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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
JNO JNO '2-{4-[(4-imidazo[1,2-a]pyridin-3-ylp' non-polymer 50 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JNO
#
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
JNO O04 O O 0.000 0.000 0.000 0.000
JNO C03 C C 0.000 0.312 -0.335 -1.123
JNO N02 N NH1 0.000 1.559 -0.096 -1.575
JNO HN02 H H 0.000 1.819 -0.373 -2.510
JNO C01 C CH3 0.000 2.539 0.566 -0.708
JNO H01B H H 0.000 2.692 -0.014 0.166
JNO H01A H H 0.000 3.459 0.671 -1.225
JNO H01 H H 0.000 2.181 1.526 -0.433
JNO C05 C CH2 0.000 -0.694 -1.016 -2.014
JNO H05 H H 0.000 -0.320 -2.003 -2.294
JNO H05A H H 0.000 -0.847 -0.417 -2.913
JNO N06 N NT 0.000 -1.967 -1.159 -1.295
JNO C11 C CH2 0.000 -2.567 0.153 -1.021
JNO H11 H H 0.000 -2.847 0.627 -1.964
JNO H11A H H 0.000 -1.842 0.782 -0.501
JNO C10 C CH2 0.000 -3.811 -0.025 -0.148
JNO H10 H H 0.000 -4.265 0.950 0.043
JNO H10A H H 0.000 -3.528 -0.486 0.801
JNO C09 C CH1 0.000 -4.814 -0.924 -0.875
JNO H09 H H 0.000 -5.129 -0.440 -1.810
JNO C08 C CH2 0.000 -4.149 -2.266 -1.192
JNO H08 H H 0.000 -4.846 -2.897 -1.748
JNO H08A H H 0.000 -3.872 -2.765 -0.261
JNO C07 C CH2 0.000 -2.895 -2.023 -2.035
JNO H07A H H 0.000 -3.177 -1.540 -2.972
JNO H07 H H 0.000 -2.412 -2.979 -2.250
JNO N12 N NH1 0.000 -5.983 -1.146 -0.020
JNO HN12 H H 0.000 -6.033 -1.968 0.564
JNO C13 C CR6 0.000 -7.020 -0.230 -0.015
JNO N18 N NRD6 0.000 -6.936 0.845 -0.786
JNO C17 C CR16 0.000 -7.909 1.744 -0.814
JNO H17 H H 0.000 -7.832 2.614 -1.455
JNO C16 C CR16 0.000 -9.023 1.562 -0.018
JNO H16 H H 0.000 -9.830 2.284 -0.019
JNO C15 C CR6 0.000 -9.084 0.419 0.792
JNO N14 N NRD6 0.000 -8.067 -0.447 0.765
JNO C19 C CR5 0.000 -10.249 0.177 1.659
JNO C27 C CR15 0.000 -10.506 -0.959 2.397
JNO H27 H H 0.000 -9.880 -1.842 2.441
JNO N26 N NRD5 0.000 -11.652 -0.785 3.044
JNO C25 C CR56 0.000 -12.154 0.411 2.752
JNO N20 N NR56 0.000 -11.301 1.040 1.886
JNO C24 C CR16 0.000 -13.330 1.064 3.166
JNO H24 H H 0.000 -14.014 0.578 3.851
JNO C23 C CR16 0.000 -13.599 2.315 2.697
JNO H23 H H 0.000 -14.500 2.830 3.007
JNO C22 C CR16 0.000 -12.704 2.932 1.811
JNO H22 H H 0.000 -12.914 3.926 1.436
JNO C21 C CR16 0.000 -11.580 2.290 1.424
JNO H21 H H 0.000 -10.894 2.775 0.740
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
JNO O04 n/a C03 START
JNO C03 O04 C05 .
JNO N02 C03 C01 .
JNO HN02 N02 . .
JNO C01 N02 H01 .
JNO H01B C01 . .
JNO H01A C01 . .
JNO H01 C01 . .
JNO C05 C03 N06 .
JNO H05 C05 . .
JNO H05A C05 . .
JNO N06 C05 C11 .
JNO C11 N06 C10 .
JNO H11 C11 . .
