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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
700 700 '[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYL' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_700
#
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
700 O1 O O 0.000 0.000 0.000 0.000
700 C9 C C 0.000 -1.125 0.215 -0.412
700 C8 C CR5 0.000 -1.374 0.295 -1.859
700 N2 N NR15 0.000 -2.600 0.532 -2.447
700 HN2 H H 0.000 -3.496 0.682 -1.941
700 C1 C CR56 0.000 -2.443 0.535 -3.814
700 C2 C CR16 0.000 -3.325 0.721 -4.874
700 H2 H H 0.000 -4.375 0.907 -4.681
700 C3 C CR16 0.000 -2.861 0.666 -6.169
700 H3 H H 0.000 -3.550 0.811 -6.993
700 C4 C CR6 0.000 -1.518 0.429 -6.430
700 CL1 CL CL 0.000 -0.958 0.365 -8.073
700 C5 C CR16 0.000 -0.633 0.244 -5.407
700 H5 H H 0.000 0.413 0.058 -5.620
700 C6 C CR56 0.000 -1.081 0.294 -4.081
700 C7 C CR15 0.000 -0.434 0.152 -2.829
700 H7 H H 0.000 0.621 -0.037 -2.673
700 N1 N NH1 0.000 -2.140 0.379 0.456
700 HN1 H H 0.000 -3.073 0.556 0.114
700 C17 C CH1 0.000 -1.891 0.300 1.898
700 H171 H H 0.000 -1.052 -0.383 2.088
700 C18 C C 0.000 -3.125 -0.215 2.594
700 N3 N N 0.000 -3.129 -0.370 3.932
700 C22 C CH2 0.000 -2.135 -0.148 5.003
700 H221 H H 0.000 -2.131 0.800 5.546
700 H222 H H 0.000 -1.107 -0.490 4.864
700 C20 C CH1 0.000 -2.923 -1.197 5.807
700 H201 H H 0.000 -2.562 -2.224 5.655
700 C21 C C 0.000 -3.111 -0.836 7.258
700 O4 O OC -0.500 -2.191 -1.047 8.079
700 O3 O OC -0.500 -4.187 -0.326 7.641
700 C19 C CH2 0.000 -4.125 -0.835 4.917
700 H192 H H 0.000 -4.773 -0.003 5.201
700 H191 H H 0.000 -4.729 -1.631 4.478
700 O2 O O 0.000 -4.115 -0.487 1.948
700 C10 C CH2 0.000 -1.547 1.690 2.433
700 H101 H H 0.000 -1.362 1.630 3.508
700 H102 H H 0.000 -2.381 2.369 2.246
700 C11 C CR6 0.000 -0.312 2.204 1.738
700 C16 C CR16 0.000 0.938 1.949 2.270
700 H161 H H 0.000 1.030 1.383 3.189
700 C15 C CR16 0.000 2.069 2.417 1.630
700 H151 H H 0.000 3.049 2.211 2.043
700 C14 C CR16 0.000 1.951 3.148 0.463
700 H141 H H 0.000 2.838 3.517 -0.037
700 C13 C CR16 0.000 0.702 3.407 -0.066
700 H131 H H 0.000 0.610 3.980 -0.980
700 C12 C CR16 0.000 -0.431 2.936 0.571
700 H121 H H 0.000 -1.410 3.139 0.156
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
700 O1 n/a C9 START
700 C9 O1 N1 .
700 C8 C9 N2 .
700 N2 C8 C1 .
700 HN2 N2 . .
700 C1 N2 C2 .
700 C2 C1 C3 .
700 H2 C2 . .
700 C3 C2 C4 .
700 H3 C3 . .
700 C4 C3 C5 .
700 CL1 C4 . .
700 C5 C4 C6 .
700 H5 C5 . .
700 C6 C5 C7 .
