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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
KX1 KX1 '4-cycloheptyl-6-(3-piperidin-1-ylpro' non-polymer 54 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KX1
#
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
KX1 N19 N NS 0.000 0.000 0.000 0.000
KX1 C17 C CSP 0.000 -1.126 0.153 0.036
KX1 C6 C CR6 0.000 -2.544 0.344 0.082
KX1 N1 N NRD6 0.000 -3.186 0.689 -1.026
KX1 N5 N NRD6 0.000 -3.183 0.172 1.231
KX1 C4 C CR6 0.000 -4.492 0.340 1.308
KX1 C7 C CH2 0.000 -5.210 0.143 2.617
KX1 H7 H H 0.000 -6.286 0.240 2.459
KX1 H7A H H 0.000 -4.878 0.899 3.331
KX1 C8 C CH2 0.000 -4.897 -1.251 3.165
KX1 H8 H H 0.000 -3.821 -1.347 3.322
KX1 H8A H H 0.000 -5.229 -2.006 2.450
KX1 C9 C CH2 0.000 -5.628 -1.450 4.495
KX1 H9 H H 0.000 -6.704 -1.353 4.337
KX1 H9A H H 0.000 -5.297 -0.694 5.210
KX1 N18 N NT 0.000 -5.328 -2.789 5.022
KX1 C24 C CH2 0.000 -3.908 -2.910 5.375
KX1 H24 H H 0.000 -3.683 -2.241 6.208
KX1 H24A H H 0.000 -3.296 -2.635 4.514
KX1 C23 C CH2 0.000 -3.602 -4.353 5.781
KX1 H23 H H 0.000 -2.549 -4.439 6.059
KX1 H23A H H 0.000 -3.811 -5.021 4.943
KX1 C22 C CH2 0.000 -4.480 -4.739 6.975
KX1 H22 H H 0.000 -4.240 -4.100 7.827
KX1 H22A H H 0.000 -4.296 -5.782 7.241
KX1 C21 C CH2 0.000 -5.952 -4.559 6.596
KX1 H21 H H 0.000 -6.582 -4.793 7.457
KX1 H21A H H 0.000 -6.202 -5.229 5.771
KX1 C20 C CH2 0.000 -6.189 -3.109 6.168
KX1 H20A H H 0.000 -5.953 -2.442 6.999
KX1 H20 H H 0.000 -7.236 -2.981 5.885
KX1 C3 C CR16 0.000 -5.195 0.701 0.168
KX1 H3 H H 0.000 -6.268 0.846 0.203
KX1 C2 C CR6 0.000 -4.495 0.874 -1.018
KX1 C10 C CH1 0.000 -5.217 1.266 -2.280
KX1 H10 H H 0.000 -4.504 1.751 -2.961
KX1 C13 C CH2 0.000 -6.331 2.271 -1.927
KX1 H13 H H 0.000 -5.976 2.966 -1.163
KX1 H13A H H 0.000 -7.207 1.738 -1.552
KX1 C15 C CH2 0.000 -6.699 3.035 -3.170
KX1 H15 H H 0.000 -5.827 3.049 -3.826
KX1 H15A H H 0.000 -6.947 4.057 -2.874
KX1 C16 C CH2 0.000 -7.894 2.410 -3.914
KX1 H16 H H 0.000 -7.902 2.813 -4.929
KX1 H16A H H 0.000 -8.805 2.715 -3.396
KX1 C14 C CH2 0.000 -7.824 0.872 -3.971
KX1 H14 H H 0.000 -8.505 0.533 -4.755
KX1 H14A H H 0.000 -8.159 0.484 -3.007
KX1 C12 C CH2 0.000 -6.436 0.369 -4.260
KX1 H12 H H 0.000 -5.871 1.129 -4.803
KX1 H12A H H 0.000 -6.487 -0.542 -4.860
KX1 C11 C CH2 0.000 -5.735 0.066 -2.919
KX1 H11A H H 0.000 -4.914 -0.626 -3.118
KX1 H11 H H 0.000 -6.462 -0.414 -2.261
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
KX1 N19 n/a C17 START
KX1 C17 N19 C6 .
KX1 C6 C17 N5 .
KX1 N1 C6 . .
KX1 N5 C6 C4 .
KX1 C4 N5 C3 .