JNO H11A C11 . .
JNO C10 C11 C09 .
JNO H10 C10 . .
JNO H10A C10 . .
JNO C09 C10 N12 .
JNO H09 C09 . .
JNO C08 C09 C07 .
JNO H08 C08 . .
JNO H08A C08 . .
JNO C07 C08 H07 .
JNO H07A C07 . .
JNO H07 C07 . .
JNO N12 C09 C13 .
JNO HN12 N12 . .
JNO C13 N12 N18 .
JNO N18 C13 C17 .
JNO C17 N18 C16 .
JNO H17 C17 . .
JNO C16 C17 C15 .
JNO H16 C16 . .
JNO C15 C16 C19 .
JNO N14 C15 . .
JNO C19 C15 C27 .
JNO C27 C19 N26 .
JNO H27 C27 . .
JNO N26 C27 C25 .
JNO C25 N26 C24 .
JNO N20 C25 . .
JNO C24 C25 C23 .
JNO H24 C24 . .
JNO C23 C24 C22 .
JNO H23 C23 . .
JNO C22 C23 C21 .
JNO H22 C22 . .
JNO C21 C22 H21 .
JNO H21 C21 . END
JNO N06 C07 . ADD
JNO C13 N14 . ADD
JNO C19 N20 . ADD
JNO N20 C21 . 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
JNO C01 N02 single 1.450 0.020
JNO N02 C03 single 1.330 0.020
JNO C03 O04 double 1.220 0.020
JNO C05 C03 single 1.510 0.020
JNO N06 C05 single 1.469 0.020
JNO N06 C07 single 1.469 0.020
JNO C11 N06 single 1.469 0.020
JNO C07 C08 single 1.524 0.020
JNO C08 C09 single 1.524 0.020
JNO C09 C10 single 1.524 0.020
JNO N12 C09 single 1.450 0.020
JNO C10 C11 single 1.524 0.020
JNO C13 N12 single 1.350 0.020
JNO C13 N14 double 1.350 0.020
JNO N18 C13 single 1.350 0.020
JNO N14 C15 single 1.350 0.020
JNO C15 C16 double 1.390 0.020
JNO C19 C15 single 1.490 0.020
JNO C16 C17 single 1.390 0.020
JNO C17 N18 double 1.337 0.020
JNO C19 N20 single 1.337 0.020
JNO C27 C19 double 1.387 0.020
JNO N20 C21 single 1.337 0.020
JNO N20 C25 single 1.337 0.020
JNO C21 C22 double 1.390 0.020
JNO C22 C23 single 1.390 0.020
JNO C23 C24 double 1.390 0.020
JNO C24 C25 single 1.390 0.020
JNO C25 N26 double 1.350 0.020
JNO N26 C27 single 1.350 0.020
JNO H01 C01 single 1.059 0.020
JNO H01A C01 single 1.059 0.020
JNO H01B C01 single 1.059 0.020
JNO HN02 N02 single 1.010 0.020
JNO H05 C05 single 1.092 0.020
JNO H05A C05 single 1.092 0.020
JNO H07 C07 single 1.092 0.020
JNO H07A C07 single 1.092 0.020
JNO H08 C08 single 1.092 0.020
JNO H08A C08 single 1.092 0.020
JNO H09 C09 single 1.099 0.020
JNO H10 C10 single 1.092 0.020
JNO H10A C10 single 1.092 0.020
JNO H11 C11 single 1.092 0.020
JNO H11A C11 single 1.092 0.020
JNO HN12 N12 single 1.010 0.020
JNO H16 C16 single 1.083 0.020
JNO H17 C17 single 1.083 0.020
JNO H21 C21 single 1.083 0.020
JNO H22 C22 single 1.083 0.020
JNO H23 C23 single 1.083 0.020
JNO H24 C24 single 1.083 0.020
JNO H27 C27 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
JNO O04 C03 N02 123.000 3.000
JNO O04 C03 C05 120.500 3.000
JNO N02 C03 C05 116.500 3.000
