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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
AA2 AA2 '4-ARYL-2-PHENYLAMINO PYRIMIDINE ' non-polymer 62 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AA2
#
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
AA2 CL20 CL CL 0.000 0.000 0.000 0.000
AA2 C5 C CR6 0.000 -1.725 -0.182 -0.066
AA2 C6 C CR16 0.000 -2.387 -0.234 -1.282
AA2 H6 H H 0.000 -1.834 -0.162 -2.210
AA2 N1 N NRD6 0.000 -3.703 -0.374 -1.296
AA2 C4 C CR6 0.000 -2.479 -0.288 1.107
AA2 C7 C CR6 0.000 -1.818 -0.241 2.434
AA2 C12 C CR16 0.000 -0.604 -0.895 2.633
AA2 H12 H H 0.000 -0.142 -1.443 1.821
AA2 C11 C CR16 0.000 0.009 -0.844 3.869
AA2 H11 H H 0.000 0.957 -1.345 4.023
AA2 C10 C CR6 0.000 -0.583 -0.155 4.910
AA2 C21 C CT 0.000 0.088 -0.107 6.258
AA2 N24 N NH2 0.000 -0.252 1.153 6.930
AA2 H242 H H 0.000 -0.733 1.141 7.820
AA2 H241 H H 0.000 -0.006 2.037 6.505
AA2 C23 C CH3 0.000 -0.392 -1.284 7.109
AA2 H233 H H 0.000 0.080 -1.251 8.057
AA2 H232 H H 0.000 -1.442 -1.223 7.237
AA2 H231 H H 0.000 -0.149 -2.194 6.625
AA2 C22 C CH3 0.000 1.604 -0.196 6.076
AA2 H223 H H 0.000 1.850 -1.105 5.591
AA2 H222 H H 0.000 1.939 0.619 5.487
AA2 H221 H H 0.000 2.078 -0.163 7.023
AA2 C9 C CR16 0.000 -1.789 0.496 4.717
AA2 H9 H H 0.000 -2.247 1.038 5.535
AA2 C8 C CR16 0.000 -2.408 0.456 3.484
AA2 H8 H H 0.000 -3.352 0.966 3.334
AA2 N3 N NRD6 0.000 -3.799 -0.427 1.014
AA2 C2 C CR6 0.000 -4.391 -0.468 -0.169
AA2 N19 N NH1 0.000 -5.767 -0.612 -0.229
AA2 H19 H H 0.000 -6.296 -0.768 0.617
AA2 C13 C CR6 0.000 -6.424 -0.542 -1.462
AA2 C18 C CR16 0.000 -5.950 0.302 -2.455
AA2 H18 H H 0.000 -5.073 0.911 -2.276
AA2 C17 C CR16 0.000 -6.598 0.364 -3.674
AA2 H17 H H 0.000 -6.223 1.015 -4.453
AA2 C16 C CR6 0.000 -7.725 -0.405 -3.900
AA2 C15 C CR16 0.000 -8.203 -1.242 -2.909
AA2 H15 H H 0.000 -9.086 -1.843 -3.089
AA2 C14 C CR16 0.000 -7.556 -1.314 -1.691
AA2 H14 H H 0.000 -7.931 -1.970 -0.916
AA2 C25 C CH2 0.000 -8.433 -0.330 -5.228
AA2 H251 H H 0.000 -8.904 -1.291 -5.443
AA2 H252 H H 0.000 -7.710 -0.096 -6.013
AA2 C26 C CH2 0.000 -9.501 0.763 -5.175
AA2 H261 H H 0.000 -9.028 1.723 -4.959
AA2 H262 H H 0.000 -10.222 0.528 -4.389
AA2 N27 N NT 0.000 -10.192 0.835 -6.469
AA2 C32 C CH2 0.000 -10.926 -0.425 -6.628
AA2 H321 H H 0.000 -11.551 -0.594 -5.749
AA2 H322 H H 0.000 -10.215 -1.247 -6.732
AA2 C31 C CH2 0.000 -11.808 -0.350 -7.876
AA2 H311 H H 0.000 -12.312 -1.309 -8.020
AA2 H312 H H 0.000 -11.186 -0.133 -8.746
AA2 O30 O O2 0.000 -12.782 0.680 -7.716
AA2 C29 C CH2 0.000 -12.073 1.915 -7.606
AA2 H291 H H 0.000 -12.788 2.737 -7.542
AA2 H292 H H 0.000 -11.444 2.050 -8.488
AA2 C28 C CH2 0.000 -11.199 1.898 -6.352
AA2 H282 H H 0.000 -11.824 1.714 -5.476
AA2 H281 H H 0.000 -10.700 2.863 -6.244
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
AA2 CL20 n/a C5 START
AA2 C5 CL20 C4 .