KX1 C7 C4 C8 .
KX1 H7 C7 . .
KX1 H7A C7 . .
KX1 C8 C7 C9 .
KX1 H8 C8 . .
KX1 H8A C8 . .
KX1 C9 C8 N18 .
KX1 H9 C9 . .
KX1 H9A C9 . .
KX1 N18 C9 C24 .
KX1 C24 N18 C23 .
KX1 H24 C24 . .
KX1 H24A C24 . .
KX1 C23 C24 C22 .
KX1 H23 C23 . .
KX1 H23A C23 . .
KX1 C22 C23 C21 .
KX1 H22 C22 . .
KX1 H22A C22 . .
KX1 C21 C22 C20 .
KX1 H21 C21 . .
KX1 H21A C21 . .
KX1 C20 C21 H20 .
KX1 H20A C20 . .
KX1 H20 C20 . .
KX1 C3 C4 C2 .
KX1 H3 C3 . .
KX1 C2 C3 C10 .
KX1 C10 C2 C13 .
KX1 H10 C10 . .
KX1 C13 C10 C15 .
KX1 H13 C13 . .
KX1 H13A C13 . .
KX1 C15 C13 C16 .
KX1 H15 C15 . .
KX1 H15A C15 . .
KX1 C16 C15 C14 .
KX1 H16 C16 . .
KX1 H16A C16 . .
KX1 C14 C16 C12 .
KX1 H14 C14 . .
KX1 H14A C14 . .
KX1 C12 C14 C11 .
KX1 H12 C12 . .
KX1 H12A C12 . .
KX1 C11 C12 H11 .
KX1 H11A C11 . .
KX1 H11 C11 . END
KX1 N1 C2 . ADD
KX1 C10 C11 . ADD
KX1 N18 C20 . 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
KX1 N1 C2 double 1.350 0.020
KX1 N1 C6 single 1.350 0.020
KX1 C2 C3 single 1.390 0.020
KX1 C10 C2 single 1.480 0.020
KX1 C3 C4 double 1.390 0.020
KX1 C4 N5 single 1.350 0.020
KX1 C7 C4 single 1.511 0.020
KX1 N5 C6 double 1.350 0.020
KX1 C6 C17 single 1.285 0.020
KX1 C8 C7 single 1.524 0.020
KX1 C9 C8 single 1.524 0.020
KX1 N18 C9 single 1.469 0.020
KX1 C10 C11 single 1.524 0.020
KX1 C13 C10 single 1.524 0.020
KX1 C11 C12 single 1.524 0.020
KX1 C12 C14 single 1.524 0.020
KX1 C15 C13 single 1.524 0.020
KX1 C14 C16 single 1.524 0.020
KX1 C16 C15 single 1.524 0.020
KX1 C17 N19 triple 1.158 0.020
KX1 N18 C20 single 1.469 0.020
KX1 C24 N18 single 1.469 0.020
KX1 C20 C21 single 1.524 0.020
KX1 C21 C22 single 1.524 0.020
KX1 C22 C23 single 1.524 0.020
KX1 C23 C24 single 1.524 0.020
KX1 H3 C3 single 1.083 0.020
KX1 H7 C7 single 1.092 0.020
KX1 H7A C7 single 1.092 0.020
KX1 H8 C8 single 1.092 0.020
KX1 H8A C8 single 1.092 0.020
KX1 H9 C9 single 1.092 0.020
KX1 H9A C9 single 1.092 0.020
KX1 H10 C10 single 1.099 0.020
KX1 H11 C11 single 1.092 0.020
KX1 H11A C11 single 1.092 0.020
KX1 H12 C12 single 1.092 0.020
KX1 H12A C12 single 1.092 0.020
KX1 H13 C13 single 1.092 0.020
KX1 H13A C13 single 1.092 0.020
KX1 H14 C14 single 1.092 0.020
KX1 H14A C14 single 1.092 0.020
KX1 H15 C15 single 1.092 0.020
KX1 H15A C15 single 1.092 0.020
KX1 H16 C16 single 1.092 0.020
KX1 H16A C16 single 1.092 0.020
KX1 H20 C20 single 1.092 0.020
KX1 H20A C20 single 1.092 0.020
KX1 H21 C21 single 1.092 0.020
KX1 H21A C21 single 1.092 0.020
KX1 H22 C22 single 1.092 0.020
