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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
706 706 'N-(3,3-dimethyl-2,3-dihydro-1H-indol' non-polymer 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_706
#
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
706 O11 O O 0.000 0.000 0.000 0.000
706 C10 C C 0.000 0.554 -1.076 -0.109
706 N12 N NH1 0.000 1.835 -1.136 -0.523
706 HN12 H H 0.000 2.272 -2.031 -0.688
706 C13 C CR6 0.000 2.560 0.044 -0.726
706 C22 C CR16 0.000 3.518 0.104 -1.724
706 H22 H H 0.000 3.704 -0.763 -2.346
706 C24 C CR16 0.000 2.319 1.156 0.083
706 H24 H H 0.000 1.574 1.108 0.867
706 C23 C CR16 0.000 3.038 2.318 -0.124
706 H23 H H 0.000 2.852 3.185 0.498
706 C25 C CR6 0.000 3.993 2.378 -1.121
706 C26 C CR6 0.000 4.245 1.277 -1.930
706 N27 N NH1 0.000 5.242 1.545 -2.869
706 HN27 H H 0.000 5.583 0.887 -3.555
706 C28 C CH2 0.000 5.723 2.921 -2.715
706 H28A H H 0.000 5.547 3.510 -3.617
706 H28 H H 0.000 6.785 2.948 -2.464
706 C1 C CT 0.000 4.904 3.506 -1.551
706 C3 C CH3 0.000 5.827 3.915 -0.403
706 H3B H H 0.000 6.399 3.078 -0.092
706 H3A H H 0.000 6.479 4.684 -0.728
706 H3 H H 0.000 5.246 4.266 0.411
706 C2 C CH3 0.000 4.082 4.705 -2.027
706 H2B H H 0.000 3.458 4.410 -2.831
706 H2A H H 0.000 3.484 5.063 -1.230
706 H2 H H 0.000 4.734 5.474 -2.352
706 C8 C CR6 0.000 -0.174 -2.317 0.214
706 C7 C CR6 0.000 -1.542 -2.281 0.536
706 N6 N NRD6 0.000 -2.191 -3.399 0.820
706 C5 C CR16 0.000 -1.588 -4.571 0.822
706 H5 H H 0.000 -2.156 -5.461 1.064
706 C4 C CR16 0.000 -0.243 -4.686 0.520
706 H4 H H 0.000 0.236 -5.658 0.526
706 C9 C CR16 0.000 0.486 -3.551 0.209
706 H9 H H 0.000 1.540 -3.617 -0.031
706 N14 N NH1 0.000 -2.212 -1.073 0.551
706 HN14 H H 0.000 -1.704 -0.211 0.412
706 C15 C CH2 0.000 -3.661 -1.042 0.770
706 H15 H H 0.000 -3.891 -1.486 1.741
706 H15A H H 0.000 -4.159 -1.612 -0.017
706 C16 C CR6 0.000 -4.143 0.386 0.742
706 C21 C CR16 0.000 -4.196 1.141 1.903
706 H21 H H 0.000 -3.893 0.712 2.850
706 C20 C CR16 0.000 -4.639 2.448 1.837
706 H20 H H 0.000 -4.677 3.047 2.739
706 N19 N NRD6 0.000 -5.018 2.975 0.688
706 C18 C CR16 0.000 -4.986 2.285 -0.434
706 H18 H H 0.000 -5.306 2.751 -1.358
706 C17 C CR16 0.000 -4.549 0.974 -0.446
706 H17 H H 0.000 -4.525 0.413 -1.372
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
706 O11 n/a C10 START
706 C10 O11 C8 .
706 N12 C10 C13 .
706 HN12 N12 . .
706 C13 N12 C24 .
706 C22 C13 H22 .
706 H22 C22 . .
706 C24 C13 C23 .
706 H24 C24 . .
706 C23 C24 C25 .
706 H23 C23 . .
706 C25 C23 C1 .
706 C26 C25 N27 .
706 N27 C26 C28 .
706 HN27 N27 . .
