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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
2CY 2CY '5-[3-(3-fluorophenoxy)propoxy]quinaz' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CY
#
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
2CY F24 F F 0.000 0.000 0.000 0.000
2CY C22 C CR6 0.000 -1.194 -0.632 -0.004
2CY C21 C CR16 0.000 -1.245 -2.015 -0.008
2CY H21 H H 0.000 -0.328 -2.591 -0.009
2CY C20 C CR16 0.000 -2.467 -2.663 -0.011
2CY H20 H H 0.000 -2.505 -3.745 -0.014
2CY C19 C CR16 0.000 -3.638 -1.932 -0.009
2CY H19 H H 0.000 -4.594 -2.441 -0.012
2CY C23 C CR16 0.000 -2.365 0.105 -0.008
2CY H23 H H 0.000 -2.325 1.187 -0.014
2CY C18 C CR6 0.000 -3.591 -0.545 -0.005
2CY O17 O O2 0.000 -4.743 0.175 -0.005
2CY C16 C CH2 0.000 -5.968 -0.561 -0.002
2CY H16 H H 0.000 -6.012 -1.189 0.891
2CY H16A H H 0.000 -6.015 -1.191 -0.892
2CY C15 C CH2 0.000 -7.148 0.414 -0.001
2CY H15 H H 0.000 -7.101 1.042 -0.893
2CY H15A H H 0.000 -7.098 1.045 0.889
2CY C14 C CH2 0.000 -8.459 -0.374 0.002
2CY H14 H H 0.000 -8.504 -1.002 0.894
2CY H14A H H 0.000 -8.506 -1.004 -0.888
2CY O13 O O2 0.000 -9.562 0.536 0.003
2CY C7 C CR6 0.000 -10.807 -0.004 0.005
2CY C8 C CR16 0.000 -10.973 -1.375 0.007
2CY H8 H H 0.000 -10.103 -2.021 0.006
2CY C9 C CR16 0.000 -12.245 -1.934 0.009
2CY H9 H H 0.000 -12.352 -3.012 0.010
2CY C10 C CR16 0.000 -13.360 -1.150 0.010
2CY H10 H H 0.000 -14.343 -1.605 0.013
2CY C6 C CR66 0.000 -13.232 0.245 0.008
2CY N1 N NRD6 0.000 -14.302 1.055 0.009
2CY C5 C CR66 0.000 -11.940 0.824 0.006
2CY C4 C CR6 0.000 -11.836 2.236 0.004
2CY N12 N NH2 0.000 -10.604 2.854 0.001
2CY HN1B H H 0.000 -9.782 2.360 -0.329
2CY HN12 H H 0.000 -10.507 3.809 0.329
2CY N3 N NRD6 0.000 -12.953 2.949 0.005
2CY C2 C CR6 0.000 -14.149 2.365 0.007
2CY N11 N NH2 0.000 -15.277 3.164 0.006
2CY HN1A H H 0.000 -15.192 4.176 0.005
2CY HN11 H H 0.000 -16.203 2.748 0.007
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
2CY F24 n/a C22 START
2CY C22 F24 C23 .
2CY C21 C22 C20 .
2CY H21 C21 . .
2CY C20 C21 C19 .
2CY H20 C20 . .
2CY C19 C20 H19 .
2CY H19 C19 . .
2CY C23 C22 C18 .
2CY H23 C23 . .
2CY C18 C23 O17 .
2CY O17 C18 C16 .
2CY C16 O17 C15 .
2CY H16 C16 . .
2CY H16A C16 . .
2CY C15 C16 C14 .
2CY H15 C15 . .
2CY H15A C15 . .
2CY C14 C15 O13 .
2CY H14 C14 . .
2CY H14A C14 . .
2CY O13 C14 C7 .
2CY C7 O13 C5 .
2CY C8 C7 C9 .
2CY H8 C8 . .
2CY C9 C8 C10 .
2CY H9 C9 . .
2CY C10 C9 C6 .
2CY H10 C10 . .
2CY C6 C10 N1 .
2CY N1 C6 . .
2CY C5 C7 C4 .
2CY C4 C5 N3 .
2CY N12 C4 HN12 .
2CY HN1B N12 . .
2CY HN12 N12 . .
2CY N3 C4 C2 .
2CY C2 N3 N11 .
2CY N11 C2 HN11 .
2CY HN1A N11 . .
