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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
JNF JNF 'N-cyclohexyl-4-imidazo[1,2-a]pyridin' non-polymer 44 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JNF
#
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
JNF C01 C CH3 0.000 0.000 0.000 0.000
JNF H01 H H 0.000 0.305 0.299 0.970
JNF H01A H H 0.000 0.779 -0.553 -0.458
JNF H01B H H 0.000 -0.210 0.860 -0.583
JNF N02 N N 0.000 -1.200 -0.832 0.098
JNF C18 C CH1 0.000 -1.075 -2.286 0.240
JNF H18 H H 0.000 -2.076 -2.736 0.298
JNF C23 C CH2 0.000 -0.330 -2.853 -0.970
JNF H23 H H 0.000 0.664 -2.404 -1.028
JNF H23A H H 0.000 -0.886 -2.621 -1.881
JNF C22 C CH2 0.000 -0.199 -4.370 -0.823
JNF H22 H H 0.000 0.331 -4.774 -1.688
JNF H22A H H 0.000 -1.194 -4.816 -0.767
JNF C21 C CH2 0.000 0.580 -4.693 0.453
JNF H21 H H 0.000 1.575 -4.247 0.395
JNF H21A H H 0.000 0.674 -5.776 0.557
JNF C20 C CH2 0.000 -0.165 -4.125 1.663
JNF H20 H H 0.000 0.390 -4.358 2.574
JNF H20A H H 0.000 -1.159 -4.574 1.720
JNF C19 C CH2 0.000 -0.296 -2.608 1.516
JNF H19A H H 0.000 0.699 -2.161 1.460
JNF H19 H H 0.000 -0.827 -2.204 2.380
JNF C03 C CR6 0.000 -2.454 -0.247 0.058
JNF N17 N NRD6 0.000 -3.529 -1.017 0.144
JNF C16 C CR16 0.000 -4.748 -0.497 0.114
JNF H16 H H 0.000 -5.618 -1.137 0.192
JNF C15 C CR16 0.000 -4.897 0.869 -0.018
JNF H15 H H 0.000 -5.881 1.320 -0.049
JNF C05 C CR6 0.000 -3.742 1.661 -0.112
JNF N04 N NRD6 0.000 -2.548 1.067 -0.070
JNF C06 C CR5 0.000 -3.847 3.123 -0.255
JNF C14 C CR15 0.000 -2.810 4.030 -0.220
JNF H14 H H 0.000 -1.763 3.792 -0.080
JNF N13 N NRD5 0.000 -3.315 5.247 -0.388
JNF C08 C CR56 0.000 -4.635 5.169 -0.521
JNF N07 N NR56 0.000 -5.002 3.852 -0.443
JNF C12 C CR16 0.000 -6.311 3.490 -0.550
JNF H12 H H 0.000 -6.585 2.445 -0.484
JNF C11 C CR16 0.000 -7.270 4.423 -0.736
JNF H11 H H 0.000 -8.307 4.122 -0.821
JNF C10 C CR16 0.000 -6.927 5.781 -0.821
JNF H10 H H 0.000 -7.697 6.529 -0.969
JNF C09 C CR16 0.000 -5.621 6.154 -0.715
JNF H09 H H 0.000 -5.345 7.199 -0.780
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
JNF C01 n/a N02 START
JNF H01 C01 . .
JNF H01A C01 . .
JNF H01B C01 . .
JNF N02 C01 C03 .
JNF C18 N02 C23 .
JNF H18 C18 . .
JNF C23 C18 C22 .
JNF H23 C23 . .
JNF H23A C23 . .
JNF C22 C23 C21 .
JNF H22 C22 . .
JNF H22A C22 . .
JNF C21 C22 C20 .
JNF H21 C21 . .
JNF H21A C21 . .
JNF C20 C21 C19 .
JNF H20 C20 . .
JNF H20A C20 . .
JNF C19 C20 H19 .
JNF H19A C19 . .
JNF H19 C19 . .
JNF C03 N02 N17 .
JNF N17 C03 C16 .
JNF C16 N17 C15 .
JNF H16 C16 . .
JNF C15 C16 C05 .
JNF H15 C15 . .
JNF C05 C15 C06 .
JNF N04 C05 . .
JNF C06 C05 C14 .
JNF C14 C06 N13 .
JNF H14 C14 . .
JNF N13 C14 C08 .
JNF C08 N13 N07 .
JNF N07 C08 C12 .
JNF C12 N07 C11 .
JNF H12 C12 . .
JNF C11 C12 C10 .
JNF H11 C11 . .
JNF C10 C11 C09 .
JNF H10 C10 . .
JNF C09 C10 H09 .
