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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
AFQ AFQ '6-amino-4-{2-[(cyclopentylmethyl)ami' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFQ
#
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
AFQ O16 O O 0.000 0.000 0.000 0.000
AFQ C2 C CR6 0.000 -1.040 0.622 0.121
AFQ C1 C CR66 0.000 -2.327 -0.069 0.259
AFQ C6 C CR66 0.000 -3.496 0.718 0.400
AFQ N5 N NRD6 0.000 -3.384 2.072 0.392
AFQ C4 C CR6 0.000 -2.223 2.661 0.262
AFQ N17 N NH2 0.000 -2.182 4.033 0.262
AFQ HN1A H H 0.000 -3.035 4.571 0.361
AFQ HN17 H H 0.000 -1.298 4.519 0.163
AFQ N3 N NR16 0.000 -1.050 1.974 0.126
AFQ HN3 H H 0.000 -0.156 2.496 0.025
AFQ C7 C CR16 0.000 -2.409 -1.461 0.268
AFQ H7 H H 0.000 -1.513 -2.061 0.166
AFQ C8 C CR56 0.000 -3.640 -2.068 0.408
AFQ N13 N NR15 0.000 -4.051 -3.394 0.450
AFQ HN13 H H 0.000 -3.440 -4.233 0.378
AFQ C12 C CR5 0.000 -5.408 -3.391 0.604
AFQ N14 N NH1 0.000 -6.196 -4.517 0.689
AFQ HN14 H H 0.000 -7.195 -4.427 0.803
AFQ C15 C CH3 0.000 -5.584 -5.846 0.614
AFQ H15B H H 0.000 -6.335 -6.589 0.697
AFQ H15A H H 0.000 -5.083 -5.956 -0.313
AFQ H15 H H 0.000 -4.887 -5.962 1.405
AFQ N11 N NRD5 0.000 -5.850 -2.159 0.659
AFQ C9 C CR56 0.000 -4.811 -1.292 0.543
AFQ C10 C CR6 0.000 -4.733 0.101 0.540
AFQ C18 C CH2 0.000 -5.983 0.929 0.684
AFQ H18 H H 0.000 -5.739 1.872 1.179
AFQ H18A H H 0.000 -6.714 0.383 1.284
AFQ C19 C CH2 0.000 -6.569 1.214 -0.700
AFQ H19 H H 0.000 -6.811 0.271 -1.194
AFQ H19A H H 0.000 -5.837 1.759 -1.300
AFQ N20 N NH1 0.000 -7.787 2.022 -0.559
AFQ HN20 H H 0.000 -8.168 2.334 0.323
AFQ C21 C CH2 0.000 -8.379 2.317 -1.871
AFQ H21 H H 0.000 -8.634 1.381 -2.373
AFQ H21A H H 0.000 -7.660 2.870 -2.478
AFQ C22 C CH1 0.000 -9.644 3.158 -1.683
AFQ H22 H H 0.000 -10.323 2.677 -0.965
AFQ C23 C CH2 0.000 -9.278 4.587 -1.212
AFQ H23 H H 0.000 -8.381 4.975 -1.699
AFQ H23A H H 0.000 -9.162 4.657 -0.128
AFQ C24 C CH2 0.000 -10.508 5.418 -1.654
AFQ H24 H H 0.000 -10.264 6.475 -1.781
AFQ H24A H H 0.000 -11.342 5.320 -0.956
AFQ C25 C CH2 0.000 -10.903 4.812 -3.017
AFQ H25 H H 0.000 -10.463 5.382 -3.838
AFQ H25A H H 0.000 -11.989 4.790 -3.133
AFQ C26 C CH2 0.000 -10.353 3.375 -3.035
AFQ H26A H H 0.000 -9.637 3.243 -3.849
AFQ H26 H H 0.000 -11.163 2.650 -3.144
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
AFQ O16 n/a C2 START
AFQ C2 O16 C1 .
AFQ C1 C2 C7 .
AFQ C6 C1 N5 .
AFQ N5 C6 C4 .
AFQ C4 N5 N3 .
AFQ N17 C4 HN17 .
AFQ HN1A N17 . .
AFQ HN17 N17 . .
AFQ N3 C4 HN3 .
AFQ HN3 N3 . .
AFQ C7 C1 C8 .
AFQ H7 C7 . .
AFQ C8 C7 C9 .
AFQ N13 C8 C12 .