JNO C03 N02 HN02 120.000 3.000
JNO C03 N02 C01 121.500 3.000
JNO HN02 N02 C01 118.500 3.000
JNO N02 C01 H01B 109.470 3.000
JNO N02 C01 H01A 109.470 3.000
JNO N02 C01 H01 109.470 3.000
JNO H01B C01 H01A 109.470 3.000
JNO H01B C01 H01 109.470 3.000
JNO H01A C01 H01 109.470 3.000
JNO C03 C05 H05 109.470 3.000
JNO C03 C05 H05A 109.470 3.000
JNO C03 C05 N06 109.500 3.000
JNO H05 C05 H05A 107.900 3.000
JNO H05 C05 N06 109.470 3.000
JNO H05A C05 N06 109.470 3.000
JNO C05 N06 C11 109.470 3.000
JNO C05 N06 C07 109.470 3.000
JNO C11 N06 C07 109.470 3.000
JNO N06 C11 H11 109.470 3.000
JNO N06 C11 H11A 109.470 3.000
JNO N06 C11 C10 109.470 3.000
JNO H11 C11 H11A 107.900 3.000
JNO H11 C11 C10 109.470 3.000
JNO H11A C11 C10 109.470 3.000
JNO C11 C10 H10 109.470 3.000
JNO C11 C10 H10A 109.470 3.000
JNO C11 C10 C09 111.000 3.000
JNO H10 C10 H10A 107.900 3.000
JNO H10 C10 C09 109.470 3.000
JNO H10A C10 C09 109.470 3.000
JNO C10 C09 H09 108.340 3.000
JNO C10 C09 C08 109.470 3.000
JNO C10 C09 N12 110.000 3.000
JNO H09 C09 C08 108.340 3.000
JNO H09 C09 N12 108.550 3.000
JNO C08 C09 N12 110.000 3.000
JNO C09 C08 H08 109.470 3.000
JNO C09 C08 H08A 109.470 3.000
JNO C09 C08 C07 111.000 3.000
JNO H08 C08 H08A 107.900 3.000
JNO H08 C08 C07 109.470 3.000
JNO H08A C08 C07 109.470 3.000
JNO C08 C07 H07A 109.470 3.000
JNO C08 C07 H07 109.470 3.000
JNO C08 C07 N06 109.470 3.000
JNO H07A C07 H07 107.900 3.000
JNO H07A C07 N06 109.470 3.000
JNO H07 C07 N06 109.470 3.000
JNO C09 N12 HN12 118.500 3.000
JNO C09 N12 C13 120.000 3.000
JNO HN12 N12 C13 120.000 3.000
JNO N12 C13 N18 120.000 3.000
JNO N12 C13 N14 120.000 3.000
JNO N18 C13 N14 120.000 3.000
JNO C13 N18 C17 120.000 3.000
JNO N18 C17 H17 120.000 3.000
JNO N18 C17 C16 120.000 3.000
JNO H17 C17 C16 120.000 3.000
JNO C17 C16 H16 120.000 3.000
JNO C17 C16 C15 120.000 3.000
JNO H16 C16 C15 120.000 3.000
JNO C16 C15 N14 120.000 3.000
JNO C16 C15 C19 120.000 3.000
JNO N14 C15 C19 120.000 3.000
JNO C15 N14 C13 120.000 3.000
JNO C15 C19 C27 126.000 3.000
JNO C15 C19 N20 108.000 3.000
JNO C27 C19 N20 108.000 3.000
JNO C19 C27 H27 126.000 3.000
JNO C19 C27 N26 108.000 3.000
JNO H27 C27 N26 126.000 3.000
JNO C27 N26 C25 108.000 3.000
JNO N26 C25 N20 108.000 3.000
JNO N26 C25 C24 132.000 3.000
JNO N20 C25 C24 120.000 3.000
JNO C25 N20 C19 108.000 3.000
JNO C25 N20 C21 120.000 3.000
JNO C19 N20 C21 132.000 3.000
JNO C25 C24 H24 120.000 3.000
JNO C25 C24 C23 120.000 3.000
JNO H24 C24 C23 120.000 3.000
JNO C24 C23 H23 120.000 3.000
JNO C24 C23 C22 120.000 3.000
JNO H23 C23 C22 120.000 3.000