AA2 C6 C5 N1 .
AA2 H6 C6 . .
AA2 N1 C6 . .
AA2 C4 C5 N3 .
AA2 C7 C4 C12 .
AA2 C12 C7 C11 .
AA2 H12 C12 . .
AA2 C11 C12 C10 .
AA2 H11 C11 . .
AA2 C10 C11 C9 .
AA2 C21 C10 C22 .
AA2 N24 C21 H241 .
AA2 H242 N24 . .
AA2 H241 N24 . .
AA2 C23 C21 H231 .
AA2 H233 C23 . .
AA2 H232 C23 . .
AA2 H231 C23 . .
AA2 C22 C21 H221 .
AA2 H223 C22 . .
AA2 H222 C22 . .
AA2 H221 C22 . .
AA2 C9 C10 C8 .
AA2 H9 C9 . .
AA2 C8 C9 H8 .
AA2 H8 C8 . .
AA2 N3 C4 C2 .
AA2 C2 N3 N19 .
AA2 N19 C2 C13 .
AA2 H19 N19 . .
AA2 C13 N19 C18 .
AA2 C18 C13 C17 .
AA2 H18 C18 . .
AA2 C17 C18 C16 .
AA2 H17 C17 . .
AA2 C16 C17 C25 .
AA2 C15 C16 C14 .
AA2 H15 C15 . .
AA2 C14 C15 H14 .
AA2 H14 C14 . .
AA2 C25 C16 C26 .
AA2 H251 C25 . .
AA2 H252 C25 . .
AA2 C26 C25 N27 .
AA2 H261 C26 . .
AA2 H262 C26 . .
AA2 N27 C26 C32 .
AA2 C32 N27 C31 .
AA2 H321 C32 . .
AA2 H322 C32 . .
AA2 C31 C32 O30 .
AA2 H311 C31 . .
AA2 H312 C31 . .
AA2 O30 C31 C29 .
AA2 C29 O30 C28 .
AA2 H291 C29 . .
AA2 H292 C29 . .
AA2 C28 C29 H281 .
AA2 H282 C28 . .
AA2 H281 C28 . END
AA2 N1 C2 . ADD
AA2 C7 C8 . ADD
AA2 C13 C14 . ADD
AA2 N27 C28 . 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
AA2 N1 C2 double 1.350 0.020
AA2 N1 C6 single 1.337 0.020
AA2 C2 N3 single 1.350 0.020
AA2 N19 C2 single 1.350 0.020
AA2 N3 C4 double 1.350 0.020
AA2 C4 C5 single 1.487 0.020
AA2 C7 C4 single 1.487 0.020
AA2 C6 C5 double 1.390 0.020
AA2 C5 CL20 single 1.795 0.020
AA2 H6 C6 single 1.083 0.020
AA2 C7 C8 double 1.390 0.020
AA2 C12 C7 single 1.390 0.020
AA2 C8 C9 single 1.390 0.020
AA2 H8 C8 single 1.083 0.020
AA2 C9 C10 double 1.390 0.020
AA2 H9 C9 single 1.083 0.020
AA2 C10 C11 single 1.390 0.020
AA2 C21 C10 single 1.500 0.020
AA2 C11 C12 double 1.390 0.020
AA2 H11 C11 single 1.083 0.020
AA2 H12 C12 single 1.083 0.020
AA2 C13 C14 double 1.390 0.020
AA2 C18 C13 single 1.390 0.020
AA2 C13 N19 single 1.350 0.020
AA2 C14 C15 single 1.390 0.020
AA2 H14 C14 single 1.083 0.020
AA2 C15 C16 double 1.390 0.020
AA2 H15 C15 single 1.083 0.020
AA2 C16 C17 single 1.390 0.020
AA2 C25 C16 single 1.511 0.020
AA2 C17 C18 double 1.390 0.020
AA2 H17 C17 single 1.083 0.020
AA2 H18 C18 single 1.083 0.020
AA2 H19 N19 single 1.010 0.020
AA2 C22 C21 single 1.524 0.020
AA2 C23 C21 single 1.524 0.020
AA2 N24 C21 single 1.462 0.020
AA2 H221 C22 single 1.059 0.020
AA2 H222 C22 single 1.059 0.020