706 C28 N27 H28 .
706 H28A C28 . .
706 H28 C28 . .
706 C1 C25 C2 .
706 C3 C1 H3 .
706 H3B C3 . .
706 H3A C3 . .
706 H3 C3 . .
706 C2 C1 H2 .
706 H2B C2 . .
706 H2A C2 . .
706 H2 C2 . .
706 C8 C10 C7 .
706 C7 C8 N14 .
706 N6 C7 C5 .
706 C5 N6 C4 .
706 H5 C5 . .
706 C4 C5 C9 .
706 H4 C4 . .
706 C9 C4 H9 .
706 H9 C9 . .
706 N14 C7 C15 .
706 HN14 N14 . .
706 C15 N14 C16 .
706 H15 C15 . .
706 H15A C15 . .
706 C16 C15 C21 .
706 C21 C16 C20 .
706 H21 C21 . .
706 C20 C21 N19 .
706 H20 C20 . .
706 N19 C20 C18 .
706 C18 N19 C17 .
706 H18 C18 . .
706 C17 C18 H17 .
706 H17 C17 . END
706 C1 C28 . ADD
706 C26 C22 . ADD
706 C8 C9 . ADD
706 C16 C17 . 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
706 C2 C1 single 1.524 0.020
706 C3 C1 single 1.524 0.020
706 C1 C28 single 1.524 0.020
706 C1 C25 single 1.500 0.020
706 C28 N27 single 1.450 0.020
706 N27 C26 single 1.350 0.020
706 C26 C22 double 1.390 0.020
706 C26 C25 single 1.487 0.020
706 C22 C13 single 1.390 0.020
706 C25 C23 double 1.390 0.020
706 C23 C24 single 1.390 0.020
706 C24 C13 double 1.390 0.020
706 C13 N12 single 1.350 0.020
706 N12 C10 single 1.330 0.020
706 C10 O11 double 1.220 0.020
706 C8 C10 single 1.500 0.020
706 C8 C9 double 1.390 0.020
706 C7 C8 single 1.487 0.020
706 C9 C4 single 1.390 0.020
706 C4 C5 double 1.390 0.020
706 C5 N6 single 1.337 0.020
706 N6 C7 double 1.350 0.020
706 N14 C7 single 1.350 0.020
706 C15 N14 single 1.450 0.020
706 C16 C15 single 1.511 0.020
706 C16 C17 double 1.390 0.020
706 C21 C16 single 1.390 0.020
706 C17 C18 single 1.390 0.020
706 C18 N19 double 1.337 0.020
706 N19 C20 single 1.337 0.020
706 C20 C21 double 1.390 0.020
706 H2 C2 single 1.059 0.020
706 H2A C2 single 1.059 0.020
706 H2B C2 single 1.059 0.020
706 H3 C3 single 1.059 0.020
706 H3A C3 single 1.059 0.020
706 H3B C3 single 1.059 0.020
706 H28 C28 single 1.092 0.020
706 H28A C28 single 1.092 0.020
706 HN27 N27 single 1.010 0.020
706 H22 C22 single 1.083 0.020
706 H23 C23 single 1.083 0.020
706 H24 C24 single 1.083 0.020
706 HN12 N12 single 1.010 0.020
706 H9 C9 single 1.083 0.020
706 H4 C4 single 1.083 0.020
706 H5 C5 single 1.083 0.020
706 HN14 N14 single 1.010 0.020
706 H15 C15 single 1.092 0.020
706 H15A C15 single 1.092 0.020
706 H17 C17 single 1.083 0.020
706 H18 C18 single 1.083 0.020
706 H20 C20 single 1.083 0.020
706 H21 C21 single 1.083 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
706 O11 C10 N12 123.000 3.000
706 O11 C10 C8 120.500 3.000
706 N12 C10 C8 120.000 3.000
706 C10 N12 HN12 120.000 3.000
706 C10 N12 C13 120.000 3.000