JNF H09 C09 . END
JNF C03 N04 . ADD
JNF C06 N07 . ADD
JNF C08 C09 . ADD
JNF 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
JNF N02 C01 single 1.455 0.020
JNF C03 N02 single 1.400 0.020
JNF C18 N02 single 1.455 0.020
JNF C03 N04 double 1.350 0.020
JNF N17 C03 single 1.350 0.020
JNF N04 C05 single 1.350 0.020
JNF C06 C05 single 1.490 0.020
JNF C05 C15 double 1.390 0.020
JNF C06 N07 single 1.337 0.020
JNF C14 C06 double 1.387 0.020
JNF N07 C08 single 1.337 0.020
JNF C12 N07 single 1.337 0.020
JNF C08 C09 single 1.390 0.020
JNF C08 N13 double 1.350 0.020
JNF C09 C10 double 1.390 0.020
JNF C10 C11 single 1.390 0.020
JNF C11 C12 double 1.390 0.020
JNF N13 C14 single 1.350 0.020
JNF C15 C16 single 1.390 0.020
JNF C16 N17 double 1.337 0.020
JNF C18 C19 single 1.524 0.020
JNF C23 C18 single 1.524 0.020
JNF C19 C20 single 1.524 0.020
JNF C20 C21 single 1.524 0.020
JNF C21 C22 single 1.524 0.020
JNF C22 C23 single 1.524 0.020
JNF H01 C01 single 1.059 0.020
JNF H01A C01 single 1.059 0.020
JNF H01B C01 single 1.059 0.020
JNF H09 C09 single 1.083 0.020
JNF H10 C10 single 1.083 0.020
JNF H11 C11 single 1.083 0.020
JNF H12 C12 single 1.083 0.020
JNF H14 C14 single 1.083 0.020
JNF H15 C15 single 1.083 0.020
JNF H16 C16 single 1.083 0.020
JNF H18 C18 single 1.099 0.020
JNF H19 C19 single 1.092 0.020
JNF H19A C19 single 1.092 0.020
JNF H20 C20 single 1.092 0.020
JNF H20A C20 single 1.092 0.020
JNF H21 C21 single 1.092 0.020
JNF H21A C21 single 1.092 0.020
JNF H22 C22 single 1.092 0.020
JNF H22A C22 single 1.092 0.020
JNF H23 C23 single 1.092 0.020
JNF H23A C23 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
JNF H01 C01 H01A 109.470 3.000
JNF H01 C01 H01B 109.470 3.000
JNF H01A C01 H01B 109.470 3.000
JNF H01 C01 N02 109.470 3.000
JNF H01A C01 N02 109.470 3.000
JNF H01B C01 N02 109.470 3.000
JNF C01 N02 C18 120.000 3.000
JNF C01 N02 C03 120.000 3.000
JNF C18 N02 C03 120.000 3.000
JNF N02 C18 H18 109.470 3.000
JNF N02 C18 C23 105.000 3.000
JNF N02 C18 C19 105.000 3.000
JNF H18 C18 C23 108.340 3.000
JNF H18 C18 C19 108.340 3.000
JNF C23 C18 C19 109.470 3.000
JNF C18 C23 H23 109.470 3.000
JNF C18 C23 H23A 109.470 3.000
JNF C18 C23 C22 111.000 3.000
JNF H23 C23 H23A 107.900 3.000
JNF H23 C23 C22 109.470 3.000
JNF H23A C23 C22 109.470 3.000
JNF C23 C22 H22 109.470 3.000
JNF C23 C22 H22A 109.470 3.000
JNF C23 C22 C21 111.000 3.000
JNF H22 C22 H22A 107.900 3.000
JNF H22 C22 C21 109.470 3.000
JNF H22A C22 C21 109.470 3.000
JNF C22 C21 H21 109.470 3.000
JNF C22 C21 H21A 109.470 3.000
JNF C22 C21 C20 111.000 3.000
JNF H21 C21 H21A 107.900 3.000
JNF H21 C21 C20 109.470 3.000
JNF H21A C21 C20 109.470 3.000
JNF C21 C20 H20 109.470 3.000
JNF C21 C20 H20A 109.470 3.000
JNF C21 C20 C19 111.000 3.000
JNF H20 C20 H20A 107.900 3.000
JNF H20 C20 C19 109.470 3.000
JNF H20A C20 C19 109.470 3.000
JNF C20 C19 H19A 109.470 3.000
JNF C20 C19 H19 109.470 3.000
JNF C20 C19 C18 111.000 3.000
JNF H19A C19 H19 107.900 3.000
JNF H19A C19 C18 109.470 3.000
JNF H19 C19 C18 109.470 3.000
JNF N02 C03 N17 120.000 3.000
JNF N02 C03 N04 120.000 3.000
