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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
CMW CMW '3-{[(4-methylphenyl)sulfonyl]amino}p' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMW
#
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
CMW O2 O OS 0.000 0.000 0.000 0.000
CMW S S ST 0.000 0.984 0.920 0.612
CMW O3 O OS 0.000 1.862 0.303 1.621
CMW C10 C CR6 0.000 0.155 2.154 1.244
CMW C11 C CR16 0.000 0.791 3.112 2.032
CMW H11 H H 0.000 1.851 3.016 2.233
CMW C12 C CR16 0.000 0.140 4.113 2.529
CMW H12 H H 0.000 0.669 4.827 3.149
CMW C13 C CR6 0.000 -1.125 4.290 2.308
CMW C14 C CH3 0.000 -1.838 5.477 2.899
CMW H143 H H 0.000 -2.747 5.637 2.379
CMW H142 H H 0.000 -2.043 5.293 3.921
CMW H141 H H 0.000 -1.226 6.337 2.811
CMW C15 C CR16 0.000 -1.848 3.399 1.521
CMW H15 H H 0.000 -2.903 3.563 1.335
CMW C16 C CR16 0.000 -1.203 2.300 0.977
CMW H16 H H 0.000 -1.736 1.581 0.367
CMW N3 N NH1 0.000 1.918 1.507 -0.443
CMW HB H H 0.000 2.894 1.637 -0.220
CMW C9 C CH2 0.000 1.435 1.884 -1.760
CMW H91C H H 0.000 0.436 1.480 -1.936
CMW H92C H H 0.000 2.113 1.525 -2.537
CMW C8 C CH2 0.000 1.382 3.409 -1.795
CMW H81C H H 0.000 2.401 3.802 -1.784
CMW H82C H H 0.000 0.845 3.767 -0.914
CMW C7 C CH2 0.000 0.670 3.879 -3.049
CMW H71C H H 0.000 1.205 3.531 -3.936
CMW H72C H H 0.000 0.616 4.969 -3.063
CMW O1 O O2 0.000 -0.658 3.331 -3.044
CMW C6 C C 0.000 -1.576 3.803 -4.027
CMW O4 O O 0.000 -1.224 4.694 -4.790
CMW N2 N NH1 0.000 -2.792 3.294 -4.008
CMW H2 H H 0.000 -3.470 3.717 -4.626
CMW C5 C CR6 0.000 -3.240 2.229 -3.223
CMW C1 C CR16 0.000 -2.408 1.343 -2.544
CMW H1 H H 0.000 -1.335 1.486 -2.535
CMW C2 C CR16 0.000 -2.994 0.262 -1.874
CMW HA H H 0.000 -2.354 -0.425 -1.334
CMW N1 N NRD6 0.000 -4.330 0.044 -1.876
CMW C3 C CR16 0.000 -5.130 0.882 -2.527
CMW H3 H H 0.000 -6.201 0.721 -2.519
CMW C4 C CR16 0.000 -4.597 1.970 -3.223
CMW H4 H H 0.000 -5.261 2.624 -3.774
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
CMW O2 n/a S START
CMW S O2 N3 .
CMW O3 S . .
CMW C10 S C11 .
CMW C11 C10 C12 .
CMW H11 C11 . .
CMW C12 C11 C13 .
CMW H12 C12 . .
CMW C13 C12 C15 .
CMW C14 C13 H141 .
CMW H143 C14 . .
CMW H142 C14 . .
CMW H141 C14 . .
CMW C15 C13 C16 .
CMW H15 C15 . .
CMW C16 C15 H16 .
CMW H16 C16 . .
CMW N3 S C9 .
CMW HB N3 . .
CMW C9 N3 C8 .
CMW H91C C9 . .
CMW H92C C9 . .
CMW C8 C9 C7 .
CMW H81C C8 . .
CMW H82C C8 . .
CMW C7 C8 O1 .
CMW H71C C7 . .
CMW H72C C7 . .
CMW O1 C7 C6 .
CMW C6 O1 N2 .
CMW O4 C6 . .
CMW N2 C6 C5 .
CMW H2 N2 . .
CMW C5 N2 C1 .
CMW C1 C5 C2 .
CMW H1 C1 . .
CMW C2 C1 N1 .
CMW HA C2 . .
CMW N1 C2 C3 .
CMW C3 N1 C4 .
CMW H3 C3 . .
CMW C4 C3 H4 .
