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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
IDN IDN '(E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDN
#
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
IDN O28 O O 0.000 0.000 0.000 0.000
IDN C27 C C 0.000 -0.980 0.007 0.714
IDN C26 C CH2 0.000 -0.809 0.028 2.209
IDN H261 H H 0.000 0.161 0.465 2.455
IDN H262 H H 0.000 -0.854 -0.994 2.591
IDN C25 C CH2 0.000 -1.921 0.861 2.845
IDN H252 H H 0.000 -1.753 1.918 2.629
IDN H251 H H 0.000 -1.918 0.707 3.926
IDN C02 C CR6 0.000 -3.251 0.437 2.280
IDN N19 N NH1 0.000 -2.205 -0.003 0.160
IDN H19 H H 0.000 -2.298 -0.027 -0.846
IDN C01 C CR6 0.000 -3.345 0.020 0.956
IDN N06 N NRD6 0.000 -4.511 -0.357 0.446
IDN C05 C CR16 0.000 -5.615 -0.349 1.162
IDN H05 H H 0.000 -6.549 -0.662 0.711
IDN C04 C CR6 0.000 -5.593 0.058 2.499
IDN C03 C CR16 0.000 -4.373 0.466 3.063
IDN H03 H H 0.000 -4.321 0.796 4.093
IDN C07 C C1 0.000 -6.826 0.066 3.299
IDN H07 H H 0.000 -6.799 0.382 4.328
IDN C08 C C1 0.000 -7.992 -0.323 2.744
IDN H08 H H 0.000 -8.019 -0.640 1.715
IDN C09 C C 0.000 -9.219 -0.315 3.540
IDN O10 O O 0.000 -9.207 0.130 4.672
IDN N11 N N 0.000 -10.363 -0.802 3.019
IDN C12 C CH3 0.000 -11.616 -0.687 3.769
IDN H123 H H 0.000 -12.286 -0.053 3.246
IDN H122 H H 0.000 -12.054 -1.645 3.880
IDN H121 H H 0.000 -11.421 -0.277 4.727
IDN C13 C CH2 0.000 -10.354 -1.446 1.703
IDN H131 H H 0.000 -11.136 -2.206 1.665
IDN H132 H H 0.000 -9.382 -1.916 1.536
IDN C14 C CR5 0.000 -10.603 -0.411 0.636
IDN C18 C CR56 0.000 -10.665 -0.647 -0.808
IDN C24 C CR16 0.000 -10.543 -1.781 -1.611
IDN H24 H H 0.000 -10.355 -2.748 -1.162
IDN C21 C CR16 0.000 -10.661 -1.667 -2.968
IDN H21 H H 0.000 -10.561 -2.547 -3.591
IDN C22 C CR16 0.000 -10.908 -0.433 -3.553
IDN H22 H H 0.000 -10.998 -0.359 -4.630
IDN C23 C CR16 0.000 -11.039 0.698 -2.778
IDN H23 H H 0.000 -11.232 1.656 -3.243
IDN C17 C CR56 0.000 -10.922 0.605 -1.395
IDN N16 N NR5 0.000 -10.999 1.524 -0.373
IDN C20 C CH3 0.000 -11.249 2.957 -0.547
IDN H203 H H 0.000 -11.844 3.105 -1.409
IDN H202 H H 0.000 -11.755 3.328 0.304
IDN H201 H H 0.000 -10.326 3.461 -0.661
IDN C15 C CR15 0.000 -10.807 0.901 0.829
IDN H15 H H 0.000 -10.818 1.393 1.793
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
IDN O28 n/a C27 START
IDN C27 O28 N19 .
IDN C26 C27 C25 .
IDN H261 C26 . .
IDN H262 C26 . .
IDN C25 C26 C02 .
IDN H252 C25 . .
IDN H251 C25 . .
IDN C02 C25 . .
IDN N19 C27 C01 .
IDN H19 N19 . .
IDN C01 N19 N06 .
IDN N06 C01 C05 .
IDN C05 N06 C04 .
IDN H05 C05 . .
IDN C04 C05 C07 .
IDN C03 C04 H03 .
IDN H03 C03 . .
IDN C07 C04 C08 .