AA2 H223 C22 single 1.059 0.020
AA2 H231 C23 single 1.059 0.020
AA2 H232 C23 single 1.059 0.020
AA2 H233 C23 single 1.059 0.020
AA2 H241 N24 single 1.010 0.020
AA2 H242 N24 single 1.010 0.020
AA2 C26 C25 single 1.524 0.020
AA2 H251 C25 single 1.092 0.020
AA2 H252 C25 single 1.092 0.020
AA2 N27 C26 single 1.469 0.020
AA2 H261 C26 single 1.092 0.020
AA2 H262 C26 single 1.092 0.020
AA2 N27 C28 single 1.469 0.020
AA2 C32 N27 single 1.469 0.020
AA2 C28 C29 single 1.524 0.020
AA2 H281 C28 single 1.092 0.020
AA2 H282 C28 single 1.092 0.020
AA2 C29 O30 single 1.426 0.020
AA2 H291 C29 single 1.092 0.020
AA2 H292 C29 single 1.092 0.020
AA2 O30 C31 single 1.426 0.020
AA2 C31 C32 single 1.524 0.020
AA2 H311 C31 single 1.092 0.020
AA2 H312 C31 single 1.092 0.020
AA2 H321 C32 single 1.092 0.020
AA2 H322 C32 single 1.092 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
AA2 CL20 C5 C6 120.000 3.000
AA2 CL20 C5 C4 120.000 3.000
AA2 C6 C5 C4 120.000 3.000
AA2 C5 C6 H6 120.000 3.000
AA2 C5 C6 N1 120.000 3.000
AA2 H6 C6 N1 120.000 3.000
AA2 C6 N1 C2 120.000 3.000
AA2 C5 C4 C7 120.000 3.000
AA2 C5 C4 N3 120.000 3.000
AA2 C7 C4 N3 120.000 3.000
AA2 C4 C7 C12 120.000 3.000
AA2 C4 C7 C8 120.000 3.000
AA2 C12 C7 C8 120.000 3.000
AA2 C7 C12 H12 120.000 3.000
AA2 C7 C12 C11 120.000 3.000
AA2 H12 C12 C11 120.000 3.000
AA2 C12 C11 H11 120.000 3.000
AA2 C12 C11 C10 120.000 3.000
AA2 H11 C11 C10 120.000 3.000
AA2 C11 C10 C21 120.000 3.000
AA2 C11 C10 C9 120.000 3.000
AA2 C21 C10 C9 120.000 3.000
AA2 C10 C21 N24 109.500 3.000
AA2 C10 C21 C23 109.500 3.000
AA2 C10 C21 C22 109.500 3.000
AA2 N24 C21 C23 109.500 3.000
AA2 N24 C21 C22 109.500 3.000
AA2 C23 C21 C22 111.000 3.000
AA2 C21 N24 H242 120.000 3.000
AA2 C21 N24 H241 120.000 3.000
AA2 H242 N24 H241 120.000 3.000
AA2 C21 C23 H233 109.470 3.000
AA2 C21 C23 H232 109.470 3.000
AA2 C21 C23 H231 109.470 3.000
AA2 H233 C23 H232 109.470 3.000
AA2 H233 C23 H231 109.470 3.000
AA2 H232 C23 H231 109.470 3.000
AA2 C21 C22 H223 109.470 3.000
AA2 C21 C22 H222 109.470 3.000
AA2 C21 C22 H221 109.470 3.000
AA2 H223 C22 H222 109.470 3.000
AA2 H223 C22 H221 109.470 3.000
AA2 H222 C22 H221 109.470 3.000
AA2 C10 C9 H9 120.000 3.000
AA2 C10 C9 C8 120.000 3.000
AA2 H9 C9 C8 120.000 3.000
AA2 C9 C8 H8 120.000 3.000
AA2 C9 C8 C7 120.000 3.000
AA2 H8 C8 C7 120.000 3.000
