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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
994 994 '4-(2-anilinopyridin-3-yl)-N-(3,4,5-t' non-polymer 54 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_994
#
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
994 C28 C CH3 0.000 0.000 0.000 0.000
994 H281 H H 0.000 -0.840 0.625 0.160
994 H282 H H 0.000 -0.262 -0.779 -0.668
994 H283 H H 0.000 0.311 -0.416 0.923
994 O27 O O2 0.000 1.065 0.768 -0.558
994 C2 C CR6 0.000 0.844 1.339 -1.776
994 C3 C CR16 0.000 -0.384 1.151 -2.408
994 H3 H H 0.000 -1.153 0.555 -1.930
994 C4 C CR6 0.000 -0.626 1.730 -3.655
994 C5 C CR16 0.000 0.368 2.495 -4.269
994 H5 H H 0.000 0.184 2.944 -5.237
994 C6 C CR6 0.000 1.597 2.683 -3.637
994 O17 O O2 0.000 2.556 3.433 -4.248
994 C18 C CH3 0.000 2.560 4.831 -3.968
994 H183 H H 0.000 1.903 5.032 -3.162
994 H182 H H 0.000 3.541 5.136 -3.708
994 H181 H H 0.000 2.241 5.364 -4.826
994 C1 C CR6 0.000 1.836 2.104 -2.390
994 O22 O O2 0.000 3.037 2.287 -1.772
994 C23 C CH3 0.000 4.059 1.332 -2.049
994 H233 H H 0.000 4.957 1.627 -1.572
994 H232 H H 0.000 3.762 0.382 -1.686
994 H231 H H 0.000 4.216 1.277 -3.095
994 N9 N NH1 0.000 -1.866 1.541 -4.294
994 HN9 H H 0.000 -1.811 1.553 -5.302
994 C10 C CR6 0.000 -3.173 1.337 -3.799
994 N15 N NRD6 0.000 -4.147 1.189 -4.713
994 C14 C CR16 0.000 -5.360 0.999 -4.170
994 H14 H H 0.000 -6.187 0.875 -4.859
994 N13 N NRD6 0.000 -5.655 0.948 -2.862
994 C12 C CR6 0.000 -4.582 1.111 -2.077
994 N11 N NRD6 0.000 -3.316 1.309 -2.465
994 C32 C CR6 0.000 -4.818 1.072 -0.648
994 C37 C CR6 0.000 -4.757 -0.111 0.081
994 N36 N NRD6 0.000 -4.973 -0.172 1.419
994 C35 C CR16 0.000 -5.258 0.993 2.043
994 H35 H H 0.000 -5.434 0.967 3.111
994 C34 C CR16 0.000 -5.340 2.217 1.400
994 H34 H H 0.000 -5.572 3.122 1.949
994 C33 C CR16 0.000 -5.114 2.248 0.028
994 H33 H H 0.000 -5.169 3.186 -0.511
994 N41 N NH1 0.000 -4.457 -1.311 -0.589
994 HN41 H H 0.000 -4.765 -1.327 -1.551
994 C42 C CR6 0.000 -3.810 -2.497 -0.182
994 C47 C CR16 0.000 -2.819 -2.450 0.800
994 H47 H H 0.000 -2.548 -1.503 1.250
994 C46 C CR16 0.000 -2.179 -3.622 1.202
994 H46 H H 0.000 -1.411 -3.585 1.964
994 C45 C CR16 0.000 -2.529 -4.841 0.623
994 H45 H H 0.000 -2.032 -5.752 0.935
994 C44 C CR16 0.000 -3.519 -4.889 -0.359
994 H44 H H 0.000 -3.791 -5.836 -0.809
994 C43 C CR16 0.000 -4.159 -3.717 -0.761
994 H43 H H 0.000 -4.927 -3.754 -1.523
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
994 C28 n/a O27 START
994 H281 C28 . .
994 H282 C28 . .
994 H283 C28 . .
994 O27 C28 C2 .
994 C2 O27 C3 .
994 C3 C2 C4 .
994 H3 C3 . .
994 C4 C3 N9 .
994 C5 C4 C6 .
994 H5 C5 . .
994 C6 C5 C1 .
994 O17 C6 C18 .
994 C18 O17 H181 .
994 H183 C18 . .
