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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
D92 D92 'N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-C' non-polymer 58 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D92
#
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
D92 O31 O O 0.000 0.000 0.000 0.000
D92 C20 C C 0.000 -0.313 0.177 -1.175
D92 C21 C CR5 0.000 0.685 0.646 -2.109
D92 N22 N NRD5 0.000 0.429 0.880 -3.379
D92 C23 C CR5 0.000 1.591 1.309 -3.984
D92 C29 C CH2 0.000 1.650 1.687 -5.420
D92 H291 H H 0.000 1.136 2.642 -5.555
D92 H292 H H 0.000 1.146 0.918 -6.009
D92 C28 C CH2 0.000 3.119 1.818 -5.888
D92 H281 H H 0.000 3.099 2.367 -6.832
D92 H282 H H 0.000 3.483 0.804 -6.065
D92 N27 N NT 0.000 4.017 2.507 -4.933
D92 C30 C CH3 0.000 3.690 3.927 -4.799
D92 H303 H H 0.000 4.439 4.408 -4.227
D92 H302 H H 0.000 3.640 4.368 -5.760
D92 H301 H H 0.000 2.755 4.028 -4.314
D92 C26 C CH2 0.000 4.055 1.821 -3.619
D92 H262 H H 0.000 4.487 2.510 -2.890
D92 H261 H H 0.000 4.698 0.943 -3.714
D92 C24 C CR5 0.000 2.697 1.399 -3.164
D92 S25 S S2 0.000 2.300 0.925 -1.582
D92 N8 N NH1 0.000 -1.582 -0.017 -1.696
D92 HN8 H H 0.000 -1.736 0.157 -2.679
D92 C2 C CH1 0.000 -2.708 -0.465 -0.873
D92 H2 H H 0.000 -2.299 -1.091 -0.067
D92 C3 C CH2 0.000 -3.658 -1.344 -1.701
D92 H31 H H 0.000 -3.100 -2.209 -2.065
D92 H32 H H 0.000 -4.016 -0.760 -2.551
D92 C4 C CH2 0.000 -4.848 -1.817 -0.868
D92 H41 H H 0.000 -4.474 -2.494 -0.097
D92 H42 H H 0.000 -5.529 -2.358 -1.528
D92 C5 C CH2 0.000 -5.587 -0.656 -0.212
D92 H51 H H 0.000 -6.357 -1.067 0.445
D92 H52 H H 0.000 -6.060 -0.062 -0.997
D92 C6 C CH2 0.000 -4.641 0.230 0.601
D92 H62 H H 0.000 -4.292 -0.357 1.453
D92 H61 H H 0.000 -5.218 1.085 0.960
D92 C1 C CH1 0.000 -3.434 0.728 -0.210
D92 H1 H H 0.000 -2.732 1.206 0.487
D92 N7 N NH1 0.000 -3.874 1.742 -1.174
D92 HN7 H H 0.000 -4.123 1.449 -2.108
D92 C9 C C 0.000 -3.960 3.087 -0.851
D92 O19 O O 0.000 -3.685 3.565 0.246
D92 C10 C CR5 0.000 -4.447 3.984 -1.931
D92 N11 N NR15 0.000 -4.575 5.304 -1.745
D92 HN11 H H 0.000 -4.359 5.820 -0.868
D92 C14 C CR15 0.000 -4.806 3.618 -3.170
D92 H14 H H 0.000 -4.800 2.617 -3.583
D92 C13 C CR56 0.000 -5.198 4.815 -3.831
D92 C15 C CR16 0.000 -5.670 5.114 -5.124
D92 H15 H H 0.000 -5.799 4.326 -5.856
D92 C16 C CR6 0.000 -5.969 6.442 -5.452
D92 CL1 CL CL 0.000 -6.547 6.816 -7.032
D92 C12 C CR56 0.000 -5.043 5.859 -2.915
D92 C18 C CR16 0.000 -5.339 7.190 -3.228
D92 H18 H H 0.000 -5.211 7.980 -2.499
D92 C17 C CR16 0.000 -5.806 7.461 -4.518
D92 H17 H H 0.000 -6.044 8.481 -4.795
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
D92 O31 n/a C20 START
D92 C20 O31 N8 .
D92 C21 C20 N22 .
D92 N22 C21 C23 .
D92 C23 N22 C24 .
D92 C29 C23 C28 .
D92 H291 C29 . .
D92 H292 C29 . .
D92 C28 C29 N27 .
D92 H281 C28 . .
D92 H282 C28 . .
D92 N27 C28 C26 .
D92 C30 N27 H301 .
D92 H303 C30 . .
D92 H302 C30 . .
D92 H301 C30 . .
D92 C26 N27 H261 .
D92 H262 C26 . .
D92 H261 C26 . .
D92 C24 C23 S25 .