2CY HN11 N11 . END
2CY N1 C2 . ADD
2CY C5 C6 . ADD
2CY C18 C19 . 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
2CY N1 C2 double 1.350 0.020
2CY N1 C6 single 1.350 0.020
2CY N11 C2 single 1.355 0.020
2CY C2 N3 single 1.350 0.020
2CY N3 C4 double 1.350 0.020
2CY C4 C5 single 1.490 0.020
2CY N12 C4 single 1.355 0.020
2CY C5 C6 double 1.490 0.020
2CY C5 C7 single 1.490 0.020
2CY C6 C10 single 1.390 0.020
2CY C8 C7 double 1.390 0.020
2CY C7 O13 single 1.370 0.020
2CY C9 C8 single 1.390 0.020
2CY H8 C8 single 1.083 0.020
2CY C10 C9 double 1.390 0.020
2CY H9 C9 single 1.083 0.020
2CY H10 C10 single 1.083 0.020
2CY HN11 N11 single 1.010 0.020
2CY HN1A N11 single 1.010 0.020
2CY HN12 N12 single 1.010 0.020
2CY HN1B N12 single 1.010 0.020
2CY O13 C14 single 1.426 0.020
2CY C14 C15 single 1.524 0.020
2CY H14 C14 single 1.092 0.020
2CY H14A C14 single 1.092 0.020
2CY C15 C16 single 1.524 0.020
2CY H15 C15 single 1.092 0.020
2CY H15A C15 single 1.092 0.020
2CY C16 O17 single 1.426 0.020
2CY H16 C16 single 1.092 0.020
2CY H16A C16 single 1.092 0.020
2CY O17 C18 single 1.370 0.020
2CY C18 C19 double 1.390 0.020
2CY C18 C23 single 1.390 0.020
2CY C19 C20 single 1.390 0.020
2CY H19 C19 single 1.083 0.020
2CY C20 C21 double 1.390 0.020
2CY H20 C20 single 1.083 0.020
2CY C21 C22 single 1.390 0.020
2CY H21 C21 single 1.083 0.020
2CY C23 C22 double 1.390 0.020
2CY C22 F24 single 1.345 0.020
2CY H23 C23 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
2CY F24 C22 C21 120.000 3.000
2CY F24 C22 C23 120.000 3.000
2CY C21 C22 C23 120.000 3.000
2CY C22 C21 H21 120.000 3.000
2CY C22 C21 C20 120.000 3.000
2CY H21 C21 C20 120.000 3.000
2CY C21 C20 H20 120.000 3.000
2CY C21 C20 C19 120.000 3.000
2CY H20 C20 C19 120.000 3.000
2CY C20 C19 H19 120.000 3.000
2CY C20 C19 C18 120.000 3.000
2CY H19 C19 C18 120.000 3.000
2CY C22 C23 H23 120.000 3.000
2CY C22 C23 C18 120.000 3.000
2CY H23 C23 C18 120.000 3.000
2CY C23 C18 O17 120.000 3.000
2CY C23 C18 C19 120.000 3.000
2CY O17 C18 C19 120.000 3.000
2CY C18 O17 C16 120.000 3.000
2CY O17 C16 H16 109.470 3.000
2CY O17 C16 H16A 109.470 3.000
2CY O17 C16 C15 109.470 3.000
2CY H16 C16 H16A 107.900 3.000
2CY H16 C16 C15 109.470 3.000
2CY H16A C16 C15 109.470 3.000
2CY C16 C15 H15 109.470 3.000
2CY C16 C15 H15A 109.470 3.000
2CY C16 C15 C14 111.000 3.000
2CY H15 C15 H15A 107.900 3.000
2CY H15 C15 C14 109.470 3.000
2CY H15A C15 C14 109.470 3.000
2CY C15 C14 H14 109.470 3.000
2CY C15 C14 H14A 109.470 3.000
2CY C15 C14 O13 109.470 3.000
2CY H14 C14 H14A 107.900 3.000
2CY H14 C14 O13 109.470 3.000
2CY H14A C14 O13 109.470 3.000
2CY C14 O13 C7 120.000 3.000
2CY O13 C7 C8 120.000 3.000
2CY O13 C7 C5 120.000 3.000
2CY C8 C7 C5 120.000 3.000
2CY C7 C8 H8 120.000 3.000
2CY C7 C8 C9 120.000 3.000
2CY H8 C8 C9 120.000 3.000
