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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
KA5 KA5 '5-chloro-N~6~-(2,5-dimethoxybenzyl)q' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KA5
#
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
KA5 CL13 CL CL 0.000 0.000 0.000 0.000
KA5 C10 C CR6 0.000 -1.590 0.165 -0.677
KA5 C5 C CR66 0.000 -1.756 0.611 -1.994
KA5 C4 C CR6 0.000 -0.650 0.942 -2.817
KA5 N12 N NH2 0.000 0.640 0.834 -2.344
KA5 HN1B H H 0.000 0.920 0.030 -1.794
KA5 HN12 H H 0.000 1.322 1.559 -2.542
KA5 N3 N NRD6 0.000 -0.889 1.357 -4.052
KA5 C2 C CR6 0.000 -2.130 1.464 -4.521
KA5 N11 N NH2 0.000 -2.312 1.904 -5.820
KA5 HN1A H H 0.000 -1.514 2.139 -6.402
KA5 HN11 H H 0.000 -3.246 1.997 -6.207
KA5 C9 C CR6 0.000 -2.705 -0.143 0.078
KA5 C8 C CR16 0.000 -3.987 -0.013 -0.461
KA5 H8 H H 0.000 -4.849 -0.259 0.146
KA5 C7 C CR16 0.000 -4.168 0.420 -1.741
KA5 H7 H H 0.000 -5.169 0.515 -2.144
KA5 C6 C CR66 0.000 -3.059 0.740 -2.533
KA5 N1 N NRD6 0.000 -3.192 1.170 -3.798
KA5 N14 N NH1 0.000 -2.549 -0.589 1.396
KA5 HN14 H H 0.000 -1.625 -0.685 1.791
KA5 C15 C CH2 0.000 -3.727 -0.916 2.202
KA5 H15 H H 0.000 -4.289 -1.716 1.716
KA5 H15A H H 0.000 -4.361 -0.032 2.296
KA5 C16 C CR6 0.000 -3.288 -1.369 3.571
KA5 C21 C CR6 0.000 -2.930 -0.431 4.529
KA5 O22 O O2 0.000 -2.974 0.895 4.232
KA5 C23 C CH3 0.000 -2.592 1.804 5.267
KA5 H23B H H 0.000 -3.230 1.679 6.102
KA5 H23A H H 0.000 -1.591 1.611 5.556
KA5 H23 H H 0.000 -2.669 2.799 4.910
KA5 C20 C CR16 0.000 -2.532 -0.846 5.791
KA5 H20 H H 0.000 -2.261 -0.114 6.542
KA5 C19 C CR16 0.000 -2.482 -2.194 6.090
KA5 H19 H H 0.000 -2.168 -2.519 7.075
KA5 C18 C CR6 0.000 -2.835 -3.132 5.132
KA5 C17 C CR16 0.000 -3.238 -2.716 3.872
KA5 H17 H H 0.000 -3.513 -3.448 3.123
KA5 O24 O O2 0.000 -2.785 -4.458 5.426
KA5 C25 C CH3 0.000 -2.360 -4.815 6.744
KA5 H25B H H 0.000 -3.020 -4.390 7.455
KA5 H25A H H 0.000 -2.365 -5.869 6.844
KA5 H25 H H 0.000 -1.380 -4.450 6.911
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
KA5 CL13 n/a C10 START
KA5 C10 CL13 C9 .
KA5 C5 C10 C4 .
KA5 C4 C5 N3 .
KA5 N12 C4 HN12 .
KA5 HN1B N12 . .
KA5 HN12 N12 . .
KA5 N3 C4 C2 .
KA5 C2 N3 N11 .
KA5 N11 C2 HN11 .
KA5 HN1A N11 . .
KA5 HN11 N11 . .
KA5 C9 C10 N14 .
KA5 C8 C9 C7 .
KA5 H8 C8 . .
KA5 C7 C8 C6 .
KA5 H7 C7 . .
KA5 C6 C7 N1 .
KA5 N1 C6 . .
KA5 N14 C9 C15 .
KA5 HN14 N14 . .
KA5 C15 N14 C16 .
KA5 H15 C15 . .
KA5 H15A C15 . .
KA5 C16 C15 C21 .
KA5 C21 C16 C20 .
KA5 O22 C21 C23 .
KA5 C23 O22 H23 .
KA5 H23B C23 . .
KA5 H23A C23 . .
KA5 H23 C23 . .
KA5 C20 C21 C19 .
KA5 H20 C20 . .
KA5 C19 C20 C18 .
KA5 H19 C19 . .
KA5 C18 C19 O24 .
KA5 C17 C18 H17 .
KA5 H17 C17 . .
KA5 O24 C18 C25 .
KA5 C25 O24 H25 .
KA5 H25B C25 . .
KA5 H25A C25 . .