D92 S25 C24 . .
D92 N8 C20 C2 .
D92 HN8 N8 . .
D92 C2 N8 C1 .
D92 H2 C2 . .
D92 C3 C2 C4 .
D92 H31 C3 . .
D92 H32 C3 . .
D92 C4 C3 C5 .
D92 H41 C4 . .
D92 H42 C4 . .
D92 C5 C4 C6 .
D92 H51 C5 . .
D92 H52 C5 . .
D92 C6 C5 H61 .
D92 H62 C6 . .
D92 H61 C6 . .
D92 C1 C2 N7 .
D92 H1 C1 . .
D92 N7 C1 C9 .
D92 HN7 N7 . .
D92 C9 N7 C10 .
D92 O19 C9 . .
D92 C10 C9 C14 .
D92 N11 C10 HN11 .
D92 HN11 N11 . .
D92 C14 C10 C13 .
D92 H14 C14 . .
D92 C13 C14 C12 .
D92 C15 C13 C16 .
D92 H15 C15 . .
D92 C16 C15 CL1 .
D92 CL1 C16 . .
D92 C12 C13 C18 .
D92 C18 C12 C17 .
D92 H18 C18 . .
D92 C17 C18 H17 .
D92 H17 C17 . END
D92 C16 C17 . ADD
D92 C12 N11 . ADD
D92 C1 C6 . ADD
D92 C21 S25 . ADD
D92 C24 C26 . 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
D92 CL1 C16 single 1.795 0.020
D92 C16 C15 double 1.390 0.020
D92 C16 C17 single 1.390 0.020
D92 C17 C18 double 1.390 0.020
D92 H17 C17 single 1.083 0.020
D92 C18 C12 single 1.390 0.020
D92 H18 C18 single 1.083 0.020
D92 C12 C13 double 1.490 0.020
D92 C12 N11 single 1.340 0.020
D92 N11 C10 single 1.340 0.020
D92 HN11 N11 single 1.040 0.020
D92 C15 C13 single 1.390 0.020
D92 H15 C15 single 1.083 0.020
D92 C13 C14 single 1.440 0.020
D92 C14 C10 double 1.387 0.020
D92 H14 C14 single 1.083 0.020
D92 C10 C9 single 1.490 0.020
D92 C9 N7 single 1.330 0.020
D92 O19 C9 double 1.220 0.020
D92 N7 C1 single 1.450 0.020
D92 HN7 N7 single 1.010 0.020
D92 C1 C6 single 1.524 0.020
D92 C1 C2 single 1.524 0.020
D92 H1 C1 single 1.099 0.020
D92 C6 C5 single 1.524 0.020
D92 H61 C6 single 1.092 0.020
D92 H62 C6 single 1.092 0.020
D92 C5 C4 single 1.524 0.020
D92 H51 C5 single 1.092 0.020
D92 H52 C5 single 1.092 0.020
D92 C4 C3 single 1.524 0.020
D92 H41 C4 single 1.092 0.020
D92 H42 C4 single 1.092 0.020
D92 C3 C2 single 1.524 0.020
D92 H31 C3 single 1.092 0.020
D92 H32 C3 single 1.092 0.020
D92 C2 N8 single 1.450 0.020
D92 H2 C2 single 1.099 0.020
D92 N8 C20 single 1.330 0.020
D92 HN8 N8 single 1.010 0.020
D92 C21 C20 single 1.490 0.020
D92 C20 O31 double 1.220 0.020
D92 N22 C21 double 1.350 0.020
D92 C21 S25 single 1.745 0.020
D92 S25 C24 single 1.745 0.020
D92 C24 C26 single 1.510 0.020
D92 C24 C23 double 1.490 0.020
D92 C26 N27 single 1.469 0.020
D92 H261 C26 single 1.092 0.020
D92 H262 C26 single 1.092 0.020
D92 C30 N27 single 1.469 0.020
D92 N27 C28 single 1.469 0.020
D92 H301 C30 single 1.059 0.020
D92 H302 C30 single 1.059 0.020
D92 H303 C30 single 1.059 0.020
D92 C28 C29 single 1.524 0.020
D92 H281 C28 single 1.092 0.020
D92 H282 C28 single 1.092 0.020
D92 C29 C23 single 1.510 0.020
D92 H291 C29 single 1.092 0.020
D92 H292 C29 single 1.092 0.020
D92 C23 N22 single 1.350 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
D92 O31 C20 C21 120.500 3.000
D92 O31 C20 N8 123.000 3.000
D92 C21 C20 N8 120.000 3.000
D92 C20 C21 N22 126.000 3.000
D92 C20 C21 S25 108.000 3.000