AFQ HN13 N13 . .
AFQ C12 N13 N11 .
AFQ N14 C12 C15 .
AFQ HN14 N14 . .
AFQ C15 N14 H15 .
AFQ H15B C15 . .
AFQ H15A C15 . .
AFQ H15 C15 . .
AFQ N11 C12 . .
AFQ C9 C8 C10 .
AFQ C10 C9 C18 .
AFQ C18 C10 C19 .
AFQ H18 C18 . .
AFQ H18A C18 . .
AFQ C19 C18 N20 .
AFQ H19 C19 . .
AFQ H19A C19 . .
AFQ N20 C19 C21 .
AFQ HN20 N20 . .
AFQ C21 N20 C22 .
AFQ H21 C21 . .
AFQ H21A C21 . .
AFQ C22 C21 C23 .
AFQ H22 C22 . .
AFQ C23 C22 C24 .
AFQ H23 C23 . .
AFQ H23A C23 . .
AFQ C24 C23 C25 .
AFQ H24 C24 . .
AFQ H24A C24 . .
AFQ C25 C24 C26 .
AFQ H25 C25 . .
AFQ H25A C25 . .
AFQ C26 C25 H26 .
AFQ H26A C26 . .
AFQ H26 C26 . END
AFQ C2 N3 . ADD
AFQ C6 C10 . ADD
AFQ C22 C26 . ADD
AFQ C9 N11 . 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
AFQ C2 O16 double 1.250 0.020
AFQ C2 N3 single 1.337 0.020
AFQ C1 C2 single 1.490 0.020
AFQ N3 C4 single 1.337 0.020
AFQ N17 C4 single 1.355 0.020
AFQ C4 N5 double 1.350 0.020
AFQ N5 C6 single 1.350 0.020
AFQ C6 C10 double 1.490 0.020
AFQ C6 C1 single 1.490 0.020
AFQ C18 C10 single 1.511 0.020
AFQ C10 C9 single 1.490 0.020
AFQ C19 C18 single 1.524 0.020
AFQ N20 C19 single 1.450 0.020
AFQ C21 N20 single 1.450 0.020
AFQ C22 C21 single 1.524 0.020
AFQ C22 C26 single 1.524 0.020
AFQ C23 C22 single 1.524 0.020
AFQ C26 C25 single 1.524 0.020
AFQ C25 C24 single 1.524 0.020
AFQ C24 C23 single 1.524 0.020
AFQ C9 N11 single 1.350 0.020
AFQ C9 C8 double 1.490 0.020
AFQ N11 C12 double 1.350 0.020
AFQ N14 C12 single 1.350 0.020
AFQ C12 N13 single 1.340 0.020
AFQ C15 N14 single 1.450 0.020
AFQ N13 C8 single 1.340 0.020
AFQ C8 C7 single 1.390 0.020
AFQ C7 C1 double 1.390 0.020
AFQ HN3 N3 single 1.040 0.020
AFQ HN17 N17 single 1.010 0.020
AFQ HN1A N17 single 1.010 0.020
AFQ H18 C18 single 1.092 0.020
AFQ H18A C18 single 1.092 0.020
AFQ H19 C19 single 1.092 0.020
AFQ H19A C19 single 1.092 0.020
AFQ HN20 N20 single 1.010 0.020
AFQ H21 C21 single 1.092 0.020
AFQ H21A C21 single 1.092 0.020
AFQ H22 C22 single 1.099 0.020
AFQ H26 C26 single 1.092 0.020
AFQ H26A C26 single 1.092 0.020
AFQ H25 C25 single 1.092 0.020
AFQ H25A C25 single 1.092 0.020
AFQ H24 C24 single 1.092 0.020
AFQ H24A C24 single 1.092 0.020
AFQ H23 C23 single 1.092 0.020
AFQ H23A C23 single 1.092 0.020
AFQ HN14 N14 single 1.010 0.020
AFQ H15 C15 single 1.059 0.020
AFQ H15A C15 single 1.059 0.020
AFQ H15B C15 single 1.059 0.020
AFQ HN13 N13 single 1.040 0.020
AFQ H7 C7 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
AFQ O16 C2 C1 120.000 3.000
AFQ O16 C2 N3 120.000 3.000