CMW H4 C4 . END
CMW C5 C4 . ADD
CMW C10 C16 . 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
CMW O4 C6 double 1.220 0.020
CMW N2 C6 single 1.330 0.020
CMW C6 O1 single 1.454 0.020
CMW C5 N2 single 1.350 0.020
CMW C5 C4 single 1.390 0.020
CMW C1 C5 double 1.390 0.020
CMW C4 C3 double 1.390 0.020
CMW C3 N1 single 1.337 0.020
CMW N1 C2 double 1.337 0.020
CMW C2 C1 single 1.390 0.020
CMW O1 C7 single 1.426 0.020
CMW C7 C8 single 1.524 0.020
CMW C8 C9 single 1.524 0.020
CMW C9 N3 single 1.450 0.020
CMW N3 S single 1.600 0.020
CMW O3 S double 1.436 0.020
CMW S O2 double 1.436 0.020
CMW C10 S single 1.595 0.020
CMW C10 C16 single 1.390 0.020
CMW C11 C10 double 1.390 0.020
CMW C16 C15 double 1.390 0.020
CMW C15 C13 single 1.390 0.020
CMW C14 C13 single 1.506 0.020
CMW C13 C12 double 1.390 0.020
CMW C12 C11 single 1.390 0.020
CMW H2 N2 single 1.010 0.020
CMW H4 C4 single 1.083 0.020
CMW H1 C1 single 1.083 0.020
CMW H3 C3 single 1.083 0.020
CMW HA C2 single 1.083 0.020
CMW H71C C7 single 1.092 0.020
CMW H72C C7 single 1.092 0.020
CMW H81C C8 single 1.092 0.020
CMW H82C C8 single 1.092 0.020
CMW H91C C9 single 1.092 0.020
CMW H92C C9 single 1.092 0.020
CMW HB N3 single 1.010 0.020
CMW H16 C16 single 1.083 0.020
CMW H11 C11 single 1.083 0.020
CMW H15 C15 single 1.083 0.020
CMW H141 C14 single 1.059 0.020
CMW H142 C14 single 1.059 0.020
CMW H143 C14 single 1.059 0.020
CMW H12 C12 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
CMW O2 S O3 109.500 3.000
CMW O2 S C10 109.500 3.000
CMW O2 S N3 109.500 3.000
CMW O3 S C10 109.500 3.000
CMW O3 S N3 109.500 3.000
CMW C10 S N3 109.500 3.000
CMW S C10 C11 120.000 3.000
CMW S C10 C16 120.000 3.000
CMW C11 C10 C16 120.000 3.000
CMW C10 C11 H11 120.000 3.000
CMW C10 C11 C12 120.000 3.000
CMW H11 C11 C12 120.000 3.000
CMW C11 C12 H12 120.000 3.000
CMW C11 C12 C13 120.000 3.000
CMW H12 C12 C13 120.000 3.000
CMW C12 C13 C14 120.000 3.000
CMW C12 C13 C15 120.000 3.000
CMW C14 C13 C15 120.000 3.000
CMW C13 C14 H143 109.470 3.000
CMW C13 C14 H142 109.470 3.000
CMW C13 C14 H141 109.470 3.000
CMW H143 C14 H142 109.470 3.000
CMW H143 C14 H141 109.470 3.000
CMW H142 C14 H141 109.470 3.000
CMW C13 C15 H15 120.000 3.000
CMW C13 C15 C16 120.000 3.000
CMW H15 C15 C16 120.000 3.000
CMW C15 C16 H16 120.000 3.000
CMW C15 C16 C10 120.000 3.000
CMW H16 C16 C10 120.000 3.000
CMW S N3 HB 120.000 3.000
CMW S N3 C9 120.000 3.000
CMW HB N3 C9 118.500 3.000
CMW N3 C9 H91C 109.470 3.000
CMW N3 C9 H92C 109.470 3.000
CMW N3 C9 C8 112.000 3.000
CMW H91C C9 H92C 107.900 3.000
CMW H91C C9 C8 109.470 3.000
CMW H92C C9 C8 109.470 3.000
CMW C9 C8 H81C 109.470 3.000
CMW C9 C8 H82C 109.470 3.000
CMW C9 C8 C7 111.000 3.000
CMW H81C C8 H82C 107.900 3.000