706 HN12 N12 C13 120.000 3.000
706 N12 C13 C22 120.000 3.000
706 N12 C13 C24 120.000 3.000
706 C22 C13 C24 120.000 3.000
706 C13 C22 H22 120.000 3.000
706 C13 C22 C26 120.000 3.000
706 H22 C22 C26 120.000 3.000
706 C13 C24 H24 120.000 3.000
706 C13 C24 C23 120.000 3.000
706 H24 C24 C23 120.000 3.000
706 C24 C23 H23 120.000 3.000
706 C24 C23 C25 120.000 3.000
706 H23 C23 C25 120.000 3.000
706 C23 C25 C26 120.000 3.000
706 C23 C25 C1 120.000 3.000
706 C26 C25 C1 120.000 3.000
706 C25 C26 N27 120.000 3.000
706 C25 C26 C22 120.000 3.000
706 N27 C26 C22 120.000 3.000
706 C26 N27 HN27 120.000 3.000
706 C26 N27 C28 120.000 3.000
706 HN27 N27 C28 118.500 3.000
706 N27 C28 H28A 109.470 3.000
706 N27 C28 H28 109.470 3.000
706 N27 C28 C1 109.500 3.000
706 H28A C28 H28 107.900 3.000
706 H28A C28 C1 109.470 3.000
706 H28 C28 C1 109.470 3.000
706 C25 C1 C3 109.500 3.000
706 C25 C1 C2 109.500 3.000
706 C25 C1 C28 109.500 3.000
706 C3 C1 C2 111.000 3.000
706 C3 C1 C28 111.000 3.000
706 C2 C1 C28 111.000 3.000
706 C1 C3 H3B 109.470 3.000
706 C1 C3 H3A 109.470 3.000
706 C1 C3 H3 109.470 3.000
706 H3B C3 H3A 109.470 3.000
706 H3B C3 H3 109.470 3.000
706 H3A C3 H3 109.470 3.000
706 C1 C2 H2B 109.470 3.000
706 C1 C2 H2A 109.470 3.000
706 C1 C2 H2 109.470 3.000
706 H2B C2 H2A 109.470 3.000
706 H2B C2 H2 109.470 3.000
706 H2A C2 H2 109.470 3.000
706 C10 C8 C7 120.000 3.000
706 C10 C8 C9 120.000 3.000
706 C7 C8 C9 120.000 3.000
706 C8 C7 N6 120.000 3.000
706 C8 C7 N14 120.000 3.000
706 N6 C7 N14 120.000 3.000
706 C7 N6 C5 120.000 3.000
706 N6 C5 H5 120.000 3.000
706 N6 C5 C4 120.000 3.000
706 H5 C5 C4 120.000 3.000
706 C5 C4 H4 120.000 3.000
706 C5 C4 C9 120.000 3.000
706 H4 C4 C9 120.000 3.000
706 C4 C9 H9 120.000 3.000
706 C4 C9 C8 120.000 3.000
706 H9 C9 C8 120.000 3.000
706 C7 N14 HN14 120.000 3.000
706 C7 N14 C15 120.000 3.000
706 HN14 N14 C15 118.500 3.000
706 N14 C15 H15 109.470 3.000
706 N14 C15 H15A 109.470 3.000
706 N14 C15 C16 109.500 3.000
706 H15 C15 H15A 107.900 3.000
706 H15 C15 C16 109.470 3.000
706 H15A C15 C16 109.470 3.000
706 C15 C16 C21 120.000 3.000
706 C15 C16 C17 120.000 3.000
706 C21 C16 C17 120.000 3.000
706 C16 C21 H21 120.000 3.000
706 C16 C21 C20 120.000 3.000
706 H21 C21 C20 120.000 3.000
706 C21 C20 H20 120.000 3.000
706 C21 C20 N19 120.000 3.000
706 H20 C20 N19 120.000 3.000
706 C20 N19 C18 120.000 3.000
706 N19 C18 H18 120.000 3.000
706 N19 C18 C17 120.000 3.000
706 H18 C18 C17 120.000 3.000
706 C18 C17 H17 120.000 3.000
706 C18 C17 C16 120.000 3.000
706 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
