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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
C92 C92 '"N'-(6-aminopyridin-3-yl)-N-(2-cyclo' non-polymer 53 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C92
#
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
C92 O15 O O 0.000 0.000 0.000 0.000
C92 C1 C C 0.000 -1.190 -0.209 -0.131
C92 N16 N NH1 0.000 -1.636 -1.465 -0.336
C92 HN16 H H 0.000 -2.616 -1.629 -0.517
C92 C17 C CR6 0.000 -0.740 -2.540 -0.298
C92 C18 C CR16 0.000 -0.946 -3.653 -1.099
C92 H18 H H 0.000 -1.808 -3.689 -1.753
C92 N19 N NRD6 0.000 -0.103 -4.669 -1.072
C92 C20 C CR6 0.000 0.957 -4.673 -0.280
C92 N27 N NH2 0.000 1.815 -5.769 -0.283
C92 HN2A H H 0.000 1.634 -6.568 -0.886
C92 HN27 H H 0.000 2.634 -5.789 0.319
C92 C21 C CR16 0.000 1.225 -3.592 0.554
C92 H21 H H 0.000 2.095 -3.600 1.199
C92 C22 C CR16 0.000 0.367 -2.508 0.550
C92 H22 H H 0.000 0.550 -1.653 1.189
C92 C2 C CR6 0.000 -2.150 0.914 -0.067
C92 C3 C CR16 0.000 -3.520 0.665 -0.090
C92 H3 H H 0.000 -3.886 -0.352 -0.154
C92 C7 C CR6 0.000 -1.683 2.229 0.017
C92 C14 C CH3 0.000 -0.201 2.501 0.042
C92 H14B H H 0.000 0.295 1.813 -0.592
C92 H14A H H 0.000 -0.018 3.488 -0.296
C92 H14 H H 0.000 0.161 2.394 1.032
C92 C6 C CR16 0.000 -2.578 3.280 0.072
C92 H6 H H 0.000 -2.212 4.297 0.133
C92 C5 C CR16 0.000 -3.938 3.039 0.050
C92 H5 H H 0.000 -4.634 3.867 0.095
C92 C4 C CR6 0.000 -4.417 1.729 -0.029
C92 C8 C C 0.000 -5.872 1.474 -0.053
C92 O9 O O 0.000 -6.288 0.334 -0.121
C92 N10 N NH1 0.000 -6.739 2.505 0.001
C92 HN10 H H 0.000 -6.394 3.452 0.057
C92 C11 C CH2 0.000 -8.182 2.251 -0.023
C92 H11 H H 0.000 -8.456 1.630 0.833
C92 H11A H H 0.000 -8.445 1.732 -0.947
C92 C13 C CH2 0.000 -8.934 3.581 0.049
C92 H13 H H 0.000 -8.658 4.202 -0.806
C92 H13A H H 0.000 -8.670 4.099 0.973
C92 C12 C CH1 0.000 -10.441 3.317 0.024
C92 H12 H H 0.000 -10.700 2.697 -0.846
C92 C23 C CH2 0.000 -11.210 4.649 -0.030
C92 H23A H H 0.000 -11.848 4.694 -0.915
C92 H23 H H 0.000 -10.520 5.496 -0.036
C92 C26 C CH2 0.000 -10.875 2.611 1.325
C92 H26 H H 0.000 -10.189 2.813 2.149
C92 H26A H H 0.000 -10.974 1.531 1.191
C92 C25 C CH2 0.000 -12.262 3.221 1.644
C92 H25 H H 0.000 -12.515 3.160 2.704
C92 H25A H H 0.000 -13.065 2.776 1.053
C92 C24 C CH2 0.000 -12.083 4.705 1.239
C92 H24A H H 0.000 -11.569 5.281 2.012
C92 H24 H H 0.000 -13.037 5.183 1.005
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
C92 O15 n/a C1 START
C92 C1 O15 C2 .
C92 N16 C1 C17 .
C92 HN16 N16 . .
C92 C17 N16 C18 .
C92 C18 C17 N19 .
C92 H18 C18 . .
C92 N19 C18 C20 .
C92 C20 N19 C21 .
C92 N27 C20 HN27 .
C92 HN2A N27 . .
C92 HN27 N27 . .
C92 C21 C20 C22 .
C92 H21 C21 . .