KA5 H25 C25 . END
KA5 N1 C2 . ADD
KA5 C5 C6 . ADD
KA5 C16 C17 . 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
KA5 N1 C2 double 1.350 0.020
KA5 N1 C6 single 1.350 0.020
KA5 C2 N3 single 1.350 0.020
KA5 N11 C2 single 1.355 0.020
KA5 N3 C4 double 1.350 0.020
KA5 C4 C5 single 1.490 0.020
KA5 N12 C4 single 1.355 0.020
KA5 C5 C6 double 1.490 0.020
KA5 C5 C10 single 1.490 0.020
KA5 C6 C7 single 1.390 0.020
KA5 C7 C8 double 1.390 0.020
KA5 C8 C9 single 1.390 0.020
KA5 C9 C10 double 1.487 0.020
KA5 N14 C9 single 1.350 0.020
KA5 C10 CL13 single 1.795 0.020
KA5 C15 N14 single 1.450 0.020
KA5 C16 C15 single 1.511 0.020
KA5 C16 C17 double 1.390 0.020
KA5 C21 C16 single 1.487 0.020
KA5 C17 C18 single 1.390 0.020
KA5 C18 C19 double 1.390 0.020
KA5 O24 C18 single 1.370 0.020
KA5 C19 C20 single 1.390 0.020
KA5 C20 C21 double 1.390 0.020
KA5 O22 C21 single 1.370 0.020
KA5 C23 O22 single 1.426 0.020
KA5 C25 O24 single 1.426 0.020
KA5 H7 C7 single 1.083 0.020
KA5 H8 C8 single 1.083 0.020
KA5 HN11 N11 single 1.010 0.020
KA5 HN1A N11 single 1.010 0.020
KA5 HN12 N12 single 1.010 0.020
KA5 HN1B N12 single 1.010 0.020
KA5 HN14 N14 single 1.010 0.020
KA5 H15 C15 single 1.092 0.020
KA5 H15A C15 single 1.092 0.020
KA5 H17 C17 single 1.083 0.020
KA5 H19 C19 single 1.083 0.020
KA5 H20 C20 single 1.083 0.020
KA5 H23 C23 single 1.059 0.020
KA5 H23A C23 single 1.059 0.020
KA5 H23B C23 single 1.059 0.020
KA5 H25 C25 single 1.059 0.020
KA5 H25A C25 single 1.059 0.020
KA5 H25B C25 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
KA5 CL13 C10 C5 120.000 3.000
KA5 CL13 C10 C9 120.000 3.000
KA5 C5 C10 C9 120.000 3.000
KA5 C10 C5 C4 120.000 3.000
KA5 C10 C5 C6 120.000 3.000
KA5 C4 C5 C6 120.000 3.000
KA5 C5 C4 N12 120.000 3.000
KA5 C5 C4 N3 120.000 3.000
KA5 N12 C4 N3 120.000 3.000
KA5 C4 N12 HN1B 120.000 3.000
KA5 C4 N12 HN12 120.000 3.000
KA5 HN1B N12 HN12 120.000 3.000
KA5 C4 N3 C2 120.000 3.000
KA5 N3 C2 N11 120.000 3.000
KA5 N3 C2 N1 120.000 3.000
KA5 N11 C2 N1 120.000 3.000
KA5 C2 N11 HN1A 120.000 3.000
KA5 C2 N11 HN11 120.000 3.000
KA5 HN1A N11 HN11 120.000 3.000
KA5 C10 C9 C8 120.000 3.000
KA5 C10 C9 N14 120.000 3.000
KA5 C8 C9 N14 120.000 3.000
KA5 C9 C8 H8 120.000 3.000
KA5 C9 C8 C7 120.000 3.000
KA5 H8 C8 C7 120.000 3.000
KA5 C8 C7 H7 120.000 3.000
KA5 C8 C7 C6 120.000 3.000
KA5 H7 C7 C6 120.000 3.000
KA5 C7 C6 N1 120.000 3.000
KA5 C7 C6 C5 120.000 3.000
KA5 N1 C6 C5 120.000 3.000
KA5 C6 N1 C2 120.000 3.000
KA5 C9 N14 HN14 120.000 3.000
KA5 C9 N14 C15 120.000 3.000
KA5 HN14 N14 C15 118.500 3.000
KA5 N14 C15 H15 109.470 3.000
KA5 N14 C15 H15A 109.470 3.000
KA5 N14 C15 C16 109.500 3.000
KA5 H15 C15 H15A 107.900 3.000
KA5 H15 C15 C16 109.470 3.000
KA5 H15A C15 C16 109.470 3.000
KA5 C15 C16 C21 120.000 3.000
KA5 C15 C16 C17 120.000 3.000
KA5 C21 C16 C17 120.000 3.000
KA5 C16 C21 O22 120.000 3.000
KA5 C16 C21 C20 120.000 3.000
KA5 O22 C21 C20 120.000 3.000
KA5 C21 O22 C23 120.000 3.000
