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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
DLI DLI '(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHEN' non-polymer 50 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DLI
#
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
DLI O1 O OS 0.000 0.000 0.000 0.000
DLI S1 S ST 0.000 -1.402 -0.076 0.386
DLI O2 O OS 0.000 -1.846 -1.128 1.291
DLI C10 C CH3 0.000 -1.823 1.488 1.119
DLI H103 H H 0.000 -1.132 1.742 1.893
DLI H102 H H 0.000 -1.803 2.266 0.388
DLI H101 H H 0.000 -2.802 1.456 1.544
DLI C26 C CR6 0.000 -2.383 -0.158 -1.056
DLI C25 C CR16 0.000 -1.893 0.342 -2.262
DLI H25 H H 0.000 -0.904 0.781 -2.304
DLI C24 C CR16 0.000 -2.677 0.278 -3.414
DLI H24 H H 0.000 -2.296 0.667 -4.350
DLI C23 C CR16 0.000 -3.950 -0.288 -3.360
DLI H23 H H 0.000 -4.557 -0.339 -4.256
DLI C27 C CR16 0.000 -3.657 -0.723 -1.001
DLI H27 H H 0.000 -4.037 -1.110 -0.064
DLI C21 C CR6 0.000 -4.445 -0.789 -2.154
DLI C19 C CR6 0.000 -5.762 -1.375 -2.099
DLI N18 N NRD6 0.000 -6.174 -1.964 -3.240
DLI C17 C CR16 0.000 -7.404 -2.510 -3.187
DLI H17 H H 0.000 -7.760 -2.990 -4.090
DLI C20 C CR16 0.000 -6.521 -1.319 -0.948
DLI H20 H H 0.000 -6.147 -0.835 -0.054
DLI C14 C CR6 0.000 -7.797 -1.914 -0.974
DLI N16 N NRD6 0.000 -8.239 -2.522 -2.130
DLI N11 N N 0.000 -8.587 -1.880 0.156
DLI C8 C CH2 0.000 -8.186 -1.254 1.417
DLI H82 H H 0.000 -7.800 -0.243 1.270
DLI H81 H H 0.000 -7.447 -1.849 1.957
DLI C12 C CH2 0.000 -9.934 -2.445 0.233
DLI H121 H H 0.000 -9.976 -3.467 -0.148
DLI H122 H H 0.000 -10.669 -1.831 -0.292
DLI C9 C CH1 0.000 -10.243 -2.443 1.736
DLI H9 H H 0.000 -9.812 -3.340 2.202
DLI N22 N NH2 0.000 -11.673 -2.393 1.998
DLI H222 H H 0.000 -12.142 -3.193 2.401
DLI H221 H H 0.000 -12.199 -1.559 1.778
DLI C7 C CH1 0.000 -9.494 -1.194 2.230
DLI H7 H H 0.000 -10.057 -0.305 1.913
DLI C3 C CR6 0.000 -9.279 -1.112 3.722
DLI C4 C CR6 0.000 -9.760 -0.017 4.442
DLI F10 F F 0.000 -10.418 0.969 3.816
DLI C2 C CR16 0.000 -8.596 -2.134 4.385
DLI H2 H H 0.000 -8.222 -2.984 3.829
DLI C1 C CR6 0.000 -8.396 -2.060 5.763
DLI F15 F F 0.000 -7.740 -3.042 6.398
DLI C6 C CR6 0.000 -8.878 -0.966 6.481
DLI F13 F F 0.000 -8.686 -0.896 7.805
DLI C5 C CR16 0.000 -9.560 0.056 5.820
DLI H5 H H 0.000 -9.935 0.905 6.378
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
DLI O1 n/a S1 START
DLI S1 O1 C26 .
DLI O2 S1 . .
DLI C10 S1 H101 .
DLI H103 C10 . .
DLI H102 C10 . .
DLI H101 C10 . .
DLI C26 S1 C27 .
DLI C25 C26 C24 .
DLI H25 C25 . .
DLI C24 C25 C23 .
DLI H24 C24 . .
DLI C23 C24 H23 .
DLI H23 C23 . .
DLI C27 C26 C21 .