D92 N22 C21 S25 108.000 3.000
D92 C21 N22 C23 108.000 3.000
D92 N22 C23 C29 126.000 3.000
D92 N22 C23 C24 108.000 3.000
D92 C29 C23 C24 126.000 3.000
D92 C23 C29 H291 109.470 3.000
D92 C23 C29 H292 109.470 3.000
D92 C23 C29 C28 109.470 3.000
D92 H291 C29 H292 107.900 3.000
D92 H291 C29 C28 109.470 3.000
D92 H292 C29 C28 109.470 3.000
D92 C29 C28 H281 109.470 3.000
D92 C29 C28 H282 109.470 3.000
D92 C29 C28 N27 109.470 3.000
D92 H281 C28 H282 107.900 3.000
D92 H281 C28 N27 109.470 3.000
D92 H282 C28 N27 109.470 3.000
D92 C28 N27 C30 109.470 3.000
D92 C28 N27 C26 109.470 3.000
D92 C30 N27 C26 109.470 3.000
D92 N27 C30 H303 109.470 3.000
D92 N27 C30 H302 109.470 3.000
D92 N27 C30 H301 109.470 3.000
D92 H303 C30 H302 109.470 3.000
D92 H303 C30 H301 109.470 3.000
D92 H302 C30 H301 109.470 3.000
D92 N27 C26 H262 109.470 3.000
D92 N27 C26 H261 109.470 3.000
D92 N27 C26 C24 109.500 3.000
D92 H262 C26 H261 107.900 3.000
D92 H262 C26 C24 109.470 3.000
D92 H261 C26 C24 109.470 3.000
D92 C23 C24 S25 108.000 3.000
D92 C23 C24 C26 126.000 3.000
D92 S25 C24 C26 108.000 3.000
D92 C24 S25 C21 88.809 3.000
D92 C20 N8 HN8 120.000 3.000
D92 C20 N8 C2 121.500 3.000
D92 HN8 N8 C2 118.500 3.000
D92 N8 C2 H2 108.550 3.000
D92 N8 C2 C3 110.000 3.000
D92 N8 C2 C1 110.000 3.000
D92 H2 C2 C3 108.340 3.000
D92 H2 C2 C1 108.340 3.000
D92 C3 C2 C1 111.000 3.000
D92 C2 C3 H31 109.470 3.000
D92 C2 C3 H32 109.470 3.000
D92 C2 C3 C4 111.000 3.000
D92 H31 C3 H32 107.900 3.000
D92 H31 C3 C4 109.470 3.000
D92 H32 C3 C4 109.470 3.000
D92 C3 C4 H41 109.470 3.000
D92 C3 C4 H42 109.470 3.000
D92 C3 C4 C5 111.000 3.000
D92 H41 C4 H42 107.900 3.000
D92 H41 C4 C5 109.470 3.000
D92 H42 C4 C5 109.470 3.000
D92 C4 C5 H51 109.470 3.000
D92 C4 C5 H52 109.470 3.000
D92 C4 C5 C6 111.000 3.000
D92 H51 C5 H52 107.900 3.000
D92 H51 C5 C6 109.470 3.000
D92 H52 C5 C6 109.470 3.000
D92 C5 C6 H62 109.470 3.000
D92 C5 C6 H61 109.470 3.000
D92 C5 C6 C1 111.000 3.000
D92 H62 C6 H61 107.900 3.000
D92 H62 C6 C1 109.470 3.000
D92 H61 C6 C1 109.470 3.000
D92 C2 C1 H1 108.340 3.000
D92 C2 C1 N7 110.000 3.000
D92 C2 C1 C6 111.000 3.000
D92 H1 C1 N7 108.550 3.000
D92 H1 C1 C6 108.340 3.000
D92 N7 C1 C6 110.000 3.000
D92 C1 N7 HN7 118.500 3.000
D92 C1 N7 C9 121.500 3.000
D92 HN7 N7 C9 120.000 3.000
D92 N7 C9 O19 123.000 3.000
D92 N7 C9 C10 120.000 3.000
D92 O19 C9 C10 120.500 3.000
D92 C9 C10 N11 126.000 3.000
D92 C9 C10 C14 126.000 3.000
D92 N11 C10 C14 108.000 3.000
D92 C10 N11 HN11 126.000 3.000
D92 C10 N11 C12 108.000 3.000
D92 HN11 N11 C12 126.000 3.000
D92 C10 C14 H14 126.000 3.000
D92 C10 C14 C13 108.000 3.000
D92 H14 C14 C13 108.000 3.000
D92 C14 C13 C15 126.000 3.000
D92 C14 C13 C12 120.000 3.000
D92 C15 C13 C12 120.000 3.000
D92 C13 C15 H15 120.000 3.000
D92 C13 C15 C16 120.000 3.000
D92 H15 C15 C16 120.000 3.000
D92 C15 C16 CL1 120.000 3.000
D92 C15 C16 C17 120.000 3.000
