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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
242 242 '3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_242
#
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
242 F2 F F 0.000 0.000 0.000 0.000
242 C5 C CT 0.000 0.106 -1.188 0.663
242 F3 F F 0.000 1.374 -1.213 1.170
242 F1 F F 0.000 0.089 -2.151 -0.305
242 C34 C CR6 0.000 -0.954 -1.364 1.698
242 C33 C CR16 0.000 -2.298 -1.361 1.328
242 H33 H H 0.000 -2.581 -1.232 0.290
242 C35 C CR16 0.000 -0.600 -1.533 3.036
242 H35 H H 0.000 0.445 -1.536 3.323
242 C36 C CR16 0.000 -1.590 -1.699 4.005
242 H36 H H 0.000 -1.315 -1.831 5.044
242 C37 C CR16 0.000 -2.935 -1.696 3.634
242 H37 H H 0.000 -3.709 -1.825 4.380
242 C32 C CR6 0.000 -3.267 -1.527 2.302
242 N31 N NH1 0.000 -4.635 -1.523 1.926
242 HN31 H H 0.000 -4.819 -1.395 0.941
242 C29 C C 0.000 -5.765 -1.673 2.744
242 O30 O O 0.000 -5.697 -1.837 3.970
242 C18 C CR6 0.000 -7.039 -1.664 2.042
242 C17 C CR16 0.000 -8.195 -1.245 2.700
242 H17 H H 0.000 -8.143 -0.926 3.734
242 C19 C CR16 0.000 -7.104 -2.075 0.711
242 H19 H H 0.000 -6.207 -2.400 0.200
242 C20 C CR16 0.000 -8.326 -2.066 0.038
242 H20 H H 0.000 -8.376 -2.385 -0.996
242 C21 C CR6 0.000 -9.482 -1.647 0.696
242 C25 C CH3 0.000 -10.773 -1.651 -0.059
242 H253 H H 0.000 -11.073 -0.654 -0.246
242 H252 H H 0.000 -10.640 -2.160 -0.978
242 H251 H H 0.000 -11.513 -2.143 0.515
242 C16 C CR6 0.000 -9.420 -1.236 2.029
242 C9 C CR6 0.000 -10.604 -0.798 2.733
242 C8 C CR16 0.000 -11.383 -1.714 3.433
242 H8 H H 0.000 -11.103 -2.760 3.452
242 C2 C CR66 0.000 -12.533 -1.283 4.115
242 C10 C CR16 0.000 -10.972 0.543 2.716
242 H10 H H 0.000 -10.370 1.262 2.173
242 C11 C CR16 0.000 -12.118 0.965 3.397
242 H11 H H 0.000 -12.391 2.012 3.374
242 C3 C CR66 0.000 -12.916 0.069 4.105
242 N2 N NRD6 0.000 -14.013 0.493 4.755
242 C1 C CR6 0.000 -14.727 -0.443 5.414
242 N15 N NH2 0.000 -15.879 0.009 6.094
242 H152 H H 0.000 -15.900 0.927 6.540
242 H151 H H 0.000 -16.716 -0.571 6.153
242 N3 N NRD6 0.000 -14.461 -1.757 5.495
242 C4 C CR16 0.000 -13.355 -2.147 4.833
242 H4 H H 0.000 -13.089 -3.197 4.861
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
242 F2 n/a C5 START
242 C5 F2 C34 .
242 F3 C5 . .
242 F1 C5 . .
242 C34 C5 C35 .
242 C33 C34 H33 .
242 H33 C33 . .
242 C35 C34 C36 .
242 H35 C35 . .
242 C36 C35 C37 .
242 H36 C36 . .
242 C37 C36 C32 .
242 H37 C37 . .
242 C32 C37 N31 .
242 N31 C32 C29 .
242 HN31 N31 . .