IDN H07 C07 . .
IDN C08 C07 C09 .
IDN H08 C08 . .
IDN C09 C08 N11 .
IDN O10 C09 . .
IDN N11 C09 C13 .
IDN C12 N11 H121 .
IDN H123 C12 . .
IDN H122 C12 . .
IDN H121 C12 . .
IDN C13 N11 C14 .
IDN H131 C13 . .
IDN H132 C13 . .
IDN C14 C13 C18 .
IDN C18 C14 C24 .
IDN C24 C18 C21 .
IDN H24 C24 . .
IDN C21 C24 C22 .
IDN H21 C21 . .
IDN C22 C21 C23 .
IDN H22 C22 . .
IDN C23 C22 C17 .
IDN H23 C23 . .
IDN C17 C23 N16 .
IDN N16 C17 C15 .
IDN C20 N16 H201 .
IDN H203 C20 . .
IDN H202 C20 . .
IDN H201 C20 . .
IDN C15 N16 H15 .
IDN H15 C15 . END
IDN C01 C02 . ADD
IDN C02 C03 . ADD
IDN C14 C15 . ADD
IDN C17 C18 . 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
IDN C01 C02 single 1.487 0.020
IDN N06 C01 double 1.350 0.020
IDN C01 N19 single 1.350 0.020
IDN C02 C03 double 1.390 0.020
IDN C02 C25 single 1.511 0.020
IDN C03 C04 single 1.390 0.020
IDN H03 C03 single 1.083 0.020
IDN C04 C05 double 1.390 0.020
IDN C07 C04 single 1.480 0.020
IDN C05 N06 single 1.337 0.020
IDN H05 C05 single 1.083 0.020
IDN C08 C07 double 1.330 0.020
IDN H07 C07 single 1.077 0.020
IDN C09 C08 single 1.475 0.020
IDN H08 C08 single 1.077 0.020
IDN O10 C09 double 1.220 0.020
IDN N11 C09 single 1.330 0.020
IDN C12 N11 single 1.455 0.020
IDN C13 N11 single 1.455 0.020
IDN H121 C12 single 1.059 0.020
IDN H122 C12 single 1.059 0.020
IDN H123 C12 single 1.059 0.020
IDN C14 C13 single 1.510 0.020
IDN H131 C13 single 1.092 0.020
IDN H132 C13 single 1.092 0.020
IDN C14 C15 double 1.387 0.020
IDN C18 C14 single 1.490 0.020
IDN C15 N16 single 1.337 0.020
IDN H15 C15 single 1.083 0.020
IDN N16 C17 single 1.337 0.020
IDN C20 N16 single 1.485 0.020
IDN C17 C18 single 1.490 0.020
IDN C17 C23 double 1.390 0.020
IDN C24 C18 double 1.390 0.020
IDN N19 C27 single 1.330 0.020
IDN H19 N19 single 1.010 0.020
IDN H201 C20 single 1.059 0.020
IDN H202 C20 single 1.059 0.020
IDN H203 C20 single 1.059 0.020
IDN C22 C21 double 1.390 0.020
IDN C21 C24 single 1.390 0.020
IDN H21 C21 single 1.083 0.020
IDN C23 C22 single 1.390 0.020
IDN H22 C22 single 1.083 0.020
IDN H23 C23 single 1.083 0.020
IDN H24 C24 single 1.083 0.020
IDN C25 C26 single 1.524 0.020
IDN H251 C25 single 1.092 0.020
IDN H252 C25 single 1.092 0.020
IDN C26 C27 single 1.510 0.020
IDN H261 C26 single 1.092 0.020
IDN H262 C26 single 1.092 0.020
IDN C27 O28 double 1.220 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
IDN O28 C27 C26 120.500 3.000
IDN O28 C27 N19 123.000 3.000
IDN C26 C27 N19 116.500 3.000
IDN C27 C26 H261 109.470 3.000
IDN C27 C26 H262 109.470 3.000
IDN C27 C26 C25 109.470 3.000