700 C7 C6 H7 .
700 H7 C7 . .
700 N1 C9 C17 .
700 HN1 N1 . .
700 C17 N1 C10 .
700 H171 C17 . .
700 C18 C17 O2 .
700 N3 C18 C22 .
700 C22 N3 C20 .
700 H221 C22 . .
700 H222 C22 . .
700 C20 C22 C19 .
700 H201 C20 . .
700 C21 C20 O3 .
700 O4 C21 . .
700 O3 C21 . .
700 C19 C20 H191 .
700 H192 C19 . .
700 H191 C19 . .
700 O2 C18 . .
700 C10 C17 C11 .
700 H101 C10 . .
700 H102 C10 . .
700 C11 C10 C16 .
700 C16 C11 C15 .
700 H161 C16 . .
700 C15 C16 C14 .
700 H151 C15 . .
700 C14 C15 C13 .
700 H141 C14 . .
700 C13 C14 C12 .
700 H131 C13 . .
700 C12 C13 H121 .
700 H121 C12 . END
700 C11 C12 . ADD
700 N3 C19 . ADD
700 C8 C7 . ADD
700 C6 C1 . 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
700 C11 C10 single 1.511 0.020
700 C10 C17 single 1.524 0.020
700 H101 C10 single 1.092 0.020
700 H102 C10 single 1.092 0.020
700 C11 C12 double 1.390 0.020
700 C16 C11 single 1.390 0.020
700 C12 C13 single 1.390 0.020
700 H121 C12 single 1.083 0.020
700 C13 C14 double 1.390 0.020
700 H131 C13 single 1.083 0.020
700 C14 C15 single 1.390 0.020
700 H141 C14 single 1.083 0.020
700 C15 C16 double 1.390 0.020
700 H151 C15 single 1.083 0.020
700 H161 C16 single 1.083 0.020
700 C18 C17 single 1.500 0.020
700 C17 N1 single 1.450 0.020
700 H171 C17 single 1.099 0.020
700 O2 C18 double 1.220 0.020
700 N3 C18 single 1.330 0.020
700 N3 C19 single 1.455 0.020
700 C22 N3 single 1.455 0.020
700 C19 C20 single 1.524 0.020
700 H191 C19 single 1.092 0.020
700 H192 C19 single 1.092 0.020
700 C21 C20 single 1.500 0.020
700 C20 C22 single 1.524 0.020
700 H201 C20 single 1.099 0.020
700 O3 C21 deloc 1.250 0.020
700 O4 C21 deloc 1.250 0.020
700 H221 C22 single 1.092 0.020
700 H222 C22 single 1.092 0.020
700 N1 C9 single 1.330 0.020
700 HN1 N1 single 1.010 0.020
700 C8 C9 single 1.490 0.020
700 C9 O1 double 1.220 0.020
700 C8 C7 double 1.387 0.020
700 N2 C8 single 1.340 0.020
700 C7 C6 single 1.440 0.020
700 H7 C7 single 1.083 0.020
700 C6 C1 double 1.490 0.020
700 C6 C5 single 1.390 0.020
700 C2 C1 single 1.390 0.020
700 C1 N2 single 1.340 0.020
700 C3 C2 double 1.390 0.020
700 H2 C2 single 1.083 0.020
700 C4 C3 single 1.390 0.020
700 H3 C3 single 1.083 0.020
700 CL1 C4 single 1.795 0.020
700 C5 C4 double 1.390 0.020
700 H5 C5 single 1.083 0.020
700 HN2 N2 single 1.040 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
700 O1 C9 C8 120.500 3.000
700 O1 C9 N1 123.000 3.000
700 C8 C9 N1 120.000 3.000
700 C9 C8 N2 126.000 3.000
700 C9 C8 C7 126.000 3.000