242 C29 N31 C18 .
242 O30 C29 . .
242 C18 C29 C19 .
242 C17 C18 H17 .
242 H17 C17 . .
242 C19 C18 C20 .
242 H19 C19 . .
242 C20 C19 C21 .
242 H20 C20 . .
242 C21 C20 C16 .
242 C25 C21 H251 .
242 H253 C25 . .
242 H252 C25 . .
242 H251 C25 . .
242 C16 C21 C9 .
242 C9 C16 C10 .
242 C8 C9 C2 .
242 H8 C8 . .
242 C2 C8 . .
242 C10 C9 C11 .
242 H10 C10 . .
242 C11 C10 C3 .
242 H11 C11 . .
242 C3 C11 N2 .
242 N2 C3 C1 .
242 C1 N2 N3 .
242 N15 C1 H151 .
242 H152 N15 . .
242 H151 N15 . .
242 N3 C1 C4 .
242 C4 N3 H4 .
242 H4 C4 . END
242 C4 C2 . ADD
242 C2 C3 . ADD
242 C16 C17 . ADD
242 C32 C33 . 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
242 C4 N3 double 1.337 0.020
242 C4 C2 single 1.390 0.020
242 H4 C4 single 1.083 0.020
242 C2 C8 double 1.390 0.020
242 C2 C3 single 1.490 0.020
242 N2 C3 single 1.350 0.020
242 C3 C11 double 1.390 0.020
242 C1 N2 double 1.350 0.020
242 N3 C1 single 1.350 0.020
242 N15 C1 single 1.355 0.020
242 C8 C9 single 1.390 0.020
242 H8 C8 single 1.083 0.020
242 C9 C16 single 1.487 0.020
242 C10 C9 double 1.390 0.020
242 C11 C10 single 1.390 0.020
242 H10 C10 single 1.083 0.020
242 H11 C11 single 1.083 0.020
242 H151 N15 single 1.010 0.020
242 H152 N15 single 1.010 0.020
242 C16 C21 single 1.487 0.020
242 C16 C17 double 1.390 0.020
242 C17 C18 single 1.390 0.020
242 H17 C17 single 1.083 0.020
242 C19 C18 double 1.390 0.020
242 C18 C29 single 1.500 0.020
242 C20 C19 single 1.390 0.020
242 H19 C19 single 1.083 0.020
242 C21 C20 double 1.390 0.020
242 H20 C20 single 1.083 0.020
242 C25 C21 single 1.506 0.020
242 H251 C25 single 1.059 0.020
242 H252 C25 single 1.059 0.020
242 H253 C25 single 1.059 0.020
242 C29 N31 single 1.330 0.020
242 O30 C29 double 1.220 0.020
242 N31 C32 single 1.350 0.020
242 HN31 N31 single 1.010 0.020
242 C32 C37 double 1.390 0.020
242 C32 C33 single 1.390 0.020
242 C33 C34 double 1.390 0.020
242 H33 C33 single 1.083 0.020
242 C35 C34 single 1.390 0.020
242 C34 C5 single 1.500 0.020
242 C36 C35 double 1.390 0.020
242 H35 C35 single 1.083 0.020
242 C37 C36 single 1.390 0.020
242 H36 C36 single 1.083 0.020
242 H37 C37 single 1.083 0.020
242 F1 C5 single 1.320 0.020
242 C5 F2 single 1.320 0.020
242 F3 C5 single 1.320 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
242 F2 C5 F3 109.470 3.000
242 F2 C5 F1 109.470 3.000
242 F2 C5 C34 109.470 3.000
242 F3 C5 F1 109.470 3.000
242 F3 C5 C34 109.470 3.000
242 F1 C5 C34 109.470 3.000
242 C5 C34 C33 120.000 3.000
