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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
288 288 '"5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACI' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_288
#
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
288 O13 O O 0.000 0.000 0.000 0.000
288 C10 C C 0.000 -1.055 -0.290 0.530
288 C7 C CR5 0.000 -1.223 -0.110 1.980
288 C3 C CR15 0.000 -0.274 0.364 2.830
288 H3 H H 0.000 0.729 0.672 2.560
288 N5 N NR15 0.000 -2.367 -0.402 2.696
288 HN5 H H 0.000 -3.249 -0.784 2.298
288 C2 C CR56 0.000 -2.149 -0.105 4.021
288 C6 C CR16 0.000 -2.941 -0.199 5.162
288 H6 H H 0.000 -3.955 -0.574 5.089
288 C9 C CR16 0.000 -2.433 0.184 6.382
288 H9 H H 0.000 -3.051 0.108 7.268
288 C8 C CR6 0.000 -1.134 0.668 6.489
288 CL11 CL CL 0.000 -0.518 1.146 8.039
288 C4 C CR16 0.000 -0.338 0.770 5.383
288 H4 H H 0.000 0.672 1.148 5.475
288 C1 C CR56 0.000 -0.833 0.385 4.131
288 N12 N NH1 0.000 -2.070 -0.777 -0.211
288 H12 H H 0.000 -2.946 -1.018 0.230
288 C14 C CH2 0.000 -1.903 -0.956 -1.654
288 H141 H H 0.000 -1.137 -1.712 -1.841
288 H142 H H 0.000 -1.596 -0.010 -2.105
288 C15 C CH1 0.000 -3.229 -1.409 -2.269
288 H15 H H 0.000 -3.130 -1.454 -3.362
288 O17 O OH1 0.000 -3.570 -2.703 -1.767
288 H17 H H 0.000 -3.738 -2.646 -0.817
288 N16 N NT 0.000 -4.286 -0.453 -1.912
288 C19 C CH2 0.000 -5.561 -1.068 -2.303
288 H191 H H 0.000 -6.387 -0.451 -1.943
288 H192 H H 0.000 -5.633 -2.064 -1.861
288 C22 C CH2 0.000 -5.631 -1.178 -3.827
288 H221 H H 0.000 -5.423 -0.202 -4.272
288 H222 H H 0.000 -6.629 -1.506 -4.123
288 O25 O OH1 0.000 -4.662 -2.126 -4.280
288 H25 H H 0.000 -4.705 -2.195 -5.244
288 C18 C CH1 0.000 -4.102 0.721 -2.777
288 H18 H H 0.000 -3.846 0.401 -3.797
288 C21 C CH2 0.000 -2.988 1.625 -2.211
288 H211 H H 0.000 -2.033 1.461 -2.715
288 H212 H H 0.000 -2.858 1.490 -1.135
288 C24 C CH2 0.000 -3.484 3.064 -2.496
288 H241 H H 0.000 -3.307 3.374 -3.528
288 H242 H H 0.000 -3.052 3.801 -1.817
288 C23 C CH2 0.000 -5.009 2.957 -2.242
288 H231 H H 0.000 -5.568 3.728 -2.776
288 H232 H H 0.000 -5.251 3.003 -1.178
288 C20 C CH2 0.000 -5.387 1.568 -2.797
288 H202 H H 0.000 -5.757 1.647 -3.821
288 H201 H H 0.000 -6.147 1.094 -2.172
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
288 O13 n/a C10 START
288 C10 O13 N12 .
288 C7 C10 N5 .
288 C3 C7 H3 .
288 H3 C3 . .
288 N5 C7 C2 .
288 HN5 N5 . .
288 C2 N5 C6 .
288 C6 C2 C9 .
288 H6 C6 . .
288 C9 C6 C8 .
288 H9 C9 . .
288 C8 C9 C4 .
288 CL11 C8 . .
288 C4 C8 C1 .
288 H4 C4 . .
288 C1 C4 . .
288 N12 C10 C14 .
288 H12 N12 . .
288 C14 N12 C15 .
288 H141 C14 . .
288 H142 C14 . .
288 C15 C14 N16 .
288 H15 C15 . .
288 O17 C15 H17 .
288 H17 O17 . .
288 N16 C15 C18 .
288 C19 N16 C22 .
288 H191 C19 . .
288 H192 C19 . .
288 C22 C19 O25 .
288 H221 C22 . .
288 H222 C22 . .
288 O25 C22 H25 .
288 H25 O25 . .
288 C18 N16 C21 .
288 H18 C18 . .
288 C21 C18 C24 .
288 H211 C21 . .
288 H212 C21 . .
288 C24 C21 C23 .
288 H241 C24 . .
288 H242 C24 . .
288 C23 C24 C20 .
288 H231 C23 . .
288 H232 C23 . .
288 C20 C23 H201 .
288 H202 C20 . .
288 H201 C20 . END
288 C1 C2 . ADD
288 C1 C3 . ADD