AFQ C1 C2 N3 120.000 3.000
AFQ C2 C1 C6 120.000 3.000
AFQ C2 C1 C7 120.000 3.000
AFQ C6 C1 C7 120.000 3.000
AFQ C1 C6 N5 120.000 3.000
AFQ C1 C6 C10 120.000 3.000
AFQ N5 C6 C10 120.000 3.000
AFQ C6 N5 C4 120.000 3.000
AFQ N5 C4 N17 120.000 3.000
AFQ N5 C4 N3 120.000 3.000
AFQ N17 C4 N3 120.000 3.000
AFQ C4 N17 HN1A 120.000 3.000
AFQ C4 N17 HN17 120.000 3.000
AFQ HN1A N17 HN17 120.000 3.000
AFQ C4 N3 HN3 120.000 3.000
AFQ C4 N3 C2 120.000 3.000
AFQ HN3 N3 C2 120.000 3.000
AFQ C1 C7 H7 120.000 3.000
AFQ C1 C7 C8 120.000 3.000
AFQ H7 C7 C8 120.000 3.000
AFQ C7 C8 N13 132.000 3.000
AFQ C7 C8 C9 120.000 3.000
AFQ N13 C8 C9 108.000 3.000
AFQ C8 N13 HN13 126.000 3.000
AFQ C8 N13 C12 108.000 3.000
AFQ HN13 N13 C12 126.000 3.000
AFQ N13 C12 N14 108.000 3.000
AFQ N13 C12 N11 108.000 3.000
AFQ N14 C12 N11 108.000 3.000
AFQ C12 N14 HN14 120.000 3.000
AFQ C12 N14 C15 120.000 3.000
AFQ HN14 N14 C15 118.500 3.000
AFQ N14 C15 H15B 109.470 3.000
AFQ N14 C15 H15A 109.470 3.000
AFQ N14 C15 H15 109.470 3.000
AFQ H15B C15 H15A 109.470 3.000
AFQ H15B C15 H15 109.470 3.000
AFQ H15A C15 H15 109.470 3.000
AFQ C12 N11 C9 108.000 3.000
AFQ C8 C9 C10 120.000 3.000
AFQ C8 C9 N11 108.000 3.000
AFQ C10 C9 N11 132.000 3.000
AFQ C9 C10 C18 120.000 3.000
AFQ C9 C10 C6 120.000 3.000
AFQ C18 C10 C6 120.000 3.000
AFQ C10 C18 H18 109.470 3.000
AFQ C10 C18 H18A 109.470 3.000
AFQ C10 C18 C19 109.470 3.000
AFQ H18 C18 H18A 107.900 3.000
AFQ H18 C18 C19 109.470 3.000
AFQ H18A C18 C19 109.470 3.000
AFQ C18 C19 H19 109.470 3.000
AFQ C18 C19 H19A 109.470 3.000
AFQ C18 C19 N20 112.000 3.000
AFQ H19 C19 H19A 107.900 3.000
AFQ H19 C19 N20 109.470 3.000
AFQ H19A C19 N20 109.470 3.000
AFQ C19 N20 HN20 118.500 3.000
AFQ C19 N20 C21 120.000 3.000
AFQ HN20 N20 C21 118.500 3.000
AFQ N20 C21 H21 109.470 3.000
AFQ N20 C21 H21A 109.470 3.000
AFQ N20 C21 C22 110.000 3.000
AFQ H21 C21 H21A 107.900 3.000
AFQ H21 C21 C22 109.470 3.000
AFQ H21A C21 C22 109.470 3.000
AFQ C21 C22 H22 108.340 3.000
AFQ C21 C22 C23 109.470 3.000
AFQ C21 C22 C26 109.470 3.000
AFQ H22 C22 C23 108.340 3.000
AFQ H22 C22 C26 108.340 3.000
AFQ C23 C22 C26 109.470 3.000
AFQ C22 C23 H23 109.470 3.000
AFQ C22 C23 H23A 109.470 3.000
AFQ C22 C23 C24 111.000 3.000
AFQ H23 C23 H23A 107.900 3.000
AFQ H23 C23 C24 109.470 3.000
AFQ H23A C23 C24 109.470 3.000
AFQ C23 C24 H24 109.470 3.000
AFQ C23 C24 H24A 109.470 3.000
AFQ C23 C24 C25 111.000 3.000
AFQ H24 C24 H24A 107.900 3.000
AFQ H24 C24 C25 109.470 3.000
AFQ H24A C24 C25 109.470 3.000
