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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
790 790 '1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHY' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_790
#
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
790 O21 O OP -0.666 0.000 0.000 0.000
790 P18 P P 0.000 -1.294 0.130 0.774
790 O19 O OP -0.666 -0.990 0.542 2.197
790 O20 O OP -0.666 -2.016 -1.199 0.778
790 O17 O O2 0.000 -2.226 1.243 0.079
790 C16 C CR6 0.000 -2.568 0.761 -1.145
790 C4 C CR6 0.000 -3.854 0.245 -1.355
790 N5 N NH1 0.000 -4.727 0.258 -0.267
790 HN5 H H 0.000 -4.444 0.276 0.703
790 C6 C CH2 0.000 -6.110 0.241 -0.735
790 H61 H H 0.000 -6.311 1.139 -1.323
790 H62 H H 0.000 -6.788 0.209 0.120
790 C1 C CH2 0.000 -6.324 -1.002 -1.607
790 H12 H H 0.000 -7.386 -1.139 -1.822
790 H11 H H 0.000 -5.939 -1.891 -1.105
790 C15 C CR16 0.000 -1.644 0.779 -2.172
790 H15 H H 0.000 -0.651 1.176 -2.000
790 C14 C CR16 0.000 -1.988 0.291 -3.418
790 H14 H H 0.000 -1.265 0.300 -4.224
790 C13 C CR16 0.000 -3.256 -0.209 -3.632
790 H13 H H 0.000 -3.525 -0.589 -4.610
790 C3 C CR6 0.000 -4.191 -0.230 -2.606
790 C2 C CH2 0.000 -5.562 -0.782 -2.915
790 H22 H H 0.000 -5.462 -1.732 -3.444
790 H21A H H 0.000 -6.108 -0.073 -3.542
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
790 O21 n/a P18 START
790 P18 O21 O17 .
790 O19 P18 . .
790 O20 P18 . .
790 O17 P18 C16 .
790 C16 O17 C15 .
790 C4 C16 N5 .
790 N5 C4 C6 .
790 HN5 N5 . .
790 C6 N5 C1 .
790 H61 C6 . .
790 H62 C6 . .
790 C1 C6 H11 .
790 H12 C1 . .
790 H11 C1 . .
790 C15 C16 C14 .
790 H15 C15 . .
790 C14 C15 C13 .
790 H14 C14 . .
790 C13 C14 C3 .
790 H13 C13 . .
790 C3 C13 C2 .
790 C2 C3 H21A .
790 H22 C2 . .
790 H21A C2 . END
790 C1 C2 . ADD
790 C3 C4 . 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
790 C1 C2 single 1.524 0.020
790 C1 C6 single 1.524 0.020
790 H11 C1 single 1.092 0.020
790 H12 C1 single 1.092 0.020
790 C2 C3 single 1.511 0.020
790 H21A C2 single 1.092 0.020
790 H22 C2 single 1.092 0.020
790 C3 C4 single 1.487 0.020
790 C3 C13 double 1.390 0.020
790 N5 C4 single 1.350 0.020
790 C4 C16 double 1.487 0.020
790 C6 N5 single 1.450 0.020
790 HN5 N5 single 1.010 0.020
790 H61 C6 single 1.092 0.020
790 H62 C6 single 1.092 0.020
790 C13 C14 single 1.390 0.020
790 H13 C13 single 1.083 0.020
790 C14 C15 double 1.390 0.020
790 H14 C14 single 1.083 0.020
790 C15 C16 single 1.390 0.020
790 H15 C15 single 1.083 0.020
790 C16 O17 single 1.370 0.020
790 O17 P18 single 1.610 0.020
790 O19 P18 deloc 1.510 0.020
790 O20 P18 deloc 1.510 0.020
790 P18 O21 deloc 1.510 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
790 O21 P18 O19 119.900 3.000
790 O21 P18 O20 119.900 3.000
790 O21 P18 O17 108.200 3.000
790 O19 P18 O20 119.900 3.000
790 O19 P18 O17 108.200 3.000
790 O20 P18 O17 108.200 3.000
790 P18 O17 C16 120.000 3.000
790 O17 C16 C4 120.000 3.000
790 O17 C16 C15 120.000 3.000
790 C4 C16 C15 120.000 3.000
790 C16 C4 N5 120.000 3.000
790 C16 C4 C3 120.000 3.000
790 N5 C4 C3 120.000 3.000
790 C4 N5 HN5 120.000 3.000
790 C4 N5 C6 120.000 3.000
790 HN5 N5 C6 118.500 3.000
790 N5 C6 H61 109.470 3.000
790 N5 C6 H62 109.470 3.000
790 N5 C6 C1 112.000 3.000
790 H61 C6 H62 107.900 3.000
790 H61 C6 C1 109.470 3.000
790 H62 C6 C1 109.470 3.000
790 C6 C1 H12 109.470 3.000
790 C6 C1 H11 109.470 3.000
790 C6 C1 C2 111.000 3.000
790 H12 C1 H11 107.900 3.000
790 H12 C1 C2 109.470 3.000
790 H11 C1 C2 109.470 3.000
790 C16 C15 H15 120.000 3.000
790 C16 C15 C14 120.000 3.000
790 H15 C15 C14 120.000 3.000
790 C15 C14 H14 120.000 3.000
790 C15 C14 C13 120.000 3.000
790 H14 C14 C13 120.000 3.000
790 C14 C13 H13 120.000 3.000
790 C14 C13 C3 120.000 3.000
790 H13 C13 C3 120.000 3.000
790 C13 C3 C2 120.000 3.000
790 C13 C3 C4 120.000 3.000
790 C2 C3 C4 120.000 3.000
790 C3 C2 H22 109.470 3.000
790 C3 C2 H21A 109.470 3.000
790 C3 C2 C1 109.470 3.000
790 H22 C2 H21A 107.900 3.000
790 H22 C2 C1 109.470 3.000
790 H21A C2 C1 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
790 var_1 O21 P18 O17 C16 65.644 20.000 1
790 var_2 P18 O17 C16 C15 -76.005 20.000 1
790 CONST_1 O17 C16 C4 N5 0.000 0.000 0
790 var_3 C16 C4 N5 C6 150.000 20.000 1
790 var_4 C4 N5 C6 C1 60.000 20.000 3
790 var_5 N5 C6 C1 C2 -60.000 20.000 3
790 var_6 C6 C1 C2 C3 30.000 20.000 3
790 CONST_2 O17 C16 C15 C14 180.000 0.000 0
790 CONST_3 C16 C15 C14 C13 0.000 0.000 0
790 CONST_4 C15 C14 C13 C3 0.000 0.000 0
790 CONST_5 C14 C13 C3 C2 180.000 0.000 0
790 CONST_6 C13 C3 C4 C16 0.000 0.000 0
790 var_7 C13 C3 C2 C1 180.000 20.000 2
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
790 plan-1 C3 0.020
790 plan-1 C2 0.020
790 plan-1 C4 0.020
790 plan-1 C13 0.020
790 plan-1 C14 0.020
790 plan-1 C15 0.020
790 plan-1 C16 0.020
790 plan-1 N5 0.020
790 plan-1 H13 0.020
790 plan-1 H14 0.020
790 plan-1 H15 0.020
790 plan-1 O17 0.020
790 plan-1 HN5 0.020
790 plan-2 N5 0.020
790 plan-2 C4 0.020
790 plan-2 C6 0.020
790 plan-2 HN5 0.020
# ------------------------------------------------------
|