C92 C22 C21 H22 .
C92 H22 C22 . .
C92 C2 C1 C7 .
C92 C3 C2 H3 .
C92 H3 C3 . .
C92 C7 C2 C6 .
C92 C14 C7 H14 .
C92 H14B C14 . .
C92 H14A C14 . .
C92 H14 C14 . .
C92 C6 C7 C5 .
C92 H6 C6 . .
C92 C5 C6 C4 .
C92 H5 C5 . .
C92 C4 C5 C8 .
C92 C8 C4 N10 .
C92 O9 C8 . .
C92 N10 C8 C11 .
C92 HN10 N10 . .
C92 C11 N10 C13 .
C92 H11 C11 . .
C92 H11A C11 . .
C92 C13 C11 C12 .
C92 H13 C13 . .
C92 H13A C13 . .
C92 C12 C13 C26 .
C92 H12 C12 . .
C92 C23 C12 H23 .
C92 H23A C23 . .
C92 H23 C23 . .
C92 C26 C12 C25 .
C92 H26 C26 . .
C92 H26A C26 . .
C92 C25 C26 C24 .
C92 H25 C25 . .
C92 H25A C25 . .
C92 C24 C25 H24 .
C92 H24A C24 . .
C92 H24 C24 . END
C92 C23 C24 . ADD
C92 C4 C3 . ADD
C92 C17 C22 . 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
C92 C23 C24 single 1.524 0.020
C92 C23 C12 single 1.524 0.020
C92 H23 C23 single 1.092 0.020
C92 H23A C23 single 1.092 0.020
C92 C24 C25 single 1.524 0.020
C92 H24 C24 single 1.092 0.020
C92 H24A C24 single 1.092 0.020
C92 C25 C26 single 1.524 0.020
C92 H25 C25 single 1.092 0.020
C92 H25A C25 single 1.092 0.020
C92 C26 C12 single 1.524 0.020
C92 H26 C26 single 1.092 0.020
C92 H26A C26 single 1.092 0.020
C92 C12 C13 single 1.524 0.020
C92 H12 C12 single 1.099 0.020
C92 C13 C11 single 1.524 0.020
C92 H13 C13 single 1.092 0.020
C92 H13A C13 single 1.092 0.020
C92 C11 N10 single 1.450 0.020
C92 H11 C11 single 1.092 0.020
C92 H11A C11 single 1.092 0.020
C92 N10 C8 single 1.330 0.020
C92 HN10 N10 single 1.010 0.020
C92 O9 C8 double 1.220 0.020
C92 C8 C4 single 1.500 0.020
C92 C4 C5 double 1.390 0.020
C92 C4 C3 single 1.390 0.020
C92 C3 C2 double 1.390 0.020
C92 H3 C3 single 1.083 0.020
C92 C5 C6 single 1.390 0.020
C92 H5 C5 single 1.083 0.020
C92 C6 C7 double 1.390 0.020
C92 H6 C6 single 1.083 0.020
C92 C7 C2 single 1.487 0.020
C92 C14 C7 single 1.506 0.020
C92 H14 C14 single 1.059 0.020
C92 H14A C14 single 1.059 0.020
C92 H14B C14 single 1.059 0.020
C92 C2 C1 single 1.500 0.020
C92 C1 O15 double 1.220 0.020
C92 N16 C1 single 1.330 0.020
C92 C17 N16 single 1.350 0.020
C92 HN16 N16 single 1.010 0.020
C92 C18 C17 double 1.390 0.020
C92 C17 C22 single 1.390 0.020
C92 C22 C21 double 1.390 0.020
C92 H22 C22 single 1.083 0.020
C92 C21 C20 single 1.390 0.020
C92 H21 C21 single 1.083 0.020
C92 C20 N19 double 1.350 0.020
C92 N27 C20 single 1.355 0.020
C92 HN27 N27 single 1.010 0.020
C92 HN2A N27 single 1.010 0.020
C92 N19 C18 single 1.337 0.020
C92 H18 C18 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
C92 O15 C1 N16 123.000 3.000
C92 O15 C1 C2 120.500 3.000
C92 N16 C1 C2 120.000 3.000