AFQ C24 C25 H25 109.470 3.000
AFQ C24 C25 H25A 109.470 3.000
AFQ C24 C25 C26 111.000 3.000
AFQ H25 C25 H25A 107.900 3.000
AFQ H25 C25 C26 109.470 3.000
AFQ H25A C25 C26 109.470 3.000
AFQ C25 C26 H26A 109.470 3.000
AFQ C25 C26 H26 109.470 3.000
AFQ C25 C26 C22 111.000 3.000
AFQ H26A C26 H26 107.900 3.000
AFQ H26A C26 C22 109.470 3.000
AFQ H26 C26 C22 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
AFQ CONST_1 O16 C2 N3 C4 180.000 0.000 0
AFQ CONST_2 O16 C2 C1 C7 0.000 0.000 0
AFQ CONST_3 C2 C1 C6 N5 0.000 0.000 0
AFQ CONST_4 C1 C6 C10 C9 0.000 0.000 0
AFQ CONST_5 C1 C6 N5 C4 0.000 0.000 0
AFQ CONST_6 C6 N5 C4 N3 0.000 0.000 0
AFQ CONST_7 N5 C4 N17 HN17 -179.979 0.000 0
AFQ CONST_8 N5 C4 N3 C2 0.000 0.000 0
AFQ CONST_9 C2 C1 C7 C8 180.000 0.000 0
AFQ CONST_10 C1 C7 C8 C9 0.000 0.000 0
AFQ CONST_11 C7 C8 N13 C12 180.000 0.000 0
AFQ CONST_12 C8 N13 C12 N11 0.000 0.000 0
AFQ var_1 N13 C12 N14 C15 -0.023 20.000 1
AFQ var_2 C12 N14 C15 H15 59.990 20.000 1
AFQ CONST_13 N13 C12 N11 C9 0.000 0.000 0
AFQ CONST_14 C7 C8 C9 C10 0.000 0.000 0
AFQ CONST_15 C8 C9 N11 C12 0.000 0.000 0
AFQ CONST_16 C8 C9 C10 C18 180.000 0.000 0
AFQ var_3 C9 C10 C18 C19 -89.968 20.000 2
AFQ var_4 C10 C18 C19 N20 -179.983 20.000 3
AFQ var_5 C18 C19 N20 C21 180.000 20.000 3
AFQ var_6 C19 N20 C21 C22 179.978 20.000 3
AFQ var_7 N20 C21 C22 C23 70.261 20.000 3
AFQ var_8 C21 C22 C26 C25 -150.000 20.000 3
AFQ var_9 C21 C22 C23 C24 150.000 20.000 3
AFQ var_10 C22 C23 C24 C25 -30.000 20.000 3
AFQ var_11 C23 C24 C25 C26 30.000 20.000 3
AFQ var_12 C24 C25 C26 C22 0.000 20.000 3
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
AFQ chir_01 C22 C21 C26 C23 positiv
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
AFQ plan-1 C2 0.020
AFQ plan-1 O16 0.020
AFQ plan-1 N3 0.020
AFQ plan-1 C1 0.020
AFQ plan-1 C4 0.020
AFQ plan-1 N5 0.020
AFQ plan-1 HN3 0.020
AFQ plan-1 N17 0.020
AFQ plan-1 C6 0.020
AFQ plan-1 C10 0.020
AFQ plan-1 C7 0.020
AFQ plan-1 C18 0.020
AFQ plan-1 C9 0.020
AFQ plan-1 N11 0.020
AFQ plan-1 C8 0.020
AFQ plan-1 C12 0.020
AFQ plan-1 N13 0.020
AFQ plan-1 N14 0.020
AFQ plan-1 HN13 0.020
AFQ plan-1 H7 0.020
AFQ plan-1 HN1A 0.020
AFQ plan-1 HN17 0.020
AFQ plan-1 HN14 0.020
AFQ plan-2 N17 0.020
AFQ plan-2 C4 0.020
AFQ plan-2 HN17 0.020
AFQ plan-2 HN1A 0.020
AFQ plan-3 N20 0.020
AFQ plan-3 C19 0.020
AFQ plan-3 C21 0.020
AFQ plan-3 HN20 0.020
AFQ plan-4 N14 0.020
AFQ plan-4 C12 0.020
AFQ plan-4 C15 0.020
AFQ plan-4 HN14 0.020
# ------------------------------------------------------
|