242 C5 C34 C35 120.000 3.000
242 C33 C34 C35 120.000 3.000
242 C34 C33 H33 120.000 3.000
242 C34 C33 C32 120.000 3.000
242 H33 C33 C32 120.000 3.000
242 C34 C35 H35 120.000 3.000
242 C34 C35 C36 120.000 3.000
242 H35 C35 C36 120.000 3.000
242 C35 C36 H36 120.000 3.000
242 C35 C36 C37 120.000 3.000
242 H36 C36 C37 120.000 3.000
242 C36 C37 H37 120.000 3.000
242 C36 C37 C32 120.000 3.000
242 H37 C37 C32 120.000 3.000
242 C37 C32 N31 120.000 3.000
242 C37 C32 C33 120.000 3.000
242 N31 C32 C33 120.000 3.000
242 C32 N31 HN31 120.000 3.000
242 C32 N31 C29 120.000 3.000
242 HN31 N31 C29 120.000 3.000
242 N31 C29 O30 123.000 3.000
242 N31 C29 C18 120.000 3.000
242 O30 C29 C18 120.500 3.000
242 C29 C18 C17 120.000 3.000
242 C29 C18 C19 120.000 3.000
242 C17 C18 C19 120.000 3.000
242 C18 C17 H17 120.000 3.000
242 C18 C17 C16 120.000 3.000
242 H17 C17 C16 120.000 3.000
242 C18 C19 H19 120.000 3.000
242 C18 C19 C20 120.000 3.000
242 H19 C19 C20 120.000 3.000
242 C19 C20 H20 120.000 3.000
242 C19 C20 C21 120.000 3.000
242 H20 C20 C21 120.000 3.000
242 C20 C21 C25 120.000 3.000
242 C20 C21 C16 120.000 3.000
242 C25 C21 C16 120.000 3.000
242 C21 C25 H253 109.470 3.000
242 C21 C25 H252 109.470 3.000
242 C21 C25 H251 109.470 3.000
242 H253 C25 H252 109.470 3.000
242 H253 C25 H251 109.470 3.000
242 H252 C25 H251 109.470 3.000
242 C21 C16 C9 120.000 3.000
242 C21 C16 C17 120.000 3.000
242 C9 C16 C17 120.000 3.000
242 C16 C9 C8 120.000 3.000
242 C16 C9 C10 120.000 3.000
242 C8 C9 C10 120.000 3.000
242 C9 C8 H8 120.000 3.000
242 C9 C8 C2 120.000 3.000
242 H8 C8 C2 120.000 3.000
242 C8 C2 C4 120.000 3.000
242 C8 C2 C3 120.000 3.000
242 C4 C2 C3 120.000 3.000
242 C9 C10 H10 120.000 3.000
242 C9 C10 C11 120.000 3.000
242 H10 C10 C11 120.000 3.000
242 C10 C11 H11 120.000 3.000
242 C10 C11 C3 120.000 3.000
242 H11 C11 C3 120.000 3.000
242 C11 C3 N2 120.000 3.000
242 C11 C3 C2 120.000 3.000
242 N2 C3 C2 120.000 3.000
242 C3 N2 C1 120.000 3.000
242 N2 C1 N15 120.000 3.000
242 N2 C1 N3 120.000 3.000
242 N15 C1 N3 120.000 3.000
242 C1 N15 H152 120.000 3.000
242 C1 N15 H151 120.000 3.000
242 H152 N15 H151 120.000 3.000
242 C1 N3 C4 120.000 3.000
242 N3 C4 H4 120.000 3.000
242 N3 C4 C2 120.000 3.000
242 H4 C4 C2 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
242 var_1 F2 C5 C34 C35 -119.988 20.000 1
242 CONST_1 C5 C34 C33 C32 180.000 0.000 0
242 CONST_2 C5 C34 C35 C36 180.000 0.000 0
242 CONST_3 C34 C35 C36 C37 0.000 0.000 0