KX1 H22A C22 single 1.092 0.020
KX1 H23 C23 single 1.092 0.020
KX1 H23A C23 single 1.092 0.020
KX1 H24 C24 single 1.092 0.020
KX1 H24A C24 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
KX1 N19 C17 C6 180.000 3.000
KX1 C17 C6 N1 120.000 3.000
KX1 C17 C6 N5 120.000 3.000
KX1 N1 C6 N5 120.000 3.000
KX1 C6 N1 C2 120.000 3.000
KX1 C6 N5 C4 120.000 3.000
KX1 N5 C4 C7 120.000 3.000
KX1 N5 C4 C3 120.000 3.000
KX1 C7 C4 C3 120.000 3.000
KX1 C4 C7 H7 109.470 3.000
KX1 C4 C7 H7A 109.470 3.000
KX1 C4 C7 C8 109.470 3.000
KX1 H7 C7 H7A 107.900 3.000
KX1 H7 C7 C8 109.470 3.000
KX1 H7A C7 C8 109.470 3.000
KX1 C7 C8 H8 109.470 3.000
KX1 C7 C8 H8A 109.470 3.000
KX1 C7 C8 C9 111.000 3.000
KX1 H8 C8 H8A 107.900 3.000
KX1 H8 C8 C9 109.470 3.000
KX1 H8A C8 C9 109.470 3.000
KX1 C8 C9 H9 109.470 3.000
KX1 C8 C9 H9A 109.470 3.000
KX1 C8 C9 N18 109.470 3.000
KX1 H9 C9 H9A 107.900 3.000
KX1 H9 C9 N18 109.470 3.000
KX1 H9A C9 N18 109.470 3.000
KX1 C9 N18 C24 109.470 3.000
KX1 C9 N18 C20 109.470 3.000
KX1 C24 N18 C20 109.470 3.000
KX1 N18 C24 H24 109.470 3.000
KX1 N18 C24 H24A 109.470 3.000
KX1 N18 C24 C23 109.470 3.000
KX1 H24 C24 H24A 107.900 3.000
KX1 H24 C24 C23 109.470 3.000
KX1 H24A C24 C23 109.470 3.000
KX1 C24 C23 H23 109.470 3.000
KX1 C24 C23 H23A 109.470 3.000
KX1 C24 C23 C22 111.000 3.000
KX1 H23 C23 H23A 107.900 3.000
KX1 H23 C23 C22 109.470 3.000
KX1 H23A C23 C22 109.470 3.000
KX1 C23 C22 H22 109.470 3.000
KX1 C23 C22 H22A 109.470 3.000
KX1 C23 C22 C21 111.000 3.000
KX1 H22 C22 H22A 107.900 3.000
KX1 H22 C22 C21 109.470 3.000
KX1 H22A C22 C21 109.470 3.000
KX1 C22 C21 H21 109.470 3.000
KX1 C22 C21 H21A 109.470 3.000
KX1 C22 C21 C20 111.000 3.000
KX1 H21 C21 H21A 107.900 3.000
KX1 H21 C21 C20 109.470 3.000
KX1 H21A C21 C20 109.470 3.000
KX1 C21 C20 H20A 109.470 3.000
KX1 C21 C20 H20 109.470 3.000
KX1 C21 C20 N18 109.470 3.000
KX1 H20A C20 H20 107.900 3.000
KX1 H20A C20 N18 109.470 3.000
KX1 H20 C20 N18 109.470 3.000
KX1 C4 C3 H3 120.000 3.000
KX1 C4 C3 C2 120.000 3.000
KX1 H3 C3 C2 120.000 3.000
KX1 C3 C2 C10 120.000 3.000
KX1 C3 C2 N1 120.000 3.000
KX1 C10 C2 N1 120.000 3.000
KX1 C2 C10 H10 109.470 3.000
KX1 C2 C10 C13 109.470 3.000
KX1 C2 C10 C11 109.470 3.000
KX1 H10 C10 C13 108.340 3.000
KX1 H10 C10 C11 108.340 3.000
KX1 C13 C10 C11 109.470 3.000
KX1 C10 C13 H13 109.470 3.000
KX1 C10 C13 H13A 109.470 3.000
KX1 C10 C13 C15 111.000 3.000
KX1 H13 C13 H13A 107.900 3.000
KX1 H13 C13 C15 109.470 3.000