CMW H81C C8 C7 109.470 3.000
CMW H82C C8 C7 109.470 3.000
CMW C8 C7 H71C 109.470 3.000
CMW C8 C7 H72C 109.470 3.000
CMW C8 C7 O1 109.470 3.000
CMW H71C C7 H72C 107.900 3.000
CMW H71C C7 O1 109.470 3.000
CMW H72C C7 O1 109.470 3.000
CMW C7 O1 C6 120.000 3.000
CMW O1 C6 O4 119.000 3.000
CMW O1 C6 N2 118.000 3.000
CMW O4 C6 N2 123.000 3.000
CMW C6 N2 H2 120.000 3.000
CMW C6 N2 C5 120.000 3.000
CMW H2 N2 C5 120.000 3.000
CMW N2 C5 C1 120.000 3.000
CMW N2 C5 C4 120.000 3.000
CMW C1 C5 C4 120.000 3.000
CMW C5 C1 H1 120.000 3.000
CMW C5 C1 C2 120.000 3.000
CMW H1 C1 C2 120.000 3.000
CMW C1 C2 HA 120.000 3.000
CMW C1 C2 N1 120.000 3.000
CMW HA C2 N1 120.000 3.000
CMW C2 N1 C3 120.000 3.000
CMW N1 C3 H3 120.000 3.000
CMW N1 C3 C4 120.000 3.000
CMW H3 C3 C4 120.000 3.000
CMW C3 C4 H4 120.000 3.000
CMW C3 C4 C5 120.000 3.000
CMW H4 C4 C5 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
CMW var_1 O2 S C10 C11 172.294 20.000 1
CMW CONST_1 S C10 C16 C15 180.000 0.000 0
CMW CONST_2 S C10 C11 C12 180.000 0.000 0
CMW CONST_3 C10 C11 C12 C13 0.000 0.000 0
CMW CONST_4 C11 C12 C13 C15 0.000 0.000 0
CMW var_2 C12 C13 C14 H141 41.804 20.000 1
CMW CONST_5 C12 C13 C15 C16 0.000 0.000 0
CMW CONST_6 C13 C15 C16 C10 0.000 0.000 0
CMW var_3 O2 S N3 C9 38.384 20.000 1
CMW var_4 S N3 C9 C8 106.119 20.000 3
CMW var_5 N3 C9 C8 C7 -170.516 20.000 3
CMW var_6 C9 C8 C7 O1 59.221 20.000 3
CMW var_7 C8 C7 O1 C6 170.745 20.000 1
CMW var_8 C7 O1 C6 N2 -179.873 20.000 1
CMW CONST_7 O1 C6 N2 C5 0.000 0.000 0
CMW var_9 C6 N2 C5 C1 -14.780 20.000 1
CMW CONST_8 N2 C5 C4 C3 180.000 0.000 0
CMW CONST_9 N2 C5 C1 C2 180.000 0.000 0
CMW CONST_10 C5 C1 C2 N1 0.000 0.000 0
CMW CONST_11 C1 C2 N1 C3 0.000 0.000 0
CMW CONST_12 C2 N1 C3 C4 0.000 0.000 0
CMW CONST_13 N1 C3 C4 C5 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
CMW chir_01 S N3 O3 O2 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
CMW plan-1 C6 0.020
CMW plan-1 O4 0.020
CMW plan-1 N2 0.020
CMW plan-1 O1 0.020
CMW plan-1 H2 0.020
CMW plan-2 N2 0.020
CMW plan-2 C6 0.020
CMW plan-2 C5 0.020
CMW plan-2 H2 0.020
CMW plan-3 C5 0.020
CMW plan-3 N2 0.020
CMW plan-3 C4 0.020
CMW plan-3 C1 0.020
CMW plan-3 C3 0.020
CMW plan-3 N1 0.020
CMW plan-3 C2 0.020
CMW plan-3 H4 0.020
CMW plan-3 H3 0.020
CMW plan-3 HA 0.020
CMW plan-3 H1 0.020
CMW plan-3 H2 0.020
CMW plan-4 N3 0.020
CMW plan-4 C9 0.020
CMW plan-4 S 0.020
CMW plan-4 HB 0.020
CMW plan-5 C10 0.020
CMW plan-5 S 0.020
CMW plan-5 C16 0.020
CMW plan-5 C11 0.020
CMW plan-5 C15 0.020
CMW plan-5 C13 0.020
CMW plan-5 C12 0.020
CMW plan-5 H16 0.020
CMW plan-5 H15 0.020
CMW plan-5 C14 0.020
CMW plan-5 H12 0.020
CMW plan-5 H11 0.020
# ------------------------------------------------------
|