288 C18 C20 . 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
288 C1 C2 single 1.490 0.020
288 C1 C3 single 1.440 0.020
288 C1 C4 double 1.390 0.020
288 C2 N5 single 1.340 0.020
288 C6 C2 double 1.390 0.020
288 C3 C7 double 1.387 0.020
288 H3 C3 single 1.083 0.020
288 C4 C8 single 1.390 0.020
288 H4 C4 single 1.083 0.020
288 N5 C7 single 1.340 0.020
288 HN5 N5 single 1.040 0.020
288 C9 C6 single 1.390 0.020
288 H6 C6 single 1.083 0.020
288 C7 C10 single 1.490 0.020
288 C8 C9 double 1.390 0.020
288 CL11 C8 single 1.795 0.020
288 H9 C9 single 1.083 0.020
288 N12 C10 single 1.330 0.020
288 C10 O13 double 1.220 0.020
288 C14 N12 single 1.450 0.020
288 H12 N12 single 1.010 0.020
288 C15 C14 single 1.524 0.020
288 H141 C14 single 1.092 0.020
288 H142 C14 single 1.092 0.020
288 N16 C15 single 1.469 0.020
288 O17 C15 single 1.432 0.020
288 H15 C15 single 1.099 0.020
288 C18 N16 single 1.469 0.020
288 C19 N16 single 1.469 0.020
288 H17 O17 single 0.967 0.020
288 C18 C20 single 1.524 0.020
288 C21 C18 single 1.524 0.020
288 H18 C18 single 1.099 0.020
288 C22 C19 single 1.524 0.020
288 H191 C19 single 1.092 0.020
288 H192 C19 single 1.092 0.020
288 C20 C23 single 1.524 0.020
288 H201 C20 single 1.092 0.020
288 H202 C20 single 1.092 0.020
288 C24 C21 single 1.524 0.020
288 H211 C21 single 1.092 0.020
288 H212 C21 single 1.092 0.020
288 O25 C22 single 1.432 0.020
288 H221 C22 single 1.092 0.020
288 H222 C22 single 1.092 0.020
288 C23 C24 single 1.524 0.020
288 H231 C23 single 1.092 0.020
288 H232 C23 single 1.092 0.020
288 H241 C24 single 1.092 0.020
288 H242 C24 single 1.092 0.020
288 H25 O25 single 0.967 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
288 O13 C10 C7 120.500 3.000
288 O13 C10 N12 123.000 3.000
288 C7 C10 N12 120.000 3.000
288 C10 C7 C3 126.000 3.000
288 C10 C7 N5 126.000 3.000
288 C3 C7 N5 108.000 3.000
288 C7 C3 H3 126.000 3.000
288 C7 C3 C1 108.000 3.000
288 H3 C3 C1 108.000 3.000
288 C7 N5 HN5 126.000 3.000
288 C7 N5 C2 108.000 3.000
288 HN5 N5 C2 126.000 3.000
288 N5 C2 C6 132.000 3.000
288 N5 C2 C1 108.000 3.000
288 C6 C2 C1 120.000 3.000
288 C2 C6 H6 120.000 3.000
288 C2 C6 C9 120.000 3.000
288 H6 C6 C9 120.000 3.000
288 C6 C9 H9 120.000 3.000
288 C6 C9 C8 120.000 3.000
288 H9 C9 C8 120.000 3.000
288 C9 C8 CL11 120.000 3.000
288 C9 C8 C4 120.000 3.000
288 CL11 C8 C4 120.000 3.000
288 C8 C4 H4 120.000 3.000
288 C8 C4 C1 120.000 3.000
288 H4 C4 C1 120.000 3.000
288 C4 C1 C2 120.000 3.000
288 C4 C1 C3 126.000 3.000
288 C2 C1 C3 120.000 3.000
288 C10 N12 H12 120.000 3.000
288 C10 N12 C14 121.500 3.000
288 H12 N12 C14 118.500 3.000
288 N12 C14 H141 109.470 3.000
288 N12 C14 H142 109.470 3.000
288 N12 C14 C15 110.000 3.000
288 H141 C14 H142 107.900 3.000
288 H141 C14 C15 109.470 3.000
288 H142 C14 C15 109.470 3.000
288 C14 C15 H15 108.340 3.000
288 C14 C15 O17 109.470 3.000
288 C14 C15 N16 109.500 3.000
288 H15 C15 O17 109.470 3.000
288 H15 C15 N16 109.500 3.000
288 O17 C15 N16 109.500 3.000
288 C15 O17 H17 109.470 3.000
288 C15 N16 C19 109.470 3.000
288 C15 N16 C18 109.500 3.000
288 C19 N16 C18 109.470 3.000
288 N16 C19 H191 109.470 3.000
288 N16 C19 H192 109.470 3.000