700 N2 C8 C7 108.000 3.000
700 C8 N2 HN2 126.000 3.000
700 C8 N2 C1 108.000 3.000
700 HN2 N2 C1 126.000 3.000
700 N2 C1 C2 132.000 3.000
700 N2 C1 C6 108.000 3.000
700 C2 C1 C6 120.000 3.000
700 C1 C2 H2 120.000 3.000
700 C1 C2 C3 120.000 3.000
700 H2 C2 C3 120.000 3.000
700 C2 C3 H3 120.000 3.000
700 C2 C3 C4 120.000 3.000
700 H3 C3 C4 120.000 3.000
700 C3 C4 CL1 120.000 3.000
700 C3 C4 C5 120.000 3.000
700 CL1 C4 C5 120.000 3.000
700 C4 C5 H5 120.000 3.000
700 C4 C5 C6 120.000 3.000
700 H5 C5 C6 120.000 3.000
700 C5 C6 C7 126.000 3.000
700 C5 C6 C1 120.000 3.000
700 C7 C6 C1 120.000 3.000
700 C6 C7 H7 108.000 3.000
700 C6 C7 C8 108.000 3.000
700 H7 C7 C8 126.000 3.000
700 C9 N1 HN1 120.000 3.000
700 C9 N1 C17 121.500 3.000
700 HN1 N1 C17 118.500 3.000
700 N1 C17 H171 108.550 3.000
700 N1 C17 C18 111.600 3.000
700 N1 C17 C10 110.000 3.000
700 H171 C17 C18 108.810 3.000
700 H171 C17 C10 108.340 3.000
700 C18 C17 C10 109.470 3.000
700 C17 C18 N3 116.500 3.000
700 C17 C18 O2 120.500 3.000
700 N3 C18 O2 123.000 3.000
700 C18 N3 C22 127.000 3.000
700 C18 N3 C19 127.000 3.000
700 C22 N3 C19 120.000 3.000
700 N3 C22 H221 109.470 3.000
700 N3 C22 H222 109.470 3.000
700 N3 C22 C20 105.000 3.000
700 H221 C22 H222 107.900 3.000
700 H221 C22 C20 109.470 3.000
700 H222 C22 C20 109.470 3.000
700 C22 C20 H201 108.340 3.000
700 C22 C20 C21 109.470 3.000
700 C22 C20 C19 109.470 3.000
700 H201 C20 C21 108.810 3.000
700 H201 C20 C19 108.340 3.000
700 C21 C20 C19 109.470 3.000
700 C20 C21 O4 118.500 3.000
700 C20 C21 O3 118.500 3.000
700 O4 C21 O3 123.000 3.000
700 C20 C19 H192 109.470 3.000
700 C20 C19 H191 109.470 3.000
700 C20 C19 N3 105.000 3.000
700 H192 C19 H191 107.900 3.000
700 H192 C19 N3 109.470 3.000
700 H191 C19 N3 109.470 3.000
700 C17 C10 H101 109.470 3.000
700 C17 C10 H102 109.470 3.000
700 C17 C10 C11 109.470 3.000
700 H101 C10 H102 107.900 3.000
700 H101 C10 C11 109.470 3.000
700 H102 C10 C11 109.470 3.000
700 C10 C11 C16 120.000 3.000
700 C10 C11 C12 120.000 3.000
700 C16 C11 C12 120.000 3.000
700 C11 C16 H161 120.000 3.000
700 C11 C16 C15 120.000 3.000
700 H161 C16 C15 120.000 3.000
700 C16 C15 H151 120.000 3.000
700 C16 C15 C14 120.000 3.000
700 H151 C15 C14 120.000 3.000
700 C15 C14 H141 120.000 3.000
700 C15 C14 C13 120.000 3.000
700 H141 C14 C13 120.000 3.000
700 C14 C13 H131 120.000 3.000
700 C14 C13 C12 120.000 3.000
700 H131 C13 C12 120.000 3.000
700 C13 C12 H121 120.000 3.000
700 C13 C12 C11 120.000 3.000