242 CONST_4 C35 C36 C37 C32 0.000 0.000 0
242 CONST_5 C36 C37 C32 N31 180.000 0.000 0
242 CONST_6 C37 C32 C33 C34 0.000 0.000 0
242 var_2 C37 C32 N31 C29 -0.033 20.000 1
242 CONST_7 C32 N31 C29 C18 180.000 0.000 0
242 var_3 N31 C29 C18 C19 27.038 20.000 1
242 CONST_8 C29 C18 C17 C16 180.000 0.000 0
242 CONST_9 C29 C18 C19 C20 180.000 0.000 0
242 CONST_10 C18 C19 C20 C21 0.000 0.000 0
242 CONST_11 C19 C20 C21 C16 0.000 0.000 0
242 var_4 C20 C21 C25 H251 130.478 20.000 1
242 CONST_12 C20 C21 C16 C9 180.000 0.000 0
242 CONST_13 C21 C16 C17 C18 0.000 0.000 0
242 CONST_14 C21 C16 C9 C10 0.000 0.000 0
242 CONST_15 C16 C9 C8 C2 180.000 0.000 0
242 CONST_16 C9 C8 C2 C4 180.000 0.000 0
242 CONST_17 C8 C2 C3 C11 0.000 0.000 0
242 CONST_18 C16 C9 C10 C11 180.000 0.000 0
242 CONST_19 C9 C10 C11 C3 0.000 0.000 0
242 CONST_20 C10 C11 C3 N2 180.000 0.000 0
242 CONST_21 C11 C3 N2 C1 180.000 0.000 0
242 CONST_22 C3 N2 C1 N3 0.000 0.000 0
242 CONST_23 N2 C1 N15 H151 144.890 0.000 0
242 CONST_24 N2 C1 N3 C4 0.000 0.000 0
242 CONST_25 C1 N3 C4 C2 0.000 0.000 0
242 CONST_26 N3 C4 C2 C8 180.000 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
242 chir_01 C5 C34 F3 F1 negativ
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
242 plan-1 C4 0.020
242 plan-1 C2 0.020
242 plan-1 N3 0.020
242 plan-1 H4 0.020
242 plan-1 N2 0.020
242 plan-1 C1 0.020
242 plan-1 C3 0.020
242 plan-1 C8 0.020
242 plan-1 C9 0.020
242 plan-1 C10 0.020
242 plan-1 C11 0.020
242 plan-1 N15 0.020
242 plan-1 H8 0.020
242 plan-1 C16 0.020
242 plan-1 H10 0.020
242 plan-1 H11 0.020
242 plan-1 H152 0.020
242 plan-1 H151 0.020
242 plan-2 N15 0.020
242 plan-2 C1 0.020
242 plan-2 H151 0.020
242 plan-2 H152 0.020
242 plan-3 C16 0.020
242 plan-3 C9 0.020
242 plan-3 C17 0.020
242 plan-3 C21 0.020
242 plan-3 C18 0.020
242 plan-3 C19 0.020
242 plan-3 C20 0.020
242 plan-3 H17 0.020
242 plan-3 C29 0.020
242 plan-3 H19 0.020
242 plan-3 H20 0.020
242 plan-3 C25 0.020
242 plan-4 C29 0.020
242 plan-4 C18 0.020
242 plan-4 O30 0.020
242 plan-4 N31 0.020
242 plan-4 HN31 0.020
242 plan-5 N31 0.020
242 plan-5 C29 0.020
242 plan-5 C32 0.020
242 plan-5 HN31 0.020
242 plan-6 C32 0.020
242 plan-6 N31 0.020
242 plan-6 C33 0.020
242 plan-6 C37 0.020
242 plan-6 C34 0.020
242 plan-6 C35 0.020
242 plan-6 C36 0.020
242 plan-6 H33 0.020
242 plan-6 C5 0.020
242 plan-6 H35 0.020
242 plan-6 H36 0.020
242 plan-6 H37 0.020
242 plan-6 HN31 0.020
# ------------------------------------------------------
|