DLI H27 C27 . .
DLI C21 C27 C19 .
DLI C19 C21 C20 .
DLI N18 C19 C17 .
DLI C17 N18 H17 .
DLI H17 C17 . .
DLI C20 C19 C14 .
DLI H20 C20 . .
DLI C14 C20 N11 .
DLI N16 C14 . .
DLI N11 C14 C12 .
DLI C8 N11 H81 .
DLI H82 C8 . .
DLI H81 C8 . .
DLI C12 N11 C9 .
DLI H121 C12 . .
DLI H122 C12 . .
DLI C9 C12 C7 .
DLI H9 C9 . .
DLI N22 C9 H221 .
DLI H222 N22 . .
DLI H221 N22 . .
DLI C7 C9 C3 .
DLI H7 C7 . .
DLI C3 C7 C2 .
DLI C4 C3 F10 .
DLI F10 C4 . .
DLI C2 C3 C1 .
DLI H2 C2 . .
DLI C1 C2 C6 .
DLI F15 C1 . .
DLI C6 C1 C5 .
DLI F13 C6 . .
DLI C5 C6 H5 .
DLI H5 C5 . END
DLI C4 C5 . ADD
DLI C7 C8 . ADD
DLI C17 N16 . ADD
DLI C21 C23 . 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
DLI F10 C4 single 1.345 0.020
DLI C4 C5 double 1.390 0.020
DLI C4 C3 single 1.487 0.020
DLI C5 C6 single 1.390 0.020
DLI H5 C5 single 1.083 0.020
DLI F13 C6 single 1.345 0.020
DLI C6 C1 double 1.487 0.020
DLI C7 C8 single 1.524 0.020
DLI C3 C7 single 1.480 0.020
DLI C7 C9 single 1.524 0.020
DLI H7 C7 single 1.099 0.020
DLI C8 N11 single 1.455 0.020
DLI H81 C8 single 1.092 0.020
DLI H82 C8 single 1.092 0.020
DLI C10 S1 single 1.662 0.020
DLI H101 C10 single 1.059 0.020
DLI H102 C10 single 1.059 0.020
DLI H103 C10 single 1.059 0.020
DLI C17 N16 double 1.337 0.020
DLI C17 N18 single 1.337 0.020
DLI H17 C17 single 1.083 0.020
DLI C14 C20 double 1.390 0.020
DLI C20 C19 single 1.390 0.020
DLI H20 C20 single 1.083 0.020
DLI C19 C21 single 1.487 0.020
DLI C21 C27 double 1.390 0.020
DLI C21 C23 single 1.390 0.020
DLI C23 C24 double 1.390 0.020
DLI C24 C25 single 1.390 0.020
DLI H24 C24 single 1.083 0.020
DLI C27 C26 single 1.390 0.020
DLI C26 S1 single 1.595 0.020
DLI C25 C26 double 1.390 0.020
DLI C1 C2 single 1.390 0.020
DLI F15 C1 single 1.345 0.020
DLI C2 C3 double 1.390 0.020
DLI H2 C2 single 1.083 0.020
DLI C9 C12 single 1.524 0.020
DLI N22 C9 single 1.450 0.020
DLI H9 C9 single 1.099 0.020
DLI N11 C14 single 1.400 0.020
DLI C12 N11 single 1.455 0.020
DLI H121 C12 single 1.092 0.020
DLI H122 C12 single 1.092 0.020
DLI N16 C14 single 1.350 0.020
DLI N18 C19 double 1.350 0.020
DLI H221 N22 single 1.010 0.020
DLI H222 N22 single 1.010 0.020
DLI H23 C23 single 1.083 0.020
DLI H25 C25 single 1.083 0.020
DLI H27 C27 single 1.083 0.020
DLI O2 S1 double 1.436 0.020
DLI S1 O1 double 1.436 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
DLI O1 S1 O2 109.500 3.000
DLI O1 S1 C10 109.500 3.000
DLI O1 S1 C26 109.500 3.000
DLI O2 S1 C10 109.500 3.000
