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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
D64 D64 '6-(4-methylphenyl)quinazoline-2,4-di' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D64
#
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
D64 N14 N NH2 0.000 0.000 0.000 0.000
D64 H141 H H 0.000 0.367 -0.062 -0.935
D64 H142 H H 0.000 -0.249 0.890 0.398
D64 C5 C CR6 0.000 -0.158 -1.111 0.720
D64 N4 N NRD6 0.000 -0.785 -1.035 1.917
D64 C3 C CR6 0.000 -0.981 -2.126 2.675
D64 N7 N NH2 0.000 -1.630 -2.019 3.873
D64 H7N2 H H 0.000 -2.570 -2.377 3.976
D64 H7N1 H H 0.000 -1.172 -1.580 4.662
D64 N6 N NRD6 0.000 0.316 -2.294 0.250
D64 C1 C CR66 0.000 0.155 -3.418 0.971
D64 C8 C CR16 0.000 0.651 -4.640 0.485
D64 H8 H H 0.000 1.150 -4.678 -0.475
D64 C9 C CR16 0.000 0.501 -5.806 1.243
D64 H9 H H 0.000 0.891 -6.746 0.870
D64 C12 C CR6 0.000 -0.151 -5.762 2.480
D64 C13 C CR16 0.000 -0.640 -4.528 2.958
D64 H13 H H 0.000 -1.138 -4.486 3.918
D64 C2 C CR66 0.000 -0.490 -3.362 2.208
D64 CAP C CR6 0.000 -0.303 -6.986 3.323
D64 C25 C CR16 0.000 -1.373 -7.876 3.228
D64 H25 H H 0.000 -2.153 -7.699 2.498
D64 C26 C CR16 0.000 -1.452 -8.997 4.069
D64 H26 H H 0.000 -2.287 -9.682 3.989
D64 C23 C CR16 0.000 0.704 -7.232 4.270
D64 H23 H H 0.000 1.540 -6.549 4.352
D64 C22 C CR16 0.000 0.640 -8.351 5.109
D64 H22 H H 0.000 1.426 -8.540 5.829
D64 C27 C CR6 0.000 -0.448 -9.221 5.007
D64 CAC C CH3 0.000 -0.531 -10.444 5.892
D64 HAC3 H H 0.000 -1.519 -10.549 6.260
D64 HAC2 H H 0.000 -0.270 -11.305 5.332
D64 HAC1 H H 0.000 0.139 -10.337 6.706
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
D64 N14 n/a C5 START
D64 H141 N14 . .
D64 H142 N14 . .
D64 C5 N14 N6 .
D64 N4 C5 C3 .
D64 C3 N4 N7 .
D64 N7 C3 H7N1 .
D64 H7N2 N7 . .
D64 H7N1 N7 . .
D64 N6 C5 C1 .
D64 C1 N6 C8 .
D64 C8 C1 C9 .
D64 H8 C8 . .
D64 C9 C8 C12 .
D64 H9 C9 . .
D64 C12 C9 CAP .
D64 C13 C12 C2 .
D64 H13 C13 . .
D64 C2 C13 . .
D64 CAP C12 C23 .
D64 C25 CAP C26 .
D64 H25 C25 . .
D64 C26 C25 H26 .
D64 H26 C26 . .
D64 C23 CAP C22 .
D64 H23 C23 . .
D64 C22 C23 C27 .
D64 H22 C22 . .
D64 C27 C22 CAC .
D64 CAC C27 HAC1 .
D64 HAC3 CAC . .
D64 HAC2 CAC . .
D64 HAC1 CAC . END
D64 C1 C2 . ADD
D64 C2 C3 . ADD
D64 C26 C27 . 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
D64 C1 C2 single 1.490 0.020
D64 C1 N6 double 1.350 0.020
D64 C8 C1 single 1.390 0.020
D64 C2 C3 double 1.490 0.020
D64 C2 C13 single 1.390 0.020
D64 C3 N4 single 1.350 0.020
D64 N7 C3 single 1.355 0.020
D64 N4 C5 double 1.350 0.020
D64 N6 C5 single 1.350 0.020
D64 C5 N14 single 1.355 0.020
D64 C9 C8 double 1.390 0.020
D64 C12 C9 single 1.390 0.020
D64 C13 C12 double 1.390 0.020
D64 CAP C12 single 1.487 0.020
D64 C22 C23 double 1.390 0.020
D64 C27 C22 single 1.390 0.020
D64 C23 CAP single 1.390 0.020
D64 C26 C25 single 1.390 0.020
D64 C25 CAP double 1.390 0.020
D64 C26 C27 double 1.390 0.020
D64 CAC C27 single 1.506 0.020
D64 H8 C8 single 1.083 0.020
D64 H13 C13 single 1.083 0.020
D64 H7N1 N7 single 1.010 0.020
D64 H7N2 N7 single 1.010 0.020
D64 H141 N14 single 1.010 0.020
D64 H142 N14 single 1.010 0.020
D64 H9 C9 single 1.083 0.020
D64 H22 C22 single 1.083 0.020
D64 H23 C23 single 1.083 0.020
D64 H25 C25 single 1.083 0.020
D64 H26 C26 single 1.083 0.020
D64 HAC1 CAC single 1.059 0.020
D64 HAC2 CAC single 1.059 0.020
D64 HAC3 CAC 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
D64 H141 N14 H142 120.000 3.000
D64 H141 N14 C5 120.000 3.000