D92 CL1 C16 C17 120.000 3.000
D92 C13 C12 C18 120.000 3.000
D92 C13 C12 N11 108.000 3.000
D92 C18 C12 N11 132.000 3.000
D92 C12 C18 H18 120.000 3.000
D92 C12 C18 C17 120.000 3.000
D92 H18 C18 C17 120.000 3.000
D92 C18 C17 H17 120.000 3.000
D92 C18 C17 C16 120.000 3.000
D92 H17 C17 C16 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
D92 var_1 O31 C20 C21 N22 -178.920 20.000 1
D92 CONST_1 C20 C21 S25 C24 180.000 0.000 0
D92 CONST_2 C20 C21 N22 C23 180.000 0.000 0
D92 CONST_3 C21 N22 C23 C24 0.000 0.000 0
D92 var_2 N22 C23 C29 C28 180.000 20.000 2
D92 var_3 C23 C29 C28 N27 -30.000 20.000 3
D92 var_4 C29 C28 N27 C26 60.000 20.000 1
D92 var_5 C28 N27 C30 H301 68.504 20.000 1
D92 var_6 C28 N27 C26 C24 -30.000 20.000 1
D92 CONST_4 N22 C23 C24 S25 0.000 0.000 0
D92 var_7 C23 C24 C26 N27 30.000 20.000 2
D92 CONST_5 C23 C24 S25 C21 0.000 0.000 0
D92 CONST_6 O31 C20 N8 C2 0.000 0.000 0
D92 var_8 C20 N8 C2 C1 87.494 20.000 3
D92 var_9 N8 C2 C3 C4 180.000 20.000 3
D92 var_10 C2 C3 C4 C5 60.000 20.000 3
D92 var_11 C3 C4 C5 C6 -60.000 20.000 3
D92 var_12 C4 C5 C6 C1 60.000 20.000 3
D92 var_13 N8 C2 C1 N7 60.000 20.000 3
D92 var_14 C2 C1 C6 C5 -60.000 20.000 3
D92 var_15 C2 C1 N7 C9 -149.304 20.000 3
D92 CONST_7 C1 N7 C9 C10 180.000 0.000 0
D92 var_16 N7 C9 C10 C14 0.048 20.000 1
D92 CONST_8 C9 C10 N11 C12 180.000 0.000 0
D92 CONST_9 C9 C10 C14 C13 180.000 0.000 0
D92 CONST_10 C10 C14 C13 C12 0.000 0.000 0
D92 CONST_11 C14 C13 C15 C16 180.000 0.000 0
D92 CONST_12 C13 C15 C16 CL1 180.000 0.000 0
D92 CONST_13 C15 C16 C17 C18 0.000 0.000 0
D92 CONST_14 C14 C13 C12 C18 180.000 0.000 0
D92 CONST_15 C13 C12 N11 C10 0.000 0.000 0
D92 CONST_16 C13 C12 C18 C17 0.000 0.000 0
D92 CONST_17 C12 C18 C17 C16 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
D92 chir_01 C1 N7 C6 C2 negativ
D92 chir_02 C2 C1 C3 N8 negativ
D92 chir_03 N27 C26 C30 C28 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
D92 plan-1 C16 0.020
D92 plan-1 CL1 0.020
D92 plan-1 C17 0.020
D92 plan-1 C15 0.020
D92 plan-1 C18 0.020
D92 plan-1 H17 0.020
D92 plan-1 C12 0.020
D92 plan-1 H18 0.020
D92 plan-1 N11 0.020
D92 plan-1 C13 0.020
D92 plan-1 C14 0.020
D92 plan-1 C10 0.020
D92 plan-1 HN11 0.020
D92 plan-1 H15 0.020
D92 plan-1 H14 0.020
D92 plan-1 C9 0.020
D92 plan-2 C9 0.020
D92 plan-2 C10 0.020
D92 plan-2 O19 0.020
D92 plan-2 N7 0.020
D92 plan-2 HN7 0.020
D92 plan-3 N7 0.020
D92 plan-3 C9 0.020
D92 plan-3 C1 0.020
D92 plan-3 HN7 0.020
D92 plan-4 N8 0.020
D92 plan-4 C2 0.020
D92 plan-4 C20 0.020
D92 plan-4 HN8 0.020
D92 plan-5 C20 0.020
D92 plan-5 N8 0.020
D92 plan-5 O31 0.020
D92 plan-5 C21 0.020
D92 plan-5 HN8 0.020
D92 plan-6 C21 0.020
D92 plan-6 C20 0.020
D92 plan-6 S25 0.020
D92 plan-6 N22 0.020
D92 plan-6 C24 0.020
D92 plan-6 C23 0.020
D92 plan-6 C26 0.020
D92 plan-6 C29 0.020
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