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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
D01 D01 '"2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULF' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D01
#
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
D01 O4 O O -1.000 0.000 0.000 0.000
D01 N4 N NR6 1.000 -0.591 -0.287 -1.255
D01 C14 C CR56 0.000 -1.823 -0.846 -1.281
D01 C13 C CR15 0.000 -2.640 -1.188 -0.190
D01 H13 H H 0.000 -2.296 -1.012 0.822
D01 C18 C CR16 0.000 0.076 -0.006 -2.343
D01 H18 H H 0.000 1.060 0.438 -2.252
D01 C17 C CR16 0.000 -0.430 -0.256 -3.612
D01 H17 H H 0.000 0.146 -0.012 -4.496
D01 C16 C CR16 0.000 -1.690 -0.823 -3.720
D01 H16 H H 0.000 -2.124 -1.035 -4.689
D01 C15 C CR56 0.000 -2.373 -1.110 -2.556
D01 S2 S S2 0.000 -3.959 -1.815 -2.185
D01 C12 C CR5 0.000 -3.863 -1.741 -0.405
D01 C11 C C 0.000 -4.862 -2.172 0.586
D01 O3 O O 0.000 -4.526 -2.387 1.735
D01 N3 N N 0.000 -6.150 -2.328 0.220
D01 C10 C CH2 0.000 -7.126 -2.912 1.150
D01 H101 H H 0.000 -6.657 -3.082 2.122
D01 H102 H H 0.000 -7.494 -3.861 0.754
D01 C9 C CH2 0.000 -8.297 -1.935 1.310
D01 H92 H H 0.000 -7.972 -1.057 1.873
D01 H91 H H 0.000 -9.117 -2.422 1.841
D01 C19 C CH2 0.000 -6.605 -1.910 -1.114
D01 H191 H H 0.000 -6.930 -2.784 -1.683
D01 H192 H H 0.000 -5.788 -1.416 -1.644
D01 C20 C CH2 0.000 -7.775 -0.938 -0.955
D01 H201 H H 0.000 -8.249 -0.769 -1.924
D01 H202 H H 0.000 -7.415 0.013 -0.557
D01 N2 N N 0.000 -8.751 -1.523 -0.026
D01 S1 S ST 0.000 -10.333 -1.714 -0.475
D01 O1 O OS 0.000 -10.852 -2.735 0.365
D01 O2 O OS 0.000 -10.330 -1.740 -1.896
D01 C8 C CR5 0.000 -11.190 -0.241 -0.025
D01 N1 N NR15 0.000 -11.340 0.856 -0.827
D01 HN1 H H 0.000 -10.965 0.946 -1.793
D01 C7 C CR15 0.000 -11.797 -0.034 1.155
D01 H7 H H 0.000 -11.848 -0.728 1.984
D01 C6 C CR56 0.000 -12.377 1.311 1.106
D01 C1 C CR56 0.000 -12.063 1.824 -0.165
D01 C5 C CR16 0.000 -13.114 2.081 2.007
D01 H5 H H 0.000 -13.358 1.689 2.987
D01 C4 C CR6 0.000 -13.528 3.344 1.644
D01 CL1 CL CL 0.000 -14.444 4.307 2.760
D01 C3 C CR16 0.000 -13.217 3.850 0.388
D01 H3 H H 0.000 -13.548 4.844 0.114
D01 C2 C CR16 0.000 -12.491 3.102 -0.512
D01 H2 H H 0.000 -12.255 3.507 -1.488
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
D01 O4 n/a N4 START
D01 N4 O4 C18 .
D01 C14 N4 C13 .
D01 C13 C14 H13 .
D01 H13 C13 . .
D01 C18 N4 C17 .
D01 H18 C18 . .
D01 C17 C18 C16 .
D01 H17 C17 . .
D01 C16 C17 C15 .
D01 H16 C16 . .
D01 C15 C16 S2 .
D01 S2 C15 C12 .
D01 C12 S2 C11 .
D01 C11 C12 N3 .
D01 O3 C11 . .
D01 N3 C11 C19 .
