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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
DR1 DR1 '5-METHYL-5H-INDOLO[3,2-B]QUINOLINE ' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR1
#
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
DR1 C18 C CH3 0.000 0.000 0.000 0.000
DR1 H181 H H 0.000 0.573 -0.512 0.729
DR1 H182 H H 0.000 0.103 -0.487 -0.935
DR1 H183 H H 0.000 0.344 0.998 -0.082
DR1 N16 N NR6 0.000 -1.410 0.000 0.398
DR1 C17 C CR66 0.000 -1.739 0.000 1.727
DR1 C5 C CR66 0.000 -3.094 0.000 2.123
DR1 C4 C CR16 0.000 -3.418 0.000 3.492
DR1 HC4 H H 0.000 -4.454 0.000 3.806
DR1 C3 C CR16 0.000 -2.423 0.000 4.423
DR1 HC3 H H 0.000 -2.674 0.000 5.476
DR1 C2 C CR16 0.000 -1.088 0.000 4.034
DR1 HC2 H H 0.000 -0.312 0.000 4.789
DR1 C1 C CR16 0.000 -0.742 0.000 2.703
DR1 HC1 H H 0.000 0.302 0.000 2.414
DR1 C15 C CR56 0.000 -2.382 0.004 -0.561
DR1 C7 C CR56 0.000 -3.755 0.000 -0.202
DR1 C6 C CR16 0.000 -4.108 0.000 1.148
DR1 HC6 H H 0.000 -5.151 0.000 1.441
DR1 C14 C CR56 0.000 -2.340 0.000 -1.967
DR1 C9 C CR56 0.000 -3.739 0.000 -2.408
DR1 N8 N NRD5 0.000 -4.507 0.000 -1.319
DR1 C13 C CR16 0.000 -1.320 0.000 -2.927
DR1 H13 H H 0.000 -0.281 0.000 -2.620
DR1 C12 C CR16 0.000 -1.644 0.000 -4.251
DR1 H12 H H 0.000 -0.852 0.000 -4.990
DR1 C11 C CR16 0.000 -2.970 0.000 -4.674
DR1 H11 H H 0.000 -3.185 0.000 -5.735
DR1 C10 C CR16 0.000 -4.004 0.000 -3.789
DR1 H10 H H 0.000 -5.026 0.000 -4.147
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
DR1 C18 n/a N16 START
DR1 H181 C18 . .
DR1 H182 C18 . .
DR1 H183 C18 . .
DR1 N16 C18 C15 .
DR1 C17 N16 C1 .
DR1 C5 C17 C4 .
DR1 C4 C5 C3 .
DR1 HC4 C4 . .
DR1 C3 C4 C2 .
DR1 HC3 C3 . .
DR1 C2 C3 HC2 .
DR1 HC2 C2 . .
DR1 C1 C17 HC1 .
DR1 HC1 C1 . .
DR1 C15 N16 C14 .
DR1 C7 C15 C6 .
DR1 C6 C7 HC6 .
DR1 HC6 C6 . .
DR1 C14 C15 C13 .
DR1 C9 C14 N8 .
DR1 N8 C9 . .
DR1 C13 C14 C12 .
DR1 H13 C13 . .
DR1 C12 C13 C11 .
DR1 H12 C12 . .
DR1 C11 C12 C10 .
DR1 H11 C11 . .
DR1 C10 C11 H10 .
DR1 H10 C10 . END
DR1 C1 C2 . ADD
DR1 C5 C6 . ADD
DR1 C7 N8 . ADD
DR1 C9 C10 . 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
DR1 C1 C2 double 1.390 0.020
DR1 C1 C17 single 1.390 0.020
DR1 HC1 C1 single 1.083 0.020
DR1 C2 C3 single 1.390 0.020
DR1 HC2 C2 single 1.083 0.020
DR1 C3 C4 double 1.390 0.020
DR1 HC3 C3 single 1.083 0.020
DR1 C4 C5 single 1.390 0.020
DR1 HC4 C4 single 1.083 0.020
DR1 C5 C6 single 1.390 0.020
DR1 C5 C17 double 1.490 0.020
DR1 C6 C7 double 1.390 0.020
DR1 HC6 C6 single 1.083 0.020
DR1 C7 N8 single 1.350 0.020
DR1 C7 C15 single 1.490 0.020
DR1 N8 C9 double 1.350 0.020
DR1 C9 C10 single 1.390 0.020
DR1 C9 C14 single 1.490 0.020
DR1 C10 C11 double 1.390 0.020
DR1 H10 C10 single 1.083 0.020
DR1 C11 C12 single 1.390 0.020
DR1 H11 C11 single 1.083 0.020
DR1 C12 C13 double 1.390 0.020
DR1 H12 C12 single 1.083 0.020
DR1 C13 C14 single 1.390 0.020
DR1 H13 C13 single 1.083 0.020
DR1 C14 C15 double 1.490 0.020
DR1 C15 N16 single 1.337 0.020
DR1 C17 N16 single 1.410 0.020
DR1 N16 C18 single 1.465 0.020
DR1 H181 C18 single 1.059 0.020
DR1 H182 C18 single 1.059 0.020
DR1 H183 C18 single 1.059 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