AA2 C4 N3 C2 120.000 3.000
AA2 N3 C2 N19 120.000 3.000
AA2 N3 C2 N1 120.000 3.000
AA2 N19 C2 N1 120.000 3.000
AA2 C2 N19 H19 120.000 3.000
AA2 C2 N19 C13 120.000 3.000
AA2 H19 N19 C13 120.000 3.000
AA2 N19 C13 C18 120.000 3.000
AA2 N19 C13 C14 120.000 3.000
AA2 C18 C13 C14 120.000 3.000
AA2 C13 C18 H18 120.000 3.000
AA2 C13 C18 C17 120.000 3.000
AA2 H18 C18 C17 120.000 3.000
AA2 C18 C17 H17 120.000 3.000
AA2 C18 C17 C16 120.000 3.000
AA2 H17 C17 C16 120.000 3.000
AA2 C17 C16 C15 120.000 3.000
AA2 C17 C16 C25 120.000 3.000
AA2 C15 C16 C25 120.000 3.000
AA2 C16 C15 H15 120.000 3.000
AA2 C16 C15 C14 120.000 3.000
AA2 H15 C15 C14 120.000 3.000
AA2 C15 C14 H14 120.000 3.000
AA2 C15 C14 C13 120.000 3.000
AA2 H14 C14 C13 120.000 3.000
AA2 C16 C25 H251 109.470 3.000
AA2 C16 C25 H252 109.470 3.000
AA2 C16 C25 C26 109.470 3.000
AA2 H251 C25 H252 107.900 3.000
AA2 H251 C25 C26 109.470 3.000
AA2 H252 C25 C26 109.470 3.000
AA2 C25 C26 H261 109.470 3.000
AA2 C25 C26 H262 109.470 3.000
AA2 C25 C26 N27 109.470 3.000
AA2 H261 C26 H262 107.900 3.000
AA2 H261 C26 N27 109.470 3.000
AA2 H262 C26 N27 109.470 3.000
AA2 C26 N27 C32 109.470 3.000
AA2 C26 N27 C28 109.470 3.000
AA2 C32 N27 C28 109.470 3.000
AA2 N27 C32 H321 109.470 3.000
AA2 N27 C32 H322 109.470 3.000
AA2 N27 C32 C31 109.470 3.000
AA2 H321 C32 H322 107.900 3.000
AA2 H321 C32 C31 109.470 3.000
AA2 H322 C32 C31 109.470 3.000
AA2 C32 C31 H311 109.470 3.000
AA2 C32 C31 H312 109.470 3.000
AA2 C32 C31 O30 109.470 3.000
AA2 H311 C31 H312 107.900 3.000
AA2 H311 C31 O30 109.470 3.000
AA2 H312 C31 O30 109.470 3.000
AA2 C31 O30 C29 111.800 3.000
AA2 O30 C29 H291 109.470 3.000
AA2 O30 C29 H292 109.470 3.000
AA2 O30 C29 C28 109.470 3.000
AA2 H291 C29 H292 107.900 3.000
AA2 H291 C29 C28 109.470 3.000
AA2 H292 C29 C28 109.470 3.000
AA2 C29 C28 H282 109.470 3.000
AA2 C29 C28 H281 109.470 3.000
AA2 C29 C28 N27 109.470 3.000
AA2 H282 C28 H281 107.900 3.000
AA2 H282 C28 N27 109.470 3.000
AA2 H281 C28 N27 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
AA2 CONST_1 CL20 C5 C6 N1 180.000 0.000 0
AA2 CONST_2 C5 C6 N1 C2 0.000 0.000 0
AA2 CONST_3 C6 N1 C2 N3 0.000 0.000 0
AA2 CONST_4 CL20 C5 C4 N3 180.000 0.000 0
AA2 CONST_5 C5 C4 C7 C12 0.000 0.000 0
AA2 CONST_6 C4 C7 C8 C9 180.000 0.000 0
AA2 CONST_7 C4 C7 C12 C11 180.000 0.000 0
AA2 CONST_8 C7 C12 C11 C10 0.000 0.000 0