706 CONST_1 O11 C10 N12 C13 0.000 0.000 0
706 var_1 C10 N12 C13 C24 33.482 20.000 1
706 CONST_2 N12 C13 C22 C26 180.000 0.000 0
706 CONST_3 N12 C13 C24 C23 180.000 0.000 0
706 CONST_4 C13 C24 C23 C25 0.000 0.000 0
706 CONST_5 C24 C23 C25 C1 180.000 0.000 0
706 CONST_6 C23 C25 C26 N27 180.000 0.000 0
706 CONST_7 C25 C26 C22 C13 0.000 0.000 0
706 var_2 C25 C26 N27 C28 0.000 20.000 1
706 var_3 C26 N27 C28 C1 0.000 20.000 3
706 var_4 C23 C25 C1 C2 -60.000 20.000 1
706 var_5 C25 C1 C28 N27 0.000 20.000 1
706 var_6 C25 C1 C3 H3 -61.697 20.000 1
706 var_7 C25 C1 C2 H2 -178.315 20.000 1
706 var_8 O11 C10 C8 C7 5.548 20.000 1
706 CONST_8 C10 C8 C9 C4 180.000 0.000 0
706 CONST_9 C10 C8 C7 N14 0.000 0.000 0
706 CONST_10 C8 C7 N6 C5 0.000 0.000 0
706 CONST_11 C7 N6 C5 C4 0.000 0.000 0
706 CONST_12 N6 C5 C4 C9 0.000 0.000 0
706 CONST_13 C5 C4 C9 C8 0.000 0.000 0
706 var_9 C8 C7 N14 C15 174.619 20.000 1
706 var_10 C7 N14 C15 C16 179.966 20.000 3
706 var_11 N14 C15 C16 C21 -90.213 20.000 2
706 CONST_14 C15 C16 C17 C18 180.000 0.000 0
706 CONST_15 C15 C16 C21 C20 180.000 0.000 0
706 CONST_16 C16 C21 C20 N19 0.000 0.000 0
706 CONST_17 C21 C20 N19 C18 0.000 0.000 0
706 CONST_18 C20 N19 C18 C17 0.000 0.000 0
706 CONST_19 N19 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
706 chir_01 C1 C2 C3 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
706 plan-1 N27 0.020
706 plan-1 C28 0.020
706 plan-1 C26 0.020
706 plan-1 HN27 0.020
706 plan-2 C26 0.020
706 plan-2 N27 0.020
706 plan-2 C22 0.020
706 plan-2 C25 0.020
706 plan-2 C23 0.020
706 plan-2 C24 0.020
706 plan-2 C13 0.020
706 plan-2 H22 0.020
706 plan-2 C1 0.020
706 plan-2 H23 0.020
706 plan-2 H24 0.020
706 plan-2 N12 0.020
706 plan-2 HN27 0.020
706 plan-2 HN12 0.020
706 plan-3 N12 0.020
706 plan-3 C13 0.020
706 plan-3 C10 0.020
706 plan-3 HN12 0.020
706 plan-4 C10 0.020
706 plan-4 N12 0.020
706 plan-4 O11 0.020
706 plan-4 C8 0.020
706 plan-4 HN12 0.020
706 plan-5 C8 0.020
706 plan-5 C10 0.020
706 plan-5 C9 0.020
706 plan-5 C7 0.020
706 plan-5 C4 0.020
706 plan-5 C5 0.020
706 plan-5 N6 0.020
706 plan-5 H9 0.020
706 plan-5 H4 0.020
706 plan-5 H5 0.020
706 plan-5 N14 0.020
706 plan-5 HN14 0.020
706 plan-6 N14 0.020
706 plan-6 C7 0.020
706 plan-6 C15 0.020
706 plan-6 HN14 0.020
706 plan-7 C16 0.020
706 plan-7 C15 0.020
706 plan-7 C17 0.020
706 plan-7 C21 0.020
706 plan-7 C18 0.020
706 plan-7 N19 0.020
706 plan-7 C20 0.020
706 plan-7 H17 0.020
706 plan-7 H18 0.020
706 plan-7 H20 0.020
706 plan-7 H21 0.020
# ------------------------------------------------------
|