JNF N17 C03 N04 120.000 3.000
JNF C03 N17 C16 120.000 3.000
JNF N17 C16 H16 120.000 3.000
JNF N17 C16 C15 120.000 3.000
JNF H16 C16 C15 120.000 3.000
JNF C16 C15 H15 120.000 3.000
JNF C16 C15 C05 120.000 3.000
JNF H15 C15 C05 120.000 3.000
JNF C15 C05 N04 120.000 3.000
JNF C15 C05 C06 120.000 3.000
JNF N04 C05 C06 120.000 3.000
JNF C05 N04 C03 120.000 3.000
JNF C05 C06 C14 126.000 3.000
JNF C05 C06 N07 108.000 3.000
JNF C14 C06 N07 108.000 3.000
JNF C06 C14 H14 126.000 3.000
JNF C06 C14 N13 108.000 3.000
JNF H14 C14 N13 126.000 3.000
JNF C14 N13 C08 108.000 3.000
JNF N13 C08 N07 108.000 3.000
JNF N13 C08 C09 132.000 3.000
JNF N07 C08 C09 120.000 3.000
JNF C08 N07 C12 120.000 3.000
JNF C08 N07 C06 108.000 3.000
JNF C12 N07 C06 132.000 3.000
JNF N07 C12 H12 120.000 3.000
JNF N07 C12 C11 120.000 3.000
JNF H12 C12 C11 120.000 3.000
JNF C12 C11 H11 120.000 3.000
JNF C12 C11 C10 120.000 3.000
JNF H11 C11 C10 120.000 3.000
JNF C11 C10 H10 120.000 3.000
JNF C11 C10 C09 120.000 3.000
JNF H10 C10 C09 120.000 3.000
JNF C10 C09 H09 120.000 3.000
JNF C10 C09 C08 120.000 3.000
JNF H09 C09 C08 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
JNF var_1 H01B C01 N02 C03 -30.025 20.000 1
JNF var_2 C01 N02 C18 C23 -60.036 20.000 3
JNF var_3 N02 C18 C19 C20 180.000 20.000 3
JNF var_4 N02 C18 C23 C22 180.000 20.000 3
JNF var_5 C18 C23 C22 C21 -60.000 20.000 3
JNF var_6 C23 C22 C21 C20 60.000 20.000 3
JNF var_7 C22 C21 C20 C19 -60.000 20.000 3
JNF var_8 C21 C20 C19 C18 60.000 20.000 3
JNF var_9 C01 N02 C03 N17 179.765 20.000 1
JNF CONST_1 N02 C03 N04 C05 180.000 0.000 0
JNF CONST_2 N02 C03 N17 C16 180.000 0.000 0
JNF CONST_3 C03 N17 C16 C15 0.000 0.000 0
JNF CONST_4 N17 C16 C15 C05 0.000 0.000 0
JNF CONST_5 C16 C15 C05 C06 180.000 0.000 0
JNF CONST_6 C15 C05 N04 C03 0.000 0.000 0
JNF var_10 C15 C05 C06 C14 172.850 20.000 1
JNF CONST_7 C05 C06 N07 C08 180.000 0.000 0
JNF CONST_8 C05 C06 C14 N13 180.000 0.000 0
JNF CONST_9 C06 C14 N13 C08 0.000 0.000 0
JNF CONST_10 C14 N13 C08 N07 0.000 0.000 0
JNF CONST_11 N13 C08 C09 C10 180.000 0.000 0
JNF CONST_12 N13 C08 N07 C12 180.000 0.000 0
JNF CONST_13 C08 N07 C12 C11 0.000 0.000 0
JNF CONST_14 N07 C12 C11 C10 0.000 0.000 0
JNF CONST_15 C12 C11 C10 C09 0.000 0.000 0
JNF CONST_16 C11 C10 C09 C08 0.000 0.000 0
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
JNF chir_01 C18 N02 C19 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
JNF plan-1 N02 0.020
JNF plan-1 C01 0.020
JNF plan-1 C03 0.020
JNF plan-1 C18 0.020
JNF plan-2 C03 0.020
JNF plan-2 N02 0.020
JNF plan-2 N04 0.020
JNF plan-2 N17 0.020
JNF plan-2 C05 0.020
JNF plan-2 C15 0.020
JNF plan-2 C16 0.020
JNF plan-2 C06 0.020
JNF plan-2 H15 0.020
JNF plan-2 H16 0.020
JNF plan-3 C06 0.020
JNF plan-3 C05 0.020
JNF plan-3 N07 0.020
JNF plan-3 C14 0.020
JNF plan-3 N13 0.020
JNF plan-3 C08 0.020
JNF plan-3 C12 0.020
JNF plan-3 C09 0.020
JNF plan-3 C10 0.020
JNF plan-3 C11 0.020
JNF plan-3 H09 0.020
JNF plan-3 H10 0.020
JNF plan-3 H11 0.020
JNF plan-3 H12 0.020
JNF plan-3 H14 0.020
# ------------------------------------------------------
|