994 H182 C18 . .
994 H181 C18 . .
994 C1 C6 O22 .
994 O22 C1 C23 .
994 C23 O22 H231 .
994 H233 C23 . .
994 H232 C23 . .
994 H231 C23 . .
994 N9 C4 C10 .
994 HN9 N9 . .
994 C10 N9 N15 .
994 N15 C10 C14 .
994 C14 N15 N13 .
994 H14 C14 . .
994 N13 C14 C12 .
994 C12 N13 C32 .
994 N11 C12 . .
994 C32 C12 C37 .
994 C37 C32 N41 .
994 N36 C37 C35 .
994 C35 N36 C34 .
994 H35 C35 . .
994 C34 C35 C33 .
994 H34 C34 . .
994 C33 C34 H33 .
994 H33 C33 . .
994 N41 C37 C42 .
994 HN41 N41 . .
994 C42 N41 C47 .
994 C47 C42 C46 .
994 H47 C47 . .
994 C46 C47 C45 .
994 H46 C46 . .
994 C45 C46 C44 .
994 H45 C45 . .
994 C44 C45 C43 .
994 H44 C44 . .
994 C43 C44 H43 .
994 H43 C43 . END
994 C1 C2 . ADD
994 C10 N11 . ADD
994 C32 C33 . ADD
994 C42 C43 . 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
994 C18 O17 single 1.426 0.020
994 O17 C6 single 1.370 0.020
994 O22 C1 single 1.370 0.020
994 C23 O22 single 1.426 0.020
994 C1 C6 double 1.487 0.020
994 C6 C5 single 1.390 0.020
994 C1 C2 single 1.487 0.020
994 C5 C4 double 1.390 0.020
994 C2 O27 single 1.370 0.020
994 C3 C2 double 1.390 0.020
994 N9 C4 single 1.350 0.020
994 C4 C3 single 1.390 0.020
994 O27 C28 single 1.426 0.020
994 C10 N9 single 1.350 0.020
994 N15 C10 double 1.350 0.020
994 C10 N11 single 1.350 0.020
994 C14 N15 single 1.337 0.020
994 N11 C12 double 1.350 0.020
994 N13 C14 double 1.337 0.020
994 C12 N13 single 1.350 0.020
994 C32 C12 single 1.487 0.020
994 C32 C33 double 1.390 0.020
994 C33 C34 single 1.390 0.020
994 C37 C32 single 1.487 0.020
994 C34 C35 double 1.390 0.020
994 N41 C37 single 1.350 0.020
994 N36 C37 double 1.350 0.020
994 C42 N41 single 1.350 0.020
994 C35 N36 single 1.337 0.020
994 C42 C43 double 1.390 0.020
994 C47 C42 single 1.390 0.020
994 C43 C44 single 1.390 0.020
994 C46 C47 double 1.390 0.020
994 C44 C45 double 1.390 0.020
994 C45 C46 single 1.390 0.020
994 H3 C3 single 1.083 0.020
994 H5 C5 single 1.083 0.020
994 HN9 N9 single 1.010 0.020
994 H14 C14 single 1.083 0.020
994 H181 C18 single 1.059 0.020
994 H182 C18 single 1.059 0.020
994 H183 C18 single 1.059 0.020
994 H231 C23 single 1.059 0.020
994 H232 C23 single 1.059 0.020
994 H233 C23 single 1.059 0.020
994 H281 C28 single 1.059 0.020
994 H282 C28 single 1.059 0.020
994 H283 C28 single 1.059 0.020
994 H33 C33 single 1.083 0.020
994 H34 C34 single 1.083 0.020
994 H35 C35 single 1.083 0.020
994 HN41 N41 single 1.010 0.020
994 H43 C43 single 1.083 0.020
994 H44 C44 single 1.083 0.020
994 H45 C45 single 1.083 0.020
994 H46 C46 single 1.083 0.020
994 H47 C47 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
994 H281 C28 H282 109.470 3.000
994 H281 C28 H283 109.470 3.000
994 H282 C28 H283 109.470 3.000
994 H281 C28 O27 109.470 3.000