DLI O2 S1 C26 109.500 3.000
DLI C10 S1 C26 109.500 3.000
DLI S1 C10 H103 109.500 3.000
DLI S1 C10 H102 109.500 3.000
DLI S1 C10 H101 109.500 3.000
DLI H103 C10 H102 109.470 3.000
DLI H103 C10 H101 109.470 3.000
DLI H102 C10 H101 109.470 3.000
DLI S1 C26 C25 120.000 3.000
DLI S1 C26 C27 120.000 3.000
DLI C25 C26 C27 120.000 3.000
DLI C26 C25 H25 120.000 3.000
DLI C26 C25 C24 120.000 3.000
DLI H25 C25 C24 120.000 3.000
DLI C25 C24 H24 120.000 3.000
DLI C25 C24 C23 120.000 3.000
DLI H24 C24 C23 120.000 3.000
DLI C24 C23 H23 120.000 3.000
DLI C24 C23 C21 120.000 3.000
DLI H23 C23 C21 120.000 3.000
DLI C26 C27 H27 120.000 3.000
DLI C26 C27 C21 120.000 3.000
DLI H27 C27 C21 120.000 3.000
DLI C27 C21 C19 120.000 3.000
DLI C27 C21 C23 120.000 3.000
DLI C19 C21 C23 120.000 3.000
DLI C21 C19 N18 120.000 3.000
DLI C21 C19 C20 120.000 3.000
DLI N18 C19 C20 120.000 3.000
DLI C19 N18 C17 120.000 3.000
DLI N18 C17 H17 120.000 3.000
DLI N18 C17 N16 120.000 3.000
DLI H17 C17 N16 120.000 3.000
DLI C19 C20 H20 120.000 3.000
DLI C19 C20 C14 120.000 3.000
DLI H20 C20 C14 120.000 3.000
DLI C20 C14 N16 120.000 3.000
DLI C20 C14 N11 120.000 3.000
DLI N16 C14 N11 120.000 3.000
DLI C14 N16 C17 120.000 3.000
DLI C14 N11 C8 120.000 3.000
DLI C14 N11 C12 120.000 3.000
DLI C8 N11 C12 120.000 3.000
DLI N11 C8 H82 109.470 3.000
DLI N11 C8 H81 109.470 3.000
DLI N11 C8 C7 105.000 3.000
DLI H82 C8 H81 107.900 3.000
DLI H82 C8 C7 109.470 3.000
DLI H81 C8 C7 109.470 3.000
DLI N11 C12 H121 109.470 3.000
DLI N11 C12 H122 109.470 3.000
DLI N11 C12 C9 105.000 3.000
DLI H121 C12 H122 107.900 3.000
DLI H121 C12 C9 109.470 3.000
DLI H122 C12 C9 109.470 3.000
DLI C12 C9 H9 108.340 3.000
DLI C12 C9 N22 109.470 3.000
DLI C12 C9 C7 111.000 3.000
DLI H9 C9 N22 109.470 3.000
DLI H9 C9 C7 108.340 3.000
DLI N22 C9 C7 109.470 3.000
DLI C9 N22 H222 120.000 3.000
DLI C9 N22 H221 120.000 3.000
DLI H222 N22 H221 120.000 3.000
DLI C9 C7 H7 108.340 3.000
DLI C9 C7 C3 109.470 3.000
DLI C9 C7 C8 111.000 3.000
DLI H7 C7 C3 109.470 3.000
DLI H7 C7 C8 108.340 3.000
DLI C3 C7 C8 109.470 3.000
DLI C7 C3 C4 120.000 3.000
DLI C7 C3 C2 120.000 3.000
DLI C4 C3 C2 120.000 3.000
DLI C3 C4 F10 120.000 3.000
DLI C3 C4 C5 120.000 3.000
DLI F10 C4 C5 120.000 3.000
DLI C3 C2 H2 120.000 3.000
DLI C3 C2 C1 120.000 3.000
DLI H2 C2 C1 120.000 3.000
DLI C2 C1 F15 120.000 3.000
DLI C2 C1 C6 120.000 3.000
DLI F15 C1 C6 120.000 3.000
DLI C1 C6 F13 120.000 3.000
DLI C1 C6 C5 120.000 3.000
DLI F13 C6 C5 120.000 3.000