AA2 CONST_9 C12 C11 C10 C9 0.000 0.000 0
AA2 var_1 C11 C10 C21 C22 29.702 20.000 1
AA2 var_2 C10 C21 N24 H241 -60.012 20.000 1
AA2 var_3 C10 C21 C23 H231 59.932 20.000 1
AA2 var_4 C10 C21 C22 H221 -179.963 20.000 1
AA2 CONST_10 C11 C10 C9 C8 0.000 0.000 0
AA2 CONST_11 C10 C9 C8 C7 0.000 0.000 0
AA2 CONST_12 C5 C4 N3 C2 0.000 0.000 0
AA2 CONST_13 C4 N3 C2 N19 180.000 0.000 0
AA2 var_5 N3 C2 N19 C13 174.488 20.000 1
AA2 var_6 C2 N19 C13 C18 -33.872 20.000 1
AA2 CONST_14 N19 C13 C14 C15 180.000 0.000 0
AA2 CONST_15 N19 C13 C18 C17 180.000 0.000 0
AA2 CONST_16 C13 C18 C17 C16 0.000 0.000 0
AA2 CONST_17 C18 C17 C16 C25 180.000 0.000 0
AA2 CONST_18 C17 C16 C15 C14 0.000 0.000 0
AA2 CONST_19 C16 C15 C14 C13 0.000 0.000 0
AA2 var_7 C17 C16 C25 C26 -89.999 20.000 2
AA2 var_8 C16 C25 C26 N27 -179.977 20.000 3
AA2 var_9 C25 C26 N27 C32 66.197 20.000 1
AA2 var_10 C26 N27 C28 C29 180.000 20.000 1
AA2 var_11 C26 N27 C32 C31 180.000 20.000 1
AA2 var_12 N27 C32 C31 O30 -60.000 20.000 3
AA2 var_13 C32 C31 O30 C29 60.000 20.000 1
AA2 var_14 C31 O30 C29 C28 -60.000 20.000 1
AA2 var_15 O30 C29 C28 N27 60.000 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
AA2 chir_01 C21 C10 C22 C23 positiv
AA2 chir_02 N27 C26 C28 C32 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
AA2 plan-1 N1 0.020
AA2 plan-1 C2 0.020
AA2 plan-1 C6 0.020
AA2 plan-1 N3 0.020
AA2 plan-1 C4 0.020
AA2 plan-1 C5 0.020
AA2 plan-1 N19 0.020
AA2 plan-1 C7 0.020
AA2 plan-1 CL20 0.020
AA2 plan-1 H6 0.020
AA2 plan-1 H19 0.020
AA2 plan-2 C7 0.020
AA2 plan-2 C4 0.020
AA2 plan-2 C8 0.020
AA2 plan-2 C12 0.020
AA2 plan-2 C9 0.020
AA2 plan-2 C10 0.020
AA2 plan-2 C11 0.020
AA2 plan-2 H8 0.020
AA2 plan-2 H9 0.020
AA2 plan-2 C21 0.020
AA2 plan-2 H11 0.020
AA2 plan-2 H12 0.020
AA2 plan-3 C13 0.020
AA2 plan-3 C14 0.020
AA2 plan-3 C18 0.020
AA2 plan-3 N19 0.020
AA2 plan-3 C15 0.020
AA2 plan-3 C16 0.020
AA2 plan-3 C17 0.020
AA2 plan-3 H14 0.020
AA2 plan-3 H15 0.020
AA2 plan-3 C25 0.020
AA2 plan-3 H17 0.020
AA2 plan-3 H18 0.020
AA2 plan-3 H19 0.020
AA2 plan-4 N19 0.020
AA2 plan-4 C2 0.020
AA2 plan-4 C13 0.020
AA2 plan-4 H19 0.020
AA2 plan-5 N24 0.020
AA2 plan-5 C21 0.020
AA2 plan-5 H241 0.020
AA2 plan-5 H242 0.020
# ------------------------------------------------------
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