D01 C10 N3 C9 .
D01 H101 C10 . .
D01 H102 C10 . .
D01 C9 C10 H91 .
D01 H92 C9 . .
D01 H91 C9 . .
D01 C19 N3 C20 .
D01 H191 C19 . .
D01 H192 C19 . .
D01 C20 C19 N2 .
D01 H201 C20 . .
D01 H202 C20 . .
D01 N2 C20 S1 .
D01 S1 N2 C8 .
D01 O1 S1 . .
D01 O2 S1 . .
D01 C8 S1 C7 .
D01 N1 C8 HN1 .
D01 HN1 N1 . .
D01 C7 C8 C6 .
D01 H7 C7 . .
D01 C6 C7 C5 .
D01 C1 C6 . .
D01 C5 C6 C4 .
D01 H5 C5 . .
D01 C4 C5 C3 .
D01 CL1 C4 . .
D01 C3 C4 C2 .
D01 H3 C3 . .
D01 C2 C3 H2 .
D01 H2 C2 . END
D01 N1 C1 . ADD
D01 C1 C2 . ADD
D01 N2 C9 . ADD
D01 C12 C13 . ADD
D01 C14 C15 . 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
D01 N1 C1 single 1.340 0.020
D01 N1 C8 single 1.340 0.020
D01 HN1 N1 single 1.040 0.020
D01 C1 C2 double 1.390 0.020
D01 C1 C6 single 1.490 0.020
D01 C2 C3 single 1.390 0.020
D01 H2 C2 single 1.083 0.020
D01 C3 C4 double 1.390 0.020
D01 H3 C3 single 1.083 0.020
D01 CL1 C4 single 1.795 0.020
D01 C4 C5 single 1.390 0.020
D01 C5 C6 double 1.390 0.020
D01 H5 C5 single 1.083 0.020
D01 C6 C7 single 1.440 0.020
D01 C7 C8 double 1.387 0.020
D01 H7 C7 single 1.083 0.020
D01 C8 S1 single 1.645 0.020
D01 O1 S1 double 1.436 0.020
D01 O2 S1 double 1.436 0.020
D01 S1 N2 single 1.520 0.020
D01 N2 C9 single 1.455 0.020
D01 N2 C20 single 1.455 0.020
D01 C9 C10 single 1.524 0.020
D01 H91 C9 single 1.092 0.020
D01 H92 C9 single 1.092 0.020
D01 C10 N3 single 1.455 0.020
D01 H101 C10 single 1.092 0.020
D01 H102 C10 single 1.092 0.020
D01 N3 C11 single 1.330 0.020
D01 C19 N3 single 1.455 0.020
D01 O3 C11 double 1.220 0.020
D01 C11 C12 single 1.490 0.020
D01 C12 C13 double 1.387 0.020
D01 C12 S2 single 1.745 0.020
D01 C13 C14 single 1.440 0.020
D01 H13 C13 single 1.083 0.020
D01 C14 C15 double 1.490 0.020
D01 C14 N4 single 1.337 0.020
D01 S2 C15 single 1.695 0.020
D01 C15 C16 single 1.390 0.020
D01 C16 C17 double 1.390 0.020
D01 H16 C16 single 1.083 0.020
D01 C17 C18 single 1.390 0.020
D01 H17 C17 single 1.083 0.020
D01 C18 N4 double 1.337 0.020
D01 H18 C18 single 1.083 0.020
D01 N4 O4 single 1.240 0.020
D01 C20 C19 single 1.524 0.020
D01 H191 C19 single 1.092 0.020
D01 H192 C19 single 1.092 0.020
D01 H201 C20 single 1.092 0.020
D01 H202 C20 single 1.092 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
D01 O4 N4 C14 120.000 3.000
D01 O4 N4 C18 120.000 3.000
D01 C14 N4 C18 120.000 3.000
D01 N4 C14 C13 120.000 3.000
D01 N4 C14 C15 120.000 3.000
