C5 120.000 20.000 1
SMS var_2 S1 O5 C5 C4 30.000 20.000 1
SMS var_3 O5 C5 C6 O3 -60.000 20.000 3
SMS var_4 O6 S1 O4 C4 -150.000 20.000 1
SMS var_5 S1 O4 C4 C3 -90.000 20.000 1
SMS var_6 O4 C4 C5 O5 -30.000 20.000 3
SMS var_7 O4 C4 C3 O2 -90.000 20.000 3
SMS var_8 C4 C3 O2 C7 -90.000 20.000 1
SMS var_9 C3 O2 C7 O1 0.000 20.000 1
SMS var_10 O2 C7 C9 HC91 61.119 20.000 1
SMS var_11 O2 C7 C8 HC81 162.728 20.000 1
SMS var_12 O2 C7 O1 C2 -30.000 20.000 1
SMS var_13 C7 O1 C2 C1 -90.000 20.000 1
SMS var_14 O1 C2 C3 C4 60.000 20.000 1
SMS var_15 O1 C2 O3 C6 -60.000 20.000 1
SMS var_16 C2 O3 C6 C5 -60.000 20.000 1
SMS var_17 O1 C2 C1 O8 -56.428 20.000 1
SMS var_18 C2 C1 O8 S2 -179.931 20.000 1
SMS var_19 C1 O8 S2 N1 89.945 20.000 1
SMS var_20 O8 S2 N1 HN11 -179.954 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
SMS chir_01 S2 N1 O10 O9 positiv
SMS chir_02 C2 C1 C3 O3 positiv
SMS chir_03 C3 C2 C4 O2 positiv
SMS chir_04 C4 C3 C5 O4 negativ
SMS chir_05 C5 C4 C6 O5 negativ
SMS chir_06 S1 O5 O7 O6 positiv
SMS chir_07 C7 O2 C9 C8 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
SMS plan-1 N1 0.020
SMS plan-1 S2 0.000
SMS plan-1 HN11 0.000
SMS plan-1 HN12 0.000
# ------------------------------------------------------
|