C92 C1 N16 HN16 120.000 3.000
C92 C1 N16 C17 120.000 3.000
C92 HN16 N16 C17 120.000 3.000
C92 N16 C17 C18 120.000 3.000
C92 N16 C17 C22 120.000 3.000
C92 C18 C17 C22 120.000 3.000
C92 C17 C18 H18 120.000 3.000
C92 C17 C18 N19 120.000 3.000
C92 H18 C18 N19 120.000 3.000
C92 C18 N19 C20 120.000 3.000
C92 N19 C20 N27 120.000 3.000
C92 N19 C20 C21 120.000 3.000
C92 N27 C20 C21 120.000 3.000
C92 C20 N27 HN2A 120.000 3.000
C92 C20 N27 HN27 120.000 3.000
C92 HN2A N27 HN27 120.000 3.000
C92 C20 C21 H21 120.000 3.000
C92 C20 C21 C22 120.000 3.000
C92 H21 C21 C22 120.000 3.000
C92 C21 C22 H22 120.000 3.000
C92 C21 C22 C17 120.000 3.000
C92 H22 C22 C17 120.000 3.000
C92 C1 C2 C3 120.000 3.000
C92 C1 C2 C7 120.000 3.000
C92 C3 C2 C7 120.000 3.000
C92 C2 C3 H3 120.000 3.000
C92 C2 C3 C4 120.000 3.000
C92 H3 C3 C4 120.000 3.000
C92 C2 C7 C14 120.000 3.000
C92 C2 C7 C6 120.000 3.000
C92 C14 C7 C6 120.000 3.000
C92 C7 C14 H14B 109.470 3.000
C92 C7 C14 H14A 109.470 3.000
C92 C7 C14 H14 109.470 3.000
C92 H14B C14 H14A 109.470 3.000
C92 H14B C14 H14 109.470 3.000
C92 H14A C14 H14 109.470 3.000
C92 C7 C6 H6 120.000 3.000
C92 C7 C6 C5 120.000 3.000
C92 H6 C6 C5 120.000 3.000
C92 C6 C5 H5 120.000 3.000
C92 C6 C5 C4 120.000 3.000
C92 H5 C5 C4 120.000 3.000
C92 C5 C4 C8 120.000 3.000
C92 C5 C4 C3 120.000 3.000
C92 C8 C4 C3 120.000 3.000
C92 C4 C8 O9 120.500 3.000
C92 C4 C8 N10 120.000 3.000
C92 O9 C8 N10 123.000 3.000
C92 C8 N10 HN10 120.000 3.000
C92 C8 N10 C11 121.500 3.000
C92 HN10 N10 C11 118.500 3.000
C92 N10 C11 H11 109.470 3.000
C92 N10 C11 H11A 109.470 3.000
C92 N10 C11 C13 112.000 3.000
C92 H11 C11 H11A 107.900 3.000
C92 H11 C11 C13 109.470 3.000
C92 H11A C11 C13 109.470 3.000
C92 C11 C13 H13 109.470 3.000
C92 C11 C13 H13A 109.470 3.000
C92 C11 C13 C12 111.000 3.000
C92 H13 C13 H13A 107.900 3.000
C92 H13 C13 C12 109.470 3.000
C92 H13A C13 C12 109.470 3.000
C92 C13 C12 H12 108.340 3.000
C92 C13 C12 C23 109.470 3.000
C92 C13 C12 C26 109.470 3.000
C92 H12 C12 C23 108.340 3.000
C92 H12 C12 C26 108.340 3.000
C92 C23 C12 C26 109.470 3.000
C92 C12 C23 H23A 109.470 3.000
C92 C12 C23 H23 109.470 3.000
C92 C12 C23 C24 111.000 3.000
C92 H23A C23 H23 107.900 3.000
C92 H23A C23 C24 109.470 3.000
C92 H23 C23 C24 109.470 3.000
C92 C12 C26 H26 109.470 3.000
C92 C12 C26 H26A 109.470 3.000
C92 C12 C26 C25 111.000 3.000
C92 H26 C26 H26A 107.900 3.000
C92 H26 C26 C25 109.470 3.000
C92 H26A C26 C25 109.470 3.000
C92 C26 C25 H25 109.470 3.000
C92 C26 C25 H25A 109.470 3.000
C92 C26 C25 C24 111.000 3.000
C92 H25 C25 H25A 107.900 3.000
C92 H25 C25 C24 109.470 3.000