994 H282 C28 O27 109.470 3.000
994 H283 C28 O27 109.470 3.000
994 C28 O27 C2 120.000 3.000
994 O27 C2 C3 120.000 3.000
994 O27 C2 C1 120.000 3.000
994 C3 C2 C1 120.000 3.000
994 C2 C3 H3 120.000 3.000
994 C2 C3 C4 120.000 3.000
994 H3 C3 C4 120.000 3.000
994 C3 C4 C5 120.000 3.000
994 C3 C4 N9 120.000 3.000
994 C5 C4 N9 120.000 3.000
994 C4 C5 H5 120.000 3.000
994 C4 C5 C6 120.000 3.000
994 H5 C5 C6 120.000 3.000
994 C5 C6 O17 120.000 3.000
994 C5 C6 C1 120.000 3.000
994 O17 C6 C1 120.000 3.000
994 C6 O17 C18 120.000 3.000
994 O17 C18 H183 109.470 3.000
994 O17 C18 H182 109.470 3.000
994 O17 C18 H181 109.470 3.000
994 H183 C18 H182 109.470 3.000
994 H183 C18 H181 109.470 3.000
994 H182 C18 H181 109.470 3.000
994 C6 C1 O22 120.000 3.000
994 C6 C1 C2 120.000 3.000
994 O22 C1 C2 120.000 3.000
994 C1 O22 C23 120.000 3.000
994 O22 C23 H233 109.470 3.000
994 O22 C23 H232 109.470 3.000
994 O22 C23 H231 109.470 3.000
994 H233 C23 H232 109.470 3.000
994 H233 C23 H231 109.470 3.000
994 H232 C23 H231 109.470 3.000
994 C4 N9 HN9 120.000 3.000
994 C4 N9 C10 120.000 3.000
994 HN9 N9 C10 120.000 3.000
994 N9 C10 N15 120.000 3.000
994 N9 C10 N11 120.000 3.000
994 N15 C10 N11 120.000 3.000
994 C10 N15 C14 120.000 3.000
994 N15 C14 H14 120.000 3.000
994 N15 C14 N13 120.000 3.000
994 H14 C14 N13 120.000 3.000
994 C14 N13 C12 120.000 3.000
994 N13 C12 N11 120.000 3.000
994 N13 C12 C32 120.000 3.000
994 N11 C12 C32 120.000 3.000
994 C12 N11 C10 120.000 3.000
994 C12 C32 C37 120.000 3.000
994 C12 C32 C33 120.000 3.000
994 C37 C32 C33 120.000 3.000
994 C32 C37 N36 120.000 3.000
994 C32 C37 N41 120.000 3.000
994 N36 C37 N41 120.000 3.000
994 C37 N36 C35 120.000 3.000
994 N36 C35 H35 120.000 3.000
994 N36 C35 C34 120.000 3.000
994 H35 C35 C34 120.000 3.000
994 C35 C34 H34 120.000 3.000
994 C35 C34 C33 120.000 3.000
994 H34 C34 C33 120.000 3.000
994 C34 C33 H33 120.000 3.000
994 C34 C33 C32 120.000 3.000
994 H33 C33 C32 120.000 3.000
994 C37 N41 HN41 120.000 3.000
994 C37 N41 C42 120.000 3.000
994 HN41 N41 C42 120.000 3.000
994 N41 C42 C47 120.000 3.000
994 N41 C42 C43 120.000 3.000
994 C47 C42 C43 120.000 3.000
994 C42 C47 H47 120.000 3.000
994 C42 C47 C46 120.000 3.000
994 H47 C47 C46 120.000 3.000
994 C47 C46 H46 120.000 3.000
994 C47 C46 C45 120.000 3.000
994 H46 C46 C45 120.000 3.000
994 C46 C45 H45 120.000 3.000
994 C46 C45 C44 120.000 3.000
994 H45 C45 C44 120.000 3.000
994 C45 C44 H44 120.000 3.000
994 C45 C44 C43 120.000 3.000
994 H44 C44 C43 120.000 3.000
994 C44 C43 H43 120.000 3.000
994 C44 C43 C42 120.000 3.000
994 H43 C43 C42 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
994 var_1 H283 C28 O27 C2 177.858 20.000 1
994 var_2 C28 O27 C2 C3 -0.020 20.000 1