D01 C13 C14 C15 120.000 3.000
D01 C14 C13 H13 108.000 3.000
D01 C14 C13 C12 108.000 3.000
D01 H13 C13 C12 126.000 3.000
D01 N4 C18 H18 120.000 3.000
D01 N4 C18 C17 120.000 3.000
D01 H18 C18 C17 120.000 3.000
D01 C18 C17 H17 120.000 3.000
D01 C18 C17 C16 120.000 3.000
D01 H17 C17 C16 120.000 3.000
D01 C17 C16 H16 120.000 3.000
D01 C17 C16 C15 120.000 3.000
D01 H16 C16 C15 120.000 3.000
D01 C16 C15 S2 120.000 3.000
D01 C16 C15 C14 120.000 3.000
D01 S2 C15 C14 120.000 3.000
D01 C15 S2 C12 98.278 3.000
D01 S2 C12 C11 108.000 3.000
D01 S2 C12 C13 108.000 3.000
D01 C11 C12 C13 126.000 3.000
D01 C12 C11 O3 120.500 3.000
D01 C12 C11 N3 120.000 3.000
D01 O3 C11 N3 123.000 3.000
D01 C11 N3 C10 127.000 3.000
D01 C11 N3 C19 127.000 3.000
D01 C10 N3 C19 120.000 3.000
D01 N3 C10 H101 109.470 3.000
D01 N3 C10 H102 109.470 3.000
D01 N3 C10 C9 105.000 3.000
D01 H101 C10 H102 107.900 3.000
D01 H101 C10 C9 109.470 3.000
D01 H102 C10 C9 109.470 3.000
D01 C10 C9 H92 109.470 3.000
D01 C10 C9 H91 109.470 3.000
D01 C10 C9 N2 105.000 3.000
D01 H92 C9 H91 107.900 3.000
D01 H92 C9 N2 109.470 3.000
D01 H91 C9 N2 109.470 3.000
D01 N3 C19 H191 109.470 3.000
D01 N3 C19 H192 109.470 3.000
D01 N3 C19 C20 105.000 3.000
D01 H191 C19 H192 107.900 3.000
D01 H191 C19 C20 109.470 3.000
D01 H192 C19 C20 109.470 3.000
D01 C19 C20 H201 109.470 3.000
D01 C19 C20 H202 109.470 3.000
D01 C19 C20 N2 105.000 3.000
D01 H201 C20 H202 107.900 3.000
D01 H201 C20 N2 109.470 3.000
D01 H202 C20 N2 109.470 3.000
D01 C20 N2 S1 120.000 3.000
D01 C20 N2 C9 120.000 3.000
D01 S1 N2 C9 120.000 3.000
D01 N2 S1 O1 109.500 3.000
D01 N2 S1 O2 109.500 3.000
D01 N2 S1 C8 109.500 3.000
D01 O1 S1 O2 109.500 3.000
D01 O1 S1 C8 109.500 3.000
D01 O2 S1 C8 109.500 3.000
D01 S1 C8 N1 108.000 3.000
D01 S1 C8 C7 108.000 3.000
D01 N1 C8 C7 108.000 3.000
D01 C8 N1 HN1 126.000 3.000
D01 C8 N1 C1 108.000 3.000
D01 HN1 N1 C1 126.000 3.000
D01 C8 C7 H7 126.000 3.000
D01 C8 C7 C6 108.000 3.000
D01 H7 C7 C6 108.000 3.000
D01 C7 C6 C1 120.000 3.000
D01 C7 C6 C5 126.000 3.000
D01 C1 C6 C5 120.000 3.000
D01 C6 C1 N1 108.000 3.000
D01 C6 C1 C2 120.000 3.000
D01 N1 C1 C2 132.000 3.000
D01 C6 C5 H5 120.000 3.000
D01 C6 C5 C4 120.000 3.000
D01 H5 C5 C4 120.000 3.000
D01 C5 C4 CL1 120.000 3.000
D01 C5 C4 C3 120.000 3.000
D01 CL1 C4 C3 120.000 3.000
D01 C4 C3 H3 120.000 3.000
D01 C4 C3 C2 120.000 3.000
D01 H3 C3 C2 120.000 3.000