C92 H25A C25 C24 109.470 3.000
C92 C25 C24 H24A 109.470 3.000
C92 C25 C24 H24 109.470 3.000
C92 C25 C24 C23 111.000 3.000
C92 H24A C24 H24 107.900 3.000
C92 H24A C24 C23 109.470 3.000
C92 H24 C24 C23 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
C92 CONST_1 O15 C1 N16 C17 0.000 0.000 0
C92 var_1 C1 N16 C17 C18 -147.725 20.000 1
C92 CONST_2 N16 C17 C22 C21 180.000 0.000 0
C92 CONST_3 N16 C17 C18 N19 180.000 0.000 0
C92 CONST_4 C17 C18 N19 C20 0.000 0.000 0
C92 CONST_5 C18 N19 C20 C21 0.000 0.000 0
C92 CONST_6 N19 C20 N27 HN27 179.978 0.000 0
C92 CONST_7 N19 C20 C21 C22 0.000 0.000 0
C92 CONST_8 C20 C21 C22 C17 0.000 0.000 0
C92 var_2 O15 C1 C2 C7 6.069 20.000 1
C92 CONST_9 C1 C2 C3 C4 180.000 0.000 0
C92 CONST_10 C1 C2 C7 C6 180.000 0.000 0
C92 var_3 C2 C7 C14 H14 -83.601 20.000 1
C92 CONST_11 C2 C7 C6 C5 0.000 0.000 0
C92 CONST_12 C7 C6 C5 C4 0.000 0.000 0
C92 CONST_13 C6 C5 C4 C8 180.000 0.000 0
C92 CONST_14 C5 C4 C3 C2 0.000 0.000 0
C92 var_4 C5 C4 C8 N10 0.063 20.000 1
C92 CONST_15 C4 C8 N10 C11 180.000 0.000 0
C92 var_5 C8 N10 C11 C13 179.997 20.000 3
C92 var_6 N10 C11 C13 C12 179.970 20.000 3
C92 var_7 C11 C13 C12 C26 67.849 20.000 3
C92 var_8 C13 C12 C23 C24 -120.000 20.000 3
C92 var_9 C12 C23 C24 C25 -30.000 20.000 3
C92 var_10 C13 C12 C26 C25 150.000 20.000 3
C92 var_11 C12 C26 C25 C24 -30.000 20.000 3
C92 var_12 C26 C25 C24 C23 30.000 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
C92 chir_01 C12 C23 C26 C13 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
C92 plan-1 N10 0.020
C92 plan-1 C11 0.020
C92 plan-1 C8 0.020
C92 plan-1 HN10 0.020
C92 plan-2 C8 0.020
C92 plan-2 N10 0.020
C92 plan-2 O9 0.020
C92 plan-2 C4 0.020
C92 plan-2 HN10 0.020
C92 plan-3 C4 0.020
C92 plan-3 C8 0.020
C92 plan-3 C3 0.020
C92 plan-3 C5 0.020
C92 plan-3 C6 0.020
C92 plan-3 C7 0.020
C92 plan-3 C2 0.020
C92 plan-3 H3 0.020
C92 plan-3 H5 0.020
C92 plan-3 H6 0.020
C92 plan-3 C14 0.020
C92 plan-3 C1 0.020
C92 plan-4 C1 0.020
C92 plan-4 C2 0.020
C92 plan-4 O15 0.020
C92 plan-4 N16 0.020
C92 plan-4 HN16 0.020
C92 plan-5 N16 0.020
C92 plan-5 C1 0.020
C92 plan-5 C17 0.020
C92 plan-5 HN16 0.020
C92 plan-6 C17 0.020
C92 plan-6 N16 0.020
C92 plan-6 C22 0.020
C92 plan-6 C18 0.020
C92 plan-6 C21 0.020
C92 plan-6 C20 0.020
C92 plan-6 N19 0.020
C92 plan-6 H22 0.020
C92 plan-6 H21 0.020
C92 plan-6 N27 0.020
C92 plan-6 H18 0.020
C92 plan-6 HN16 0.020
C92 plan-6 HN2A 0.020
C92 plan-6 HN27 0.020
C92 plan-7 N27 0.020
C92 plan-7 C20 0.020
C92 plan-7 HN27 0.020
C92 plan-7 HN2A 0.020
# ------------------------------------------------------
|