KA5 O22 C23 H23B 109.470 3.000
KA5 O22 C23 H23A 109.470 3.000
KA5 O22 C23 H23 109.470 3.000
KA5 H23B C23 H23A 109.470 3.000
KA5 H23B C23 H23 109.470 3.000
KA5 H23A C23 H23 109.470 3.000
KA5 C21 C20 H20 120.000 3.000
KA5 C21 C20 C19 120.000 3.000
KA5 H20 C20 C19 120.000 3.000
KA5 C20 C19 H19 120.000 3.000
KA5 C20 C19 C18 120.000 3.000
KA5 H19 C19 C18 120.000 3.000
KA5 C19 C18 C17 120.000 3.000
KA5 C19 C18 O24 120.000 3.000
KA5 C17 C18 O24 120.000 3.000
KA5 C18 C17 H17 120.000 3.000
KA5 C18 C17 C16 120.000 3.000
KA5 H17 C17 C16 120.000 3.000
KA5 C18 O24 C25 120.000 3.000
KA5 O24 C25 H25B 109.470 3.000
KA5 O24 C25 H25A 109.470 3.000
KA5 O24 C25 H25 109.470 3.000
KA5 H25B C25 H25A 109.470 3.000
KA5 H25B C25 H25 109.470 3.000
KA5 H25A C25 H25 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
KA5 CONST_1 CL13 C10 C5 C4 0.000 0.000 0
KA5 CONST_2 C10 C5 C6 C7 0.000 0.000 0
KA5 CONST_3 C10 C5 C4 N3 180.000 0.000 0
KA5 CONST_4 C5 C4 N12 HN12 -137.377 0.000 0
KA5 CONST_5 C5 C4 N3 C2 0.000 0.000 0
KA5 CONST_6 C4 N3 C2 N11 180.000 0.000 0
KA5 CONST_7 N3 C2 N11 HN11 -179.983 0.000 0
KA5 CONST_8 CL13 C10 C9 N14 0.000 0.000 0
KA5 CONST_9 C10 C9 C8 C7 0.000 0.000 0
KA5 CONST_10 C9 C8 C7 C6 0.000 0.000 0
KA5 CONST_11 C8 C7 C6 N1 180.000 0.000 0
KA5 CONST_12 C7 C6 N1 C2 180.000 0.000 0
KA5 CONST_13 C6 N1 C2 N3 0.000 0.000 0
KA5 var_1 C10 C9 N14 C15 -179.988 20.000 1
KA5 var_2 C9 N14 C15 C16 179.971 20.000 3
KA5 var_3 N14 C15 C16 C21 79.811 20.000 2
KA5 CONST_14 C15 C16 C17 C18 180.000 0.000 0
KA5 CONST_15 C15 C16 C21 C20 180.000 0.000 0
KA5 var_4 C16 C21 O22 C23 -179.959 20.000 1
KA5 var_5 C21 O22 C23 H23 -179.998 20.000 1
KA5 CONST_16 C16 C21 C20 C19 0.000 0.000 0
KA5 CONST_17 C21 C20 C19 C18 0.000 0.000 0
KA5 CONST_18 C20 C19 C18 O24 180.000 0.000 0
KA5 CONST_19 C19 C18 C17 C16 0.000 0.000 0
KA5 var_6 C19 C18 O24 C25 0.025 20.000 1
KA5 var_7 C18 O24 C25 H25 -60.018 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
KA5 plan-1 N1 0.020
KA5 plan-1 C2 0.020
KA5 plan-1 C6 0.020
KA5 plan-1 N3 0.020
KA5 plan-1 C4 0.020
KA5 plan-1 N11 0.020
KA5 plan-1 C5 0.020
KA5 plan-1 N12 0.020
KA5 plan-1 C10 0.020
KA5 plan-1 C7 0.020
KA5 plan-1 C8 0.020
KA5 plan-1 C9 0.020
KA5 plan-1 H7 0.020
KA5 plan-1 H8 0.020
KA5 plan-1 N14 0.020
KA5 plan-1 CL13 0.020
KA5 plan-1 HN1A 0.020
KA5 plan-1 HN11 0.020
KA5 plan-1 HN1B 0.020
KA5 plan-1 HN12 0.020
KA5 plan-1 HN14 0.020
KA5 plan-2 N11 0.020
KA5 plan-2 C2 0.020
KA5 plan-2 HN11 0.020
KA5 plan-2 HN1A 0.020
KA5 plan-3 N12 0.020
KA5 plan-3 C4 0.020
KA5 plan-3 HN12 0.020
KA5 plan-3 HN1B 0.020
KA5 plan-4 N14 0.020
KA5 plan-4 C9 0.020
KA5 plan-4 C15 0.020
KA5 plan-4 HN14 0.020
KA5 plan-5 C16 0.020
KA5 plan-5 C15 0.020
KA5 plan-5 C17 0.020
KA5 plan-5 C21 0.020
KA5 plan-5 C18 0.020
KA5 plan-5 C19 0.020
KA5 plan-5 C20 0.020
KA5 plan-5 H17 0.020
KA5 plan-5 O24 0.020
KA5 plan-5 H19 0.020
KA5 plan-5 H20 0.020
KA5 plan-5 O22 0.020
# ------------------------------------------------------
|