D01 C3 C2 H2 120.000 3.000
D01 C3 C2 C1 120.000 3.000
D01 H2 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
D01 CONST_1 O4 N4 C14 C13 0.000 0.000 0
D01 CONST_2 N4 C14 C15 C16 0.000 0.000 0
D01 CONST_3 N4 C14 C13 C12 180.000 0.000 0
D01 CONST_4 O4 N4 C18 C17 180.000 0.000 0
D01 CONST_5 N4 C18 C17 C16 0.000 0.000 0
D01 CONST_6 C18 C17 C16 C15 0.000 0.000 0
D01 CONST_7 C17 C16 C15 S2 180.000 0.000 0
D01 CONST_8 C16 C15 S2 C12 180.000 0.000 0
D01 CONST_9 C15 S2 C12 C11 180.000 0.000 0
D01 CONST_10 S2 C12 C13 C14 0.000 0.000 0
D01 var_1 S2 C12 C11 N3 -19.528 20.000 1
D01 CONST_11 C12 C11 N3 C19 0.000 0.000 0
D01 var_2 C11 N3 C10 C9 120.000 20.000 1
D01 var_3 N3 C10 C9 N2 60.000 20.000 3
D01 var_4 C11 N3 C19 C20 -120.000 20.000 1
D01 var_5 N3 C19 C20 N2 -60.000 20.000 3
D01 var_6 C19 C20 N2 S1 -120.000 20.000 1
D01 var_7 C20 N2 C9 C10 -60.000 20.000 1
D01 var_8 C20 N2 S1 C8 -89.955 20.000 1
D01 var_9 N2 S1 C8 C7 -90.348 20.000 1
D01 CONST_12 S1 C8 N1 C1 180.000 0.000 0
D01 CONST_13 C8 N1 C1 C6 0.000 0.000 0
D01 CONST_14 S1 C8 C7 C6 180.000 0.000 0
D01 CONST_15 C8 C7 C6 C5 180.000 0.000 0
D01 CONST_16 C7 C6 C1 N1 0.000 0.000 0
D01 CONST_17 C6 C1 C2 C3 0.000 0.000 0
D01 CONST_18 C7 C6 C5 C4 180.000 0.000 0
D01 CONST_19 C6 C5 C4 C3 0.000 0.000 0
D01 CONST_20 C5 C4 C3 C2 0.000 0.000 0
D01 CONST_21 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
D01 chir_01 S1 C8 O1 O2 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
D01 plan-1 N1 0.020
D01 plan-1 C1 0.020
D01 plan-1 C8 0.020
D01 plan-1 HN1 0.020
D01 plan-1 C7 0.020
D01 plan-1 C2 0.020
D01 plan-1 C6 0.020
D01 plan-1 C3 0.020
D01 plan-1 C4 0.020
D01 plan-1 C5 0.020
D01 plan-1 H2 0.020
D01 plan-1 H3 0.020
D01 plan-1 CL1 0.020
D01 plan-1 H5 0.020
D01 plan-1 H7 0.020
D01 plan-1 S1 0.020
D01 plan-2 N2 0.020
D01 plan-2 S1 0.020
D01 plan-2 C9 0.020
D01 plan-2 C20 0.020
D01 plan-3 N3 0.020
D01 plan-3 C10 0.020
D01 plan-3 C11 0.020
D01 plan-3 C19 0.020
D01 plan-4 C11 0.020
D01 plan-4 N3 0.020
D01 plan-4 O3 0.020
D01 plan-4 C12 0.020
D01 plan-5 C12 0.020
D01 plan-5 C11 0.020
D01 plan-5 C13 0.020
D01 plan-5 S2 0.020
D01 plan-5 C14 0.020
D01 plan-5 H13 0.020
D01 plan-5 C15 0.020
D01 plan-5 N4 0.020
D01 plan-5 C16 0.020
D01 plan-5 C17 0.020
D01 plan-5 C18 0.020
D01 plan-5 H16 0.020
D01 plan-5 H17 0.020
D01 plan-5 H18 0.020
D01 plan-5 O4 0.020
# ------------------------------------------------------
|