2CY C8 C9 H9 120.000 3.000
2CY C8 C9 C10 120.000 3.000
2CY H9 C9 C10 120.000 3.000
2CY C9 C10 H10 120.000 3.000
2CY C9 C10 C6 120.000 3.000
2CY H10 C10 C6 120.000 3.000
2CY C10 C6 N1 120.000 3.000
2CY C10 C6 C5 120.000 3.000
2CY N1 C6 C5 120.000 3.000
2CY C6 N1 C2 120.000 3.000
2CY C7 C5 C4 120.000 3.000
2CY C7 C5 C6 120.000 3.000
2CY C4 C5 C6 120.000 3.000
2CY C5 C4 N12 120.000 3.000
2CY C5 C4 N3 120.000 3.000
2CY N12 C4 N3 120.000 3.000
2CY C4 N12 HN1B 120.000 3.000
2CY C4 N12 HN12 120.000 3.000
2CY HN1B N12 HN12 120.000 3.000
2CY C4 N3 C2 120.000 3.000
2CY N3 C2 N11 120.000 3.000
2CY N3 C2 N1 120.000 3.000
2CY N11 C2 N1 120.000 3.000
2CY C2 N11 HN1A 120.000 3.000
2CY C2 N11 HN11 120.000 3.000
2CY HN1A N11 HN11 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
2CY CONST_1 F24 C22 C21 C20 180.000 0.000 0
2CY CONST_2 C22 C21 C20 C19 0.000 0.000 0
2CY CONST_3 C21 C20 C19 C18 0.000 0.000 0
2CY CONST_4 F24 C22 C23 C18 180.000 0.000 0
2CY CONST_5 C22 C23 C18 O17 180.000 0.000 0
2CY CONST_6 C23 C18 C19 C20 0.000 0.000 0
2CY var_1 C23 C18 O17 C16 179.992 20.000 1
2CY var_2 C18 O17 C16 C15 179.980 20.000 1
2CY var_3 O17 C16 C15 C14 179.994 20.000 3
2CY var_4 C16 C15 C14 O13 -179.997 20.000 3
2CY var_5 C15 C14 O13 C7 179.974 20.000 1
2CY var_6 C14 O13 C7 C5 179.958 20.000 1
2CY CONST_7 O13 C7 C8 C9 180.000 0.000 0
2CY CONST_8 C7 C8 C9 C10 0.000 0.000 0
2CY CONST_9 C8 C9 C10 C6 0.000 0.000 0
2CY CONST_10 C9 C10 C6 N1 180.000 0.000 0
2CY CONST_11 C10 C6 N1 C2 180.000 0.000 0
2CY CONST_12 C6 N1 C2 N3 0.000 0.000 0
2CY CONST_13 O13 C7 C5 C4 0.000 0.000 0
2CY CONST_14 C7 C5 C6 C10 0.000 0.000 0
2CY CONST_15 C7 C5 C4 N3 180.000 0.000 0
2CY CONST_16 C5 C4 N12 HN12 -157.869 0.000 0
2CY CONST_17 C5 C4 N3 C2 0.000 0.000 0
2CY CONST_18 C4 N3 C2 N11 180.000 0.000 0
2CY CONST_19 N3 C2 N11 HN11 179.954 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
2CY plan-1 N1 0.020
2CY plan-1 C2 0.020
2CY plan-1 C6 0.020
2CY plan-1 N3 0.020
2CY plan-1 C4 0.020
2CY plan-1 N11 0.020
2CY plan-1 C5 0.020
2CY plan-1 N12 0.020
2CY plan-1 C7 0.020
2CY plan-1 C8 0.020
2CY plan-1 C9 0.020
2CY plan-1 C10 0.020
2CY plan-1 O13 0.020
2CY plan-1 H8 0.020
2CY plan-1 H9 0.020
2CY plan-1 H10 0.020
2CY plan-1 HN1A 0.020
2CY plan-1 HN11 0.020
2CY plan-1 HN1B 0.020
2CY plan-1 HN12 0.020
2CY plan-2 N11 0.020
2CY plan-2 C2 0.020
2CY plan-2 HN11 0.020
2CY plan-2 HN1A 0.020
2CY plan-3 N12 0.020
2CY plan-3 C4 0.020
2CY plan-3 HN12 0.020
2CY plan-3 HN1B 0.020
2CY plan-4 C18 0.020
2CY plan-4 O17 0.020
2CY plan-4 C19 0.020
2CY plan-4 C23 0.020
2CY plan-4 C20 0.020
2CY plan-4 C21 0.020
2CY plan-4 C22 0.020
2CY plan-4 H19 0.020
2CY plan-4 H20 0.020
2CY plan-4 H21 0.020
2CY plan-4 F24 0.020
2CY plan-4 H23 0.020
# ------------------------------------------------------
|