DR1 H181 C18 H182 109.470 3.000
DR1 H181 C18 H183 109.470 3.000
DR1 H182 C18 H183 109.470 3.000
DR1 H181 C18 N16 109.470 3.000
DR1 H182 C18 N16 109.470 3.000
DR1 H183 C18 N16 109.470 3.000
DR1 C18 N16 C17 120.000 3.000
DR1 C18 N16 C15 120.000 3.000
DR1 C17 N16 C15 120.000 3.000
DR1 N16 C17 C5 120.000 3.000
DR1 N16 C17 C1 120.000 3.000
DR1 C5 C17 C1 120.000 3.000
DR1 C17 C5 C4 120.000 3.000
DR1 C17 C5 C6 120.000 3.000
DR1 C4 C5 C6 120.000 3.000
DR1 C5 C4 HC4 120.000 3.000
DR1 C5 C4 C3 120.000 3.000
DR1 HC4 C4 C3 120.000 3.000
DR1 C4 C3 HC3 120.000 3.000
DR1 C4 C3 C2 120.000 3.000
DR1 HC3 C3 C2 120.000 3.000
DR1 C3 C2 HC2 120.000 3.000
DR1 C3 C2 C1 120.000 3.000
DR1 HC2 C2 C1 120.000 3.000
DR1 C17 C1 HC1 120.000 3.000
DR1 C17 C1 C2 120.000 3.000
DR1 HC1 C1 C2 120.000 3.000
DR1 N16 C15 C7 120.000 3.000
DR1 N16 C15 C14 120.000 3.000
DR1 C7 C15 C14 120.000 3.000
DR1 C15 C7 C6 120.000 3.000
DR1 C15 C7 N8 108.000 3.000
DR1 C6 C7 N8 132.000 3.000
DR1 C7 C6 HC6 120.000 3.000
DR1 C7 C6 C5 120.000 3.000
DR1 HC6 C6 C5 120.000 3.000
DR1 C15 C14 C9 120.000 3.000
DR1 C15 C14 C13 120.000 3.000
DR1 C9 C14 C13 120.000 3.000
DR1 C14 C9 N8 108.000 3.000
DR1 C14 C9 C10 120.000 3.000
DR1 N8 C9 C10 132.000 3.000
DR1 C9 N8 C7 108.000 3.000
DR1 C14 C13 H13 120.000 3.000
DR1 C14 C13 C12 120.000 3.000
DR1 H13 C13 C12 120.000 3.000
DR1 C13 C12 H12 120.000 3.000
DR1 C13 C12 C11 120.000 3.000
DR1 H12 C12 C11 120.000 3.000
DR1 C12 C11 H11 120.000 3.000
DR1 C12 C11 C10 120.000 3.000
DR1 H11 C11 C10 120.000 3.000
DR1 C11 C10 H10 120.000 3.000
DR1 C11 C10 C9 120.000 3.000
DR1 H10 C10 C9 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
DR1 var_1 H183 C18 N16 C15 90.628 20.000 1
DR1 CONST_1 C18 N16 C17 C1 0.000 0.000 0
DR1 CONST_2 N16 C17 C5 C4 180.000 0.000 0
DR1 CONST_3 C17 C5 C6 C7 0.000 0.000 0
DR1 CONST_4 C17 C5 C4 C3 0.000 0.000 0
DR1 CONST_5 C5 C4 C3 C2 0.000 0.000 0
DR1 CONST_6 C4 C3 C2 C1 0.000 0.000 0
DR1 CONST_7 N16 C17 C1 C2 180.000 0.000 0
DR1 CONST_8 C17 C1 C2 C3 0.000 0.000 0
DR1 CONST_9 C18 N16 C15 C14 0.000 0.000 0
DR1 CONST_10 N16 C15 C7 C6 0.000 0.000 0
DR1 CONST_11 C15 C7 N8 C9 0.000 0.000 0
DR1 CONST_12 C15 C7 C6 C5 0.000 0.000 0
DR1 CONST_13 N16 C15 C14 C13 0.000 0.000 0
DR1 CONST_14 C15 C14 C9 N8 0.000 0.000 0
DR1 CONST_15 C14 C9 C10 C11 0.000 0.000 0
DR1 CONST_16 C14 C9 N8 C7 0.000 0.000 0
DR1 CONST_17 C15 C14 C13 C12 180.000 0.000 0
DR1 CONST_18 C14 C13 C12 C11 0.000 0.000 0
DR1 CONST_19 C13 C12 C11 C10 0.000 0.000 0
DR1 CONST_20 C12 C11 C10 C9 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
DR1 plan-1 C1 0.020
DR1 plan-1 C2 0.020
DR1 plan-1 C17 0.020
DR1 plan-1 HC1 0.020
DR1 plan-1 C3 0.020
DR1 plan-1 C4 0.020
DR1 plan-1 HC2 0.020
DR1 plan-1 HC3 0.020
DR1 plan-1 C5 0.020
DR1 plan-1 HC4 0.020
DR1 plan-1 C6 0.020
DR1 plan-1 N16 0.020
DR1 plan-1 C7 0.020
DR1 plan-1 HC6 0.020
DR1 plan-1 N8 0.020
DR1 plan-1 C15 0.020
DR1 plan-1 C9 0.020
DR1 plan-1 C10 0.020
DR1 plan-1 C14 0.020
DR1 plan-1 C11 0.020
DR1 plan-1 C12 0.020
DR1 plan-1 C13 0.020
DR1 plan-1 H10 0.020
DR1 plan-1 H11 0.020
DR1 plan-1 H12 0.020
DR1 plan-1 H13 0.020
DR1 plan-1 C18 0.020
# ------------------------------------------------------
|