DLI C6 C5 H5 120.000 3.000
DLI C6 C5 C4 120.000 3.000
DLI H5 C5 C4 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
DLI var_1 O1 S1 C10 H101 -172.370 20.000 1
DLI var_2 O1 S1 C26 C27 156.094 20.000 1
DLI CONST_1 S1 C26 C25 C24 180.000 0.000 0
DLI CONST_2 C26 C25 C24 C23 0.000 0.000 0
DLI CONST_3 C25 C24 C23 C21 0.000 0.000 0
DLI CONST_4 S1 C26 C27 C21 180.000 0.000 0
DLI CONST_5 C26 C27 C21 C19 180.000 0.000 0
DLI CONST_6 C27 C21 C23 C24 0.000 0.000 0
DLI CONST_7 C27 C21 C19 C20 0.000 0.000 0
DLI CONST_8 C21 C19 N18 C17 180.000 0.000 0
DLI CONST_9 C19 N18 C17 N16 0.000 0.000 0
DLI CONST_10 N18 C17 N16 C14 0.000 0.000 0
DLI CONST_11 C21 C19 C20 C14 180.000 0.000 0
DLI CONST_12 C19 C20 C14 N11 180.000 0.000 0
DLI CONST_13 C20 C14 N16 C17 0.000 0.000 0
DLI var_3 C20 C14 N11 C12 178.910 20.000 1
DLI var_4 C14 N11 C8 C7 180.000 20.000 1
DLI var_5 C14 N11 C12 C9 180.000 20.000 1
DLI var_6 N11 C12 C9 C7 30.000 20.000 3
DLI var_7 C12 C9 N22 H221 -68.428 20.000 1
DLI var_8 C12 C9 C7 C3 -150.000 20.000 3
DLI var_9 C9 C7 C8 N11 30.000 20.000 3
DLI var_10 C9 C7 C3 C2 57.610 20.000 1
DLI CONST_14 C7 C3 C4 F10 0.000 0.000 0
DLI CONST_15 C3 C4 C5 C6 0.000 0.000 0
DLI CONST_16 C7 C3 C2 C1 180.000 0.000 0
DLI CONST_17 C3 C2 C1 C6 0.000 0.000 0
DLI CONST_18 C2 C1 C6 C5 0.000 0.000 0
DLI CONST_19 C1 C6 C5 C4 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
DLI chir_01 C7 C8 C3 C9 positiv
DLI chir_02 C9 C7 C12 N22 positiv
DLI chir_03 S1 C10 C26 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
DLI plan-1 C4 0.020
DLI plan-1 C5 0.020
DLI plan-1 C3 0.020
DLI plan-1 F10 0.020
DLI plan-1 C6 0.020
DLI plan-1 C1 0.020
DLI plan-1 C2 0.020
DLI plan-1 H5 0.020
DLI plan-1 F13 0.020
DLI plan-1 F15 0.020
DLI plan-1 H2 0.020
DLI plan-1 C7 0.020
DLI plan-2 C17 0.020
DLI plan-2 N16 0.020
DLI plan-2 N18 0.020
DLI plan-2 H17 0.020
DLI plan-2 C20 0.020
DLI plan-2 C14 0.020
DLI plan-2 C19 0.020
DLI plan-2 H20 0.020
DLI plan-2 N11 0.020
DLI plan-2 C21 0.020
DLI plan-3 C21 0.020
DLI plan-3 C19 0.020
DLI plan-3 C23 0.020
DLI plan-3 C27 0.020
DLI plan-3 C24 0.020
DLI plan-3 C26 0.020
DLI plan-3 C25 0.020
DLI plan-3 H24 0.020
DLI plan-3 S1 0.020
DLI plan-3 H23 0.020
DLI plan-3 H25 0.020
DLI plan-3 H27 0.020
DLI plan-4 N11 0.020
DLI plan-4 C8 0.020
DLI plan-4 C12 0.020
DLI plan-4 C14 0.020
DLI plan-5 N22 0.020
DLI plan-5 C9 0.020
DLI plan-5 H221 0.020
DLI plan-5 H222 0.020
# ------------------------------------------------------
|