IDN H261 C26 H262 107.900 3.000
IDN H261 C26 C25 109.470 3.000
IDN H262 C26 C25 109.470 3.000
IDN C26 C25 H252 109.470 3.000
IDN C26 C25 H251 109.470 3.000
IDN C26 C25 C02 109.470 3.000
IDN H252 C25 H251 107.900 3.000
IDN H252 C25 C02 109.470 3.000
IDN H251 C25 C02 109.470 3.000
IDN C25 C02 C01 120.000 3.000
IDN C25 C02 C03 120.000 3.000
IDN C01 C02 C03 120.000 3.000
IDN C27 N19 H19 120.000 3.000
IDN C27 N19 C01 120.000 3.000
IDN H19 N19 C01 120.000 3.000
IDN N19 C01 N06 120.000 3.000
IDN N19 C01 C02 120.000 3.000
IDN N06 C01 C02 120.000 3.000
IDN C01 N06 C05 120.000 3.000
IDN N06 C05 H05 120.000 3.000
IDN N06 C05 C04 120.000 3.000
IDN H05 C05 C04 120.000 3.000
IDN C05 C04 C03 120.000 3.000
IDN C05 C04 C07 120.000 3.000
IDN C03 C04 C07 120.000 3.000
IDN C04 C03 H03 120.000 3.000
IDN C04 C03 C02 120.000 3.000
IDN H03 C03 C02 120.000 3.000
IDN C04 C07 H07 120.000 3.000
IDN C04 C07 C08 120.000 3.000
IDN H07 C07 C08 120.000 3.000
IDN C07 C08 H08 120.000 3.000
IDN C07 C08 C09 120.000 3.000
IDN H08 C08 C09 120.000 3.000
IDN C08 C09 O10 120.500 3.000
IDN C08 C09 N11 116.500 3.000
IDN O10 C09 N11 123.000 3.000
IDN C09 N11 C12 127.000 3.000
IDN C09 N11 C13 127.000 3.000
IDN C12 N11 C13 120.000 3.000
IDN N11 C12 H123 109.470 3.000
IDN N11 C12 H122 109.470 3.000
IDN N11 C12 H121 109.470 3.000
IDN H123 C12 H122 109.470 3.000
IDN H123 C12 H121 109.470 3.000
IDN H122 C12 H121 109.470 3.000
IDN N11 C13 H131 109.470 3.000
IDN N11 C13 H132 109.470 3.000
IDN N11 C13 C14 109.500 3.000
IDN H131 C13 H132 107.900 3.000
IDN H131 C13 C14 109.470 3.000
IDN H132 C13 C14 109.470 3.000
IDN C13 C14 C18 126.000 3.000
IDN C13 C14 C15 126.000 3.000
IDN C18 C14 C15 108.000 3.000
IDN C14 C18 C24 126.000 3.000
IDN C14 C18 C17 108.000 3.000
IDN C24 C18 C17 120.000 3.000
IDN C18 C24 H24 120.000 3.000
IDN C18 C24 C21 120.000 3.000
IDN H24 C24 C21 120.000 3.000
IDN C24 C21 H21 120.000 3.000
IDN C24 C21 C22 120.000 3.000
IDN H21 C21 C22 120.000 3.000
IDN C21 C22 H22 120.000 3.000
IDN C21 C22 C23 120.000 3.000
IDN H22 C22 C23 120.000 3.000
IDN C22 C23 H23 120.000 3.000
IDN C22 C23 C17 120.000 3.000
IDN H23 C23 C17 120.000 3.000
IDN C23 C17 N16 132.000 3.000
IDN C23 C17 C18 120.000 3.000
IDN N16 C17 C18 108.000 3.000
IDN C17 N16 C20 126.000 3.000
IDN C17 N16 C15 108.000 3.000
IDN C20 N16 C15 126.000 3.000
IDN N16 C20 H203 109.470 3.000
IDN N16 C20 H202 109.470 3.000
IDN N16 C20 H201 109.470 3.000
IDN H203 C20 H202 109.470 3.000
IDN H203 C20 H201 109.470 3.000
IDN H202 C20 H201 109.470 3.000
IDN N16 C15 H15 126.000 3.000
IDN N16 C15 C14 108.000 3.000