JNO C23 C22 H22 120.000 3.000
JNO C23 C22 C21 120.000 3.000
JNO H22 C22 C21 120.000 3.000
JNO C22 C21 H21 120.000 3.000
JNO C22 C21 N20 120.000 3.000
JNO H21 C21 N20 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
JNO CONST_1 O04 C03 N02 C01 0.000 0.000 0
JNO var_1 C03 N02 C01 H01 -60.037 20.000 1
JNO var_2 O04 C03 C05 N06 -0.007 20.000 3
JNO var_3 C03 C05 N06 C11 65.778 20.000 1
JNO var_4 C05 N06 C07 C08 180.000 20.000 1
JNO var_5 C05 N06 C11 C10 180.000 20.000 1
JNO var_6 N06 C11 C10 C09 -60.000 20.000 3
JNO var_7 C11 C10 C09 N12 180.000 20.000 3
JNO var_8 C10 C09 C08 C07 -60.000 20.000 3
JNO var_9 C09 C08 C07 N06 60.000 20.000 3
JNO var_10 C10 C09 N12 C13 85.269 20.000 3
JNO var_11 C09 N12 C13 N18 -0.186 20.000 1
JNO CONST_2 N12 C13 N14 C15 180.000 0.000 0
JNO CONST_3 N12 C13 N18 C17 180.000 0.000 0
JNO CONST_4 C13 N18 C17 C16 0.000 0.000 0
JNO CONST_5 N18 C17 C16 C15 0.000 0.000 0
JNO CONST_6 C17 C16 C15 C19 180.000 0.000 0
JNO CONST_7 C16 C15 N14 C13 0.000 0.000 0
JNO var_12 C16 C15 C19 C27 172.901 20.000 1
JNO CONST_8 C15 C19 N20 C25 180.000 0.000 0
JNO CONST_9 C15 C19 C27 N26 180.000 0.000 0
JNO CONST_10 C19 C27 N26 C25 0.000 0.000 0
JNO CONST_11 C27 N26 C25 C24 180.000 0.000 0
JNO CONST_12 N26 C25 N20 C19 0.000 0.000 0
JNO CONST_13 C25 N20 C21 C22 0.000 0.000 0
JNO CONST_14 N26 C25 C24 C23 180.000 0.000 0
JNO CONST_15 C25 C24 C23 C22 0.000 0.000 0
JNO CONST_16 C24 C23 C22 C21 0.000 0.000 0
JNO CONST_17 C23 C22 C21 N20 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
JNO chir_01 N06 C05 C07 C11 positiv
JNO chir_02 C09 C08 C10 N12 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
JNO plan-1 N02 0.020
JNO plan-1 C01 0.020
JNO plan-1 C03 0.020
JNO plan-1 HN02 0.020
JNO plan-2 C03 0.020
JNO plan-2 N02 0.020
JNO plan-2 O04 0.020
JNO plan-2 C05 0.020
JNO plan-2 HN02 0.020
JNO plan-3 N12 0.020
JNO plan-3 C09 0.020
JNO plan-3 C13 0.020
JNO plan-3 HN12 0.020
JNO plan-4 C13 0.020
JNO plan-4 N12 0.020
JNO plan-4 N14 0.020
JNO plan-4 N18 0.020
JNO plan-4 C15 0.020
JNO plan-4 C16 0.020
JNO plan-4 C17 0.020
JNO plan-4 C19 0.020
JNO plan-4 H16 0.020
JNO plan-4 H17 0.020
JNO plan-4 HN12 0.020
JNO plan-5 C19 0.020
JNO plan-5 C15 0.020
JNO plan-5 N20 0.020
JNO plan-5 C27 0.020
JNO plan-5 N26 0.020
JNO plan-5 C21 0.020
JNO plan-5 C25 0.020
JNO plan-5 C22 0.020
JNO plan-5 C23 0.020
JNO plan-5 C24 0.020
JNO plan-5 H21 0.020
JNO plan-5 H22 0.020
JNO plan-5 H23 0.020
JNO plan-5 H24 0.020
JNO plan-5 H27 0.020
# ------------------------------------------------------
|