994 CONST_1 O27 C2 C3 C4 180.000 0.000 0
994 CONST_2 C2 C3 C4 N9 180.000 0.000 0
994 CONST_3 C3 C4 C5 C6 0.000 0.000 0
994 CONST_4 C4 C5 C6 C1 0.000 0.000 0
994 var_3 C5 C6 O17 C18 90.071 20.000 1
994 var_4 C6 O17 C18 H181 -109.221 20.000 1
994 CONST_5 C5 C6 C1 O22 180.000 0.000 0
994 CONST_6 C6 C1 C2 O27 180.000 0.000 0
994 var_5 C6 C1 O22 C23 -90.031 20.000 1
994 var_6 C1 O22 C23 H231 55.605 20.000 1
994 var_7 C3 C4 N9 C10 30.021 20.000 1
994 var_8 C4 N9 C10 N15 -179.962 20.000 1
994 CONST_7 N9 C10 N11 C12 180.000 0.000 0
994 CONST_8 N9 C10 N15 C14 180.000 0.000 0
994 CONST_9 C10 N15 C14 N13 0.000 0.000 0
994 CONST_10 N15 C14 N13 C12 0.000 0.000 0
994 CONST_11 C14 N13 C12 C32 180.000 0.000 0
994 CONST_12 N13 C12 N11 C10 0.000 0.000 0
994 CONST_13 N13 C12 C32 C37 180.000 0.000 0
994 CONST_14 C12 C32 C33 C34 180.000 0.000 0
994 CONST_15 C12 C32 C37 N41 0.000 0.000 0
994 CONST_16 C32 C37 N36 C35 0.000 0.000 0
994 CONST_17 C37 N36 C35 C34 0.000 0.000 0
994 CONST_18 N36 C35 C34 C33 0.000 0.000 0
994 CONST_19 C35 C34 C33 C32 0.000 0.000 0
994 var_9 C32 C37 N41 C42 150.060 20.000 1
994 var_10 C37 N41 C42 C47 -30.058 20.000 1
994 CONST_20 N41 C42 C43 C44 180.000 0.000 0
994 CONST_21 N41 C42 C47 C46 180.000 0.000 0
994 CONST_22 C42 C47 C46 C45 0.000 0.000 0
994 CONST_23 C47 C46 C45 C44 0.000 0.000 0
994 CONST_24 C46 C45 C44 C43 0.000 0.000 0
994 CONST_25 C45 C44 C43 C42 0.000 0.000 0
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
994 plan-1 C1 0.020
994 plan-1 C2 0.020
994 plan-1 C6 0.020
994 plan-1 O22 0.020
994 plan-1 C3 0.020
994 plan-1 C4 0.020
994 plan-1 C5 0.020
994 plan-1 O27 0.020
994 plan-1 H3 0.020
994 plan-1 N9 0.020
994 plan-1 H5 0.020
994 plan-1 O17 0.020
994 plan-1 HN9 0.020
994 plan-2 N9 0.020
994 plan-2 C4 0.020
994 plan-2 C10 0.020
994 plan-2 HN9 0.020
994 plan-3 C10 0.020
994 plan-3 N9 0.020
994 plan-3 N11 0.020
994 plan-3 N15 0.020
994 plan-3 C12 0.020
994 plan-3 N13 0.020
994 plan-3 C14 0.020
994 plan-3 C32 0.020
994 plan-3 H14 0.020
994 plan-3 HN9 0.020
994 plan-4 C32 0.020
994 plan-4 C12 0.020
994 plan-4 C33 0.020
994 plan-4 C37 0.020
994 plan-4 C34 0.020
994 plan-4 C35 0.020
994 plan-4 N36 0.020
994 plan-4 H33 0.020
994 plan-4 H34 0.020
994 plan-4 H35 0.020
994 plan-4 N41 0.020
994 plan-4 HN41 0.020
994 plan-5 N41 0.020
994 plan-5 C37 0.020
994 plan-5 C42 0.020
994 plan-5 HN41 0.020
994 plan-6 C42 0.020
994 plan-6 N41 0.020
994 plan-6 C43 0.020
994 plan-6 C47 0.020
994 plan-6 C44 0.020
994 plan-6 C45 0.020
994 plan-6 C46 0.020
994 plan-6 H43 0.020
994 plan-6 H44 0.020
994 plan-6 H45 0.020
994 plan-6 H46 0.020
994 plan-6 H47 0.020
994 plan-6 HN41 0.020
# ------------------------------------------------------
|