700 H121 C12 C11 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
700 var_1 O1 C9 C8 N2 179.946 20.000 1
700 CONST_1 C9 C8 C7 C6 180.000 0.000 0
700 CONST_2 C9 C8 N2 C1 180.000 0.000 0
700 CONST_3 C8 N2 C1 C2 180.000 0.000 0
700 CONST_4 N2 C1 C2 C3 180.000 0.000 0
700 CONST_5 C1 C2 C3 C4 0.000 0.000 0
700 CONST_6 C2 C3 C4 C5 0.000 0.000 0
700 CONST_7 C3 C4 C5 C6 0.000 0.000 0
700 CONST_8 C4 C5 C6 C7 180.000 0.000 0
700 CONST_9 C5 C6 C1 N2 180.000 0.000 0
700 CONST_10 C5 C6 C7 C8 180.000 0.000 0
700 CONST_11 O1 C9 N1 C17 0.000 0.000 0
700 var_2 C9 N1 C17 C10 89.970 20.000 3
700 var_3 N1 C17 C18 O2 -0.112 20.000 3
700 CONST_12 C17 C18 N3 C22 0.000 0.000 0
700 var_4 C18 N3 C19 C20 155.335 20.000 1
700 var_5 C18 N3 C22 C20 -155.337 20.000 1
700 var_6 N3 C22 C20 C19 -23.506 20.000 3
700 var_7 C22 C20 C21 O3 98.775 20.000 3
700 var_8 C22 C20 C19 N3 23.533 20.000 3
700 var_9 N1 C17 C10 C11 -59.959 20.000 3
700 var_10 C17 C10 C11 C16 -90.326 20.000 2
700 CONST_13 C10 C11 C12 C13 180.000 0.000 0
700 CONST_14 C10 C11 C16 C15 180.000 0.000 0
700 CONST_15 C11 C16 C15 C14 0.000 0.000 0
700 CONST_16 C16 C15 C14 C13 0.000 0.000 0
700 CONST_17 C15 C14 C13 C12 0.000 0.000 0
700 CONST_18 C14 C13 C12 C11 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
700 chir_01 C17 C10 C18 N1 negativ
700 chir_02 C20 C19 C21 C22 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
700 plan-1 C11 0.020
700 plan-1 C10 0.020
700 plan-1 C12 0.020
700 plan-1 C16 0.020
700 plan-1 C13 0.020
700 plan-1 C14 0.020
700 plan-1 C15 0.020
700 plan-1 H121 0.020
700 plan-1 H131 0.020
700 plan-1 H141 0.020
700 plan-1 H151 0.020
700 plan-1 H161 0.020
700 plan-2 C18 0.020
700 plan-2 C17 0.020
700 plan-2 O2 0.020
700 plan-2 N3 0.020
700 plan-3 N3 0.020
700 plan-3 C18 0.020
700 plan-3 C19 0.020
700 plan-3 C22 0.020
700 plan-4 C21 0.020
700 plan-4 C20 0.020
700 plan-4 O3 0.020
700 plan-4 O4 0.020
700 plan-5 N1 0.020
700 plan-5 C17 0.020
700 plan-5 C9 0.020
700 plan-5 HN1 0.020
700 plan-6 C9 0.020
700 plan-6 N1 0.020
700 plan-6 C8 0.020
700 plan-6 O1 0.020
700 plan-6 HN1 0.020
700 plan-7 C8 0.020
700 plan-7 C9 0.020
700 plan-7 C7 0.020
700 plan-7 N2 0.020
700 plan-7 C6 0.020
700 plan-7 H7 0.020
700 plan-7 C1 0.020
700 plan-7 C5 0.020
700 plan-7 C2 0.020
700 plan-7 C3 0.020
700 plan-7 C4 0.020
700 plan-7 H2 0.020
700 plan-7 H3 0.020
700 plan-7 CL1 0.020
700 plan-7 H5 0.020
700 plan-7 HN2 0.020
# ------------------------------------------------------
|