KX1 H13A C13 C15 109.470 3.000
KX1 C13 C15 H15 109.470 3.000
KX1 C13 C15 H15A 109.470 3.000
KX1 C13 C15 C16 111.000 3.000
KX1 H15 C15 H15A 107.900 3.000
KX1 H15 C15 C16 109.470 3.000
KX1 H15A C15 C16 109.470 3.000
KX1 C15 C16 H16 109.470 3.000
KX1 C15 C16 H16A 109.470 3.000
KX1 C15 C16 C14 111.000 3.000
KX1 H16 C16 H16A 107.900 3.000
KX1 H16 C16 C14 109.470 3.000
KX1 H16A C16 C14 109.470 3.000
KX1 C16 C14 H14 109.470 3.000
KX1 C16 C14 H14A 109.470 3.000
KX1 C16 C14 C12 111.000 3.000
KX1 H14 C14 H14A 107.900 3.000
KX1 H14 C14 C12 109.470 3.000
KX1 H14A C14 C12 109.470 3.000
KX1 C14 C12 H12 109.470 3.000
KX1 C14 C12 H12A 109.470 3.000
KX1 C14 C12 C11 111.000 3.000
KX1 H12 C12 H12A 107.900 3.000
KX1 H12 C12 C11 109.470 3.000
KX1 H12A C12 C11 109.470 3.000
KX1 C12 C11 H11A 109.470 3.000
KX1 C12 C11 H11 109.470 3.000
KX1 C12 C11 C10 111.000 3.000
KX1 H11A C11 H11 107.900 3.000
KX1 H11A C11 C10 109.470 3.000
KX1 H11 C11 C10 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
KX1 var_1 N19 C17 C6 N5 74.102 20.000 1
KX1 CONST_1 C17 C6 N1 C2 180.000 0.000 0
KX1 CONST_2 C6 N1 C2 C3 0.000 0.000 0
KX1 CONST_3 C17 C6 N5 C4 180.000 0.000 0
KX1 CONST_4 C6 N5 C4 C3 0.000 0.000 0
KX1 var_2 N5 C4 C7 C8 -55.046 20.000 2
KX1 var_3 C4 C7 C8 C9 -179.984 20.000 3
KX1 var_4 C7 C8 C9 N18 179.991 20.000 3
KX1 var_5 C8 C9 N18 C24 65.746 20.000 1
KX1 var_6 C9 N18 C20 C21 180.000 20.000 1
KX1 var_7 C9 N18 C24 C23 180.000 20.000 1
KX1 var_8 N18 C24 C23 C22 -60.000 20.000 3
KX1 var_9 C24 C23 C22 C21 60.000 20.000 3
KX1 var_10 C23 C22 C21 C20 -60.000 20.000 3
KX1 var_11 C22 C21 C20 N18 60.000 20.000 3
KX1 CONST_5 N5 C4 C3 C2 0.000 0.000 0
KX1 CONST_6 C4 C3 C2 C10 180.000 0.000 0
KX1 var_12 C3 C2 C10 C13 37.893 20.000 1
KX1 var_13 C2 C10 C11 C12 -177.304 20.000 3
KX1 var_14 C2 C10 C13 C15 159.261 20.000 3
KX1 var_15 C10 C13 C15 C16 94.124 20.000 3
KX1 var_16 C13 C15 C16 C14 -41.680 20.000 3
KX1 var_17 C15 C16 C14 C12 -41.712 20.000 3
KX1 var_18 C16 C14 C12 C11 94.146 20.000 3
KX1 var_19 C14 C12 C11 C10 -80.009 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
KX1 chir_01 C10 C2 C11 C13 negativ
KX1 chir_02 N18 C9 C20 C24 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
KX1 plan-1 N1 0.020
KX1 plan-1 C2 0.020
KX1 plan-1 C6 0.020
KX1 plan-1 C3 0.020
KX1 plan-1 C4 0.020
KX1 plan-1 N5 0.020
KX1 plan-1 C10 0.020
KX1 plan-1 H3 0.020
KX1 plan-1 C7 0.020
KX1 plan-1 C17 0.020
# ------------------------------------------------------
|