288 N16 C19 C22 109.470 3.000
288 H191 C19 H192 107.900 3.000
288 H191 C19 C22 109.470 3.000
288 H192 C19 C22 109.470 3.000
288 C19 C22 H221 109.470 3.000
288 C19 C22 H222 109.470 3.000
288 C19 C22 O25 109.470 3.000
288 H221 C22 H222 107.900 3.000
288 H221 C22 O25 109.470 3.000
288 H222 C22 O25 109.470 3.000
288 C22 O25 H25 109.470 3.000
288 N16 C18 H18 109.500 3.000
288 N16 C18 C21 109.500 3.000
288 N16 C18 C20 109.500 3.000
288 H18 C18 C21 108.340 3.000
288 H18 C18 C20 108.340 3.000
288 C21 C18 C20 109.470 3.000
288 C18 C21 H211 109.470 3.000
288 C18 C21 H212 109.470 3.000
288 C18 C21 C24 111.000 3.000
288 H211 C21 H212 107.900 3.000
288 H211 C21 C24 109.470 3.000
288 H212 C21 C24 109.470 3.000
288 C21 C24 H241 109.470 3.000
288 C21 C24 H242 109.470 3.000
288 C21 C24 C23 111.000 3.000
288 H241 C24 H242 107.900 3.000
288 H241 C24 C23 109.470 3.000
288 H242 C24 C23 109.470 3.000
288 C24 C23 H231 109.470 3.000
288 C24 C23 H232 109.470 3.000
288 C24 C23 C20 111.000 3.000
288 H231 C23 H232 107.900 3.000
288 H231 C23 C20 109.470 3.000
288 H232 C23 C20 109.470 3.000
288 C23 C20 H202 109.470 3.000
288 C23 C20 H201 109.470 3.000
288 C23 C20 C18 111.000 3.000
288 H202 C20 H201 107.900 3.000
288 H202 C20 C18 109.470 3.000
288 H201 C20 C18 109.470 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
288 var_1 O13 C10 C7 N5 179.995 20.000 1
288 CONST_1 C10 C7 C3 C1 180.000 0.000 0
288 CONST_2 C10 C7 N5 C2 180.000 0.000 0
288 CONST_3 C7 N5 C2 C6 180.000 0.000 0
288 CONST_4 N5 C2 C6 C9 180.000 0.000 0
288 CONST_5 C2 C6 C9 C8 0.000 0.000 0
288 CONST_6 C6 C9 C8 C4 0.000 0.000 0
288 CONST_7 C9 C8 C4 C1 0.000 0.000 0
288 CONST_8 C8 C4 C1 C2 0.000 0.000 0
288 CONST_9 C4 C1 C2 N5 180.000 0.000 0
288 CONST_10 C4 C1 C3 C7 180.000 0.000 0
288 CONST_11 O13 C10 N12 C14 0.000 0.000 0
288 var_2 C10 N12 C14 C15 -175.403 20.000 3
288 var_3 N12 C14 C15 N16 54.846 20.000 3
288 var_4 C14 C15 O17 H17 65.259 20.000 1
288 var_5 C14 C15 N16 C18 76.916 20.000 1
288 var_6 C15 N16 C19 C22 -67.073 20.000 1
288 var_7 N16 C19 C22 O25 67.676 20.000 3
288 var_8 C19 C22 O25 H25 -179.988 20.000 1
288 var_9 C15 N16 C18 C21 -80.557 20.000 1
288 var_10 N16 C18 C20 C23 120.000 20.000 3
288 var_11 N16 C18 C21 C24 -150.000 20.000 3
288 var_12 C18 C21 C24 C23 30.000 20.000 3
288 var_13 C21 C24 C23 C20 -30.000 20.000 3
288 var_14 C24 C23 C20 C18 30.000 20.000 3
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
288 chir_01 C15 C14 N16 O17 positiv
288 chir_02 N16 C15 C18 C19 negativ
288 chir_03 C18 N16 C20 C21 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
288 plan-1 C1 0.020
288 plan-1 C2 0.020
288 plan-1 C3 0.020
288 plan-1 C4 0.020
288 plan-1 C6 0.020
288 plan-1 C8 0.020
288 plan-1 C9 0.020
288 plan-1 N5 0.020
288 plan-1 C7 0.020
288 plan-1 H3 0.020
288 plan-1 H4 0.020
288 plan-1 HN5 0.020
288 plan-1 H6 0.020
288 plan-1 C10 0.020
288 plan-1 CL11 0.020
288 plan-1 H9 0.020
288 plan-2 C10 0.020
288 plan-2 C7 0.020
288 plan-2 N12 0.020
288 plan-2 O13 0.020
288 plan-2 H12 0.020
288 plan-3 N12 0.020
288 plan-3 C10 0.020
288 plan-3 C14 0.020
288 plan-3 H12 0.020
# ------------------------------------------------------
|