D64 H142 N14 C5 120.000 3.000
D64 N14 C5 N4 120.000 3.000
D64 N14 C5 N6 120.000 3.000
D64 N4 C5 N6 120.000 3.000
D64 C5 N4 C3 120.000 3.000
D64 N4 C3 N7 120.000 3.000
D64 N4 C3 C2 120.000 3.000
D64 N7 C3 C2 120.000 3.000
D64 C3 N7 H7N2 120.000 3.000
D64 C3 N7 H7N1 120.000 3.000
D64 H7N2 N7 H7N1 120.000 3.000
D64 C5 N6 C1 120.000 3.000
D64 N6 C1 C8 120.000 3.000
D64 N6 C1 C2 120.000 3.000
D64 C8 C1 C2 120.000 3.000
D64 C1 C8 H8 120.000 3.000
D64 C1 C8 C9 120.000 3.000
D64 H8 C8 C9 120.000 3.000
D64 C8 C9 H9 120.000 3.000
D64 C8 C9 C12 120.000 3.000
D64 H9 C9 C12 120.000 3.000
D64 C9 C12 C13 120.000 3.000
D64 C9 C12 CAP 120.000 3.000
D64 C13 C12 CAP 120.000 3.000
D64 C12 C13 H13 120.000 3.000
D64 C12 C13 C2 120.000 3.000
D64 H13 C13 C2 120.000 3.000
D64 C13 C2 C1 120.000 3.000
D64 C13 C2 C3 120.000 3.000
D64 C1 C2 C3 120.000 3.000
D64 C12 CAP C25 120.000 3.000
D64 C12 CAP C23 120.000 3.000
D64 C25 CAP C23 120.000 3.000
D64 CAP C25 H25 120.000 3.000
D64 CAP C25 C26 120.000 3.000
D64 H25 C25 C26 120.000 3.000
D64 C25 C26 H26 120.000 3.000
D64 C25 C26 C27 120.000 3.000
D64 H26 C26 C27 120.000 3.000
D64 CAP C23 H23 120.000 3.000
D64 CAP C23 C22 120.000 3.000
D64 H23 C23 C22 120.000 3.000
D64 C23 C22 H22 120.000 3.000
D64 C23 C22 C27 120.000 3.000
D64 H22 C22 C27 120.000 3.000
D64 C22 C27 CAC 120.000 3.000
D64 C22 C27 C26 120.000 3.000
D64 CAC C27 C26 120.000 3.000
D64 C27 CAC HAC3 109.470 3.000
D64 C27 CAC HAC2 109.470 3.000
D64 C27 CAC HAC1 109.470 3.000
D64 HAC3 CAC HAC2 109.470 3.000
D64 HAC3 CAC HAC1 109.470 3.000
D64 HAC2 CAC HAC1 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
D64 CONST_1 H142 N14 C5 N6 -172.496 0.000 0
D64 CONST_2 N14 C5 N4 C3 180.000 0.000 0
D64 CONST_3 C5 N4 C3 N7 180.000 0.000 0
D64 CONST_4 N4 C3 N7 H7N1 -72.190 0.000 0
D64 CONST_5 N14 C5 N6 C1 180.000 0.000 0
D64 CONST_6 C5 N6 C1 C8 180.000 0.000 0
D64 CONST_7 N6 C1 C2 C13 180.000 0.000 0
D64 CONST_8 N6 C1 C8 C9 180.000 0.000 0
D64 CONST_9 C1 C8 C9 C12 0.000 0.000 0
D64 CONST_10 C8 C9 C12 CAP 180.000 0.000 0
D64 CONST_11 C9 C12 C13 C2 0.000 0.000 0
D64 CONST_12 C12 C13 C2 C1 0.000 0.000 0
D64 CONST_13 C13 C2 C3 N4 180.000 0.000 0
D64 CONST_14 C9 C12 CAP C23 180.000 0.000 0
D64 CONST_15 C12 CAP C25 C26 180.000 0.000 0
D64 CONST_16 CAP C25 C26 C27 0.000 0.000 0
D64 CONST_17 C25 C26 C27 C22 0.000 0.000 0
D64 CONST_18 C12 CAP C23 C22 180.000 0.000 0
D64 CONST_19 CAP C23 C22 C27 0.000 0.000 0
D64 CONST_20 C23 C22 C27 CAC 180.000 0.000 0
D64 var_1 C22 C27 CAC HAC1 16.896 20.000 1
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
D64 plan-1 C1 0.020
D64 plan-1 C2 0.020
D64 plan-1 N6 0.020
D64 plan-1 C8 0.020
D64 plan-1 C9 0.020
D64 plan-1 C12 0.020
D64 plan-1 C13 0.020
D64 plan-1 C3 0.020
D64 plan-1 N4 0.020
D64 plan-1 N7 0.020
D64 plan-1 C5 0.020
D64 plan-1 N14 0.020
D64 plan-1 H8 0.020
D64 plan-1 H9 0.020
D64 plan-1 CAP 0.020
D64 plan-1 H13 0.020
D64 plan-1 H7N2 0.020
D64 plan-1 H7N1 0.020
D64 plan-1 H141 0.020
D64 plan-1 H142 0.020
D64 plan-2 N7 0.020
D64 plan-2 C3 0.020
D64 plan-2 H7N1 0.020
D64 plan-2 H7N2 0.020
D64 plan-3 N14 0.020
D64 plan-3 C5 0.020
D64 plan-3 H141 0.020
D64 plan-3 H142 0.020
D64 plan-4 C26 0.020
D64 plan-4 C27 0.020
D64 plan-4 C25 0.020
D64 plan-4 H26 0.020
D64 plan-4 C22 0.020
D64 plan-4 C23 0.020
D64 plan-4 CAP 0.020
D64 plan-4 CAC 0.020
D64 plan-4 H22 0.020
D64 plan-4 H23 0.020
D64 plan-4 C12 0.020
D64 plan-4 H25 0.020
# ------------------------------------------------------
|