IDN H15 C15 C14 126.000 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
IDN var_1 O28 C27 C26 C25 150.000 20.000 3
IDN var_2 C27 C26 C25 C02 60.000 20.000 3
IDN var_3 C26 C25 C02 C01 -30.000 20.000 2
IDN CONST_1 C25 C02 C03 C04 180.000 0.000 0
IDN CONST_2 O28 C27 N19 C01 180.000 0.000 0
IDN var_4 C27 N19 C01 N06 -150.000 20.000 1
IDN CONST_3 N19 C01 C02 C25 0.000 0.000 0
IDN CONST_4 N19 C01 N06 C05 180.000 0.000 0
IDN CONST_5 C01 N06 C05 C04 0.000 0.000 0
IDN CONST_6 N06 C05 C04 C07 180.000 0.000 0
IDN CONST_7 C05 C04 C03 C02 0.000 0.000 0
IDN var_5 C05 C04 C07 C08 0.053 20.000 1
IDN CONST_8 C04 C07 C08 C09 -179.980 0.000 0
IDN var_6 C07 C08 C09 N11 -174.806 20.000 1
IDN CONST_9 C08 C09 N11 C13 0.000 0.000 0
IDN var_7 C09 N11 C12 H121 -5.096 20.000 1
IDN var_8 C09 N11 C13 C14 -89.961 20.000 1
IDN var_9 N11 C13 C14 C18 179.739 20.000 2
IDN CONST_10 C13 C14 C15 N16 180.000 0.000 0
IDN CONST_11 C13 C14 C18 C24 0.000 0.000 0
IDN CONST_12 C14 C18 C24 C21 180.000 0.000 0
IDN CONST_13 C18 C24 C21 C22 0.000 0.000 0
IDN CONST_14 C24 C21 C22 C23 0.000 0.000 0
IDN CONST_15 C21 C22 C23 C17 0.000 0.000 0
IDN CONST_16 C22 C23 C17 N16 180.000 0.000 0
IDN CONST_17 C23 C17 C18 C14 180.000 0.000 0
IDN CONST_18 C23 C17 N16 C15 180.000 0.000 0
IDN var_10 C17 N16 C20 H201 -90.042 20.000 1
IDN CONST_19 C17 N16 C15 C14 0.000 0.000 0
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
IDN plan-1 C01 0.020
IDN plan-1 C02 0.020
IDN plan-1 N06 0.020
IDN plan-1 N19 0.020
IDN plan-1 C03 0.020
IDN plan-1 C04 0.020
IDN plan-1 C05 0.020
IDN plan-1 C25 0.020
IDN plan-1 H03 0.020
IDN plan-1 C07 0.020
IDN plan-1 H05 0.020
IDN plan-1 H19 0.020
IDN plan-1 H07 0.020
IDN plan-2 C07 0.020
IDN plan-2 C04 0.020
IDN plan-2 C08 0.020
IDN plan-2 H07 0.020
IDN plan-2 C09 0.020
IDN plan-2 H08 0.020
IDN plan-3 C09 0.020
IDN plan-3 C08 0.020
IDN plan-3 O10 0.020
IDN plan-3 N11 0.020
IDN plan-3 H08 0.020
IDN plan-4 N11 0.020
IDN plan-4 C09 0.020
IDN plan-4 C12 0.020
IDN plan-4 C13 0.020
IDN plan-5 C14 0.020
IDN plan-5 C13 0.020
IDN plan-5 C15 0.020
IDN plan-5 C18 0.020
IDN plan-5 N16 0.020
IDN plan-5 H15 0.020
IDN plan-5 C17 0.020
IDN plan-5 C20 0.020
IDN plan-5 C23 0.020
IDN plan-5 C21 0.020
IDN plan-5 C22 0.020
IDN plan-5 C24 0.020
IDN plan-5 H21 0.020
IDN plan-5 H22 0.020
IDN plan-5 H23 0.020
IDN plan-5 H24 0.020
IDN plan-6 N19 0.020
IDN plan-6 C01 0.020
IDN plan-6 C27 0.020
IDN plan-6 H19 0.020
IDN plan-7 C27 0.020
IDN plan-7 N19 0.020
IDN plan-7 C26 0.020
IDN plan-7 O28 0.020
IDN plan-7 H19 0.020
# ------------------------------------------------------
|
