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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
277 277 'N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-' non-polymer 53 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_277
#
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
277 F52 F F 0.000 0.000 0.000 0.000
277 C43 C CH1 0.000 -0.114 -0.840 1.065
277 H43 H H 0.000 0.500 -1.743 0.941
277 C42 C CH2 0.000 -1.583 -1.177 1.261
277 H422 H H 0.000 -1.719 -2.131 1.775
277 H421 H H 0.000 -2.129 -1.193 0.315
277 C44 C CH2 0.000 0.252 -0.078 2.330
277 H441 H H 0.000 1.099 0.597 2.186
277 H442 H H 0.000 0.453 -0.737 3.177
277 C45 C CH2 0.000 -1.005 0.735 2.604
277 H451 H H 0.000 -0.997 1.689 2.073
277 H452 H H 0.000 -1.148 0.915 3.671
277 N19 N N 0.000 -2.091 -0.093 2.100
277 C18 C C 0.000 -3.415 0.164 2.404
277 O32 O O 0.000 -3.792 1.098 3.115
277 C17 C CH1 0.000 -4.418 -0.785 1.796
277 H17 H H 0.000 -3.897 -1.520 1.167
277 N33 N NH2 0.000 -4.969 -1.442 2.952
277 H332 H H 0.000 -5.846 -1.128 3.336
277 H331 H H 0.000 -4.475 -2.214 3.373
277 C15 C CH1 0.000 -5.485 -0.055 0.962
277 H15 H H 0.000 -6.023 0.641 1.621
277 C35 C CH3 0.000 -4.837 0.754 -0.169
277 H353 H H 0.000 -4.276 0.106 -0.793
277 H352 H H 0.000 -5.590 1.229 -0.743
277 H351 H H 0.000 -4.193 1.489 0.243
277 C3 C CH1 0.000 -6.497 -1.033 0.370
277 H3 H H 0.000 -6.967 -1.584 1.196
277 C2 C CH2 0.000 -5.798 -2.048 -0.545
277 H22 H H 0.000 -5.082 -2.615 0.055
277 H21 H H 0.000 -5.265 -1.499 -1.323
277 C4 C CH2 0.000 -7.596 -0.281 -0.392
277 H41 H H 0.000 -7.123 0.328 -1.165
277 H42 H H 0.000 -8.118 0.370 0.313
277 C5 C CH2 0.000 -8.595 -1.240 -1.037
277 H51 H H 0.000 -9.304 -0.654 -1.626
277 H52 H H 0.000 -9.129 -1.765 -0.243
277 C6 C CH1 0.000 -7.895 -2.255 -1.942
277 H6 H H 0.000 -7.425 -1.707 -2.771
277 C1 C CH2 0.000 -6.796 -3.007 -1.189
277 H12 H H 0.000 -6.275 -3.655 -1.897
277 H11 H H 0.000 -7.266 -3.619 -0.416
277 N20 N N 0.000 -8.853 -3.178 -2.503
277 C23 C CH3 0.000 -9.585 -4.002 -1.536
277 H233 H H 0.000 -9.254 -3.777 -0.555
277 H232 H H 0.000 -10.623 -3.802 -1.611
277 H231 H H 0.000 -9.410 -5.028 -1.739
277 C22 C C 0.000 -9.071 -3.278 -3.883
277 O31 O O 0.000 -8.473 -2.600 -4.722
277 C27 C CH3 0.000 -10.100 -4.280 -4.345
277 H273 H H 0.000 -9.814 -5.251 -4.033
277 H272 H H 0.000 -11.043 -4.039 -3.926
277 H271 H H 0.000 -10.169 -4.257 -5.402
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
277 F52 n/a C43 START
277 C43 F52 C44 .
277 H43 C43 . .
277 C42 C43 H421 .
277 H422 C42 . .
277 H421 C42 . .
277 C44 C43 C45 .
277 H441 C44 . .
277 H442 C44 . .
277 C45 C44 N19 .
277 H451 C45 . .
277 H452 C45 . .
277 N19 C45 C18 .
277 C18 N19 C17 .
277 O32 C18 . .
277 C17 C18 C15 .
277 H17 C17 . .
277 N33 C17 H331 .
277 H332 N33 . .
277 H331 N33 . .
277 C15 C17 C3 .
277 H15 C15 . .
277 C35 C15 H351 .
277 H353 C35 . .
277 H352 C35 . .
277 H351 C35 . .
277 C3 C15 C4 .
277 H3 C3 . .
277 C2 C3 H21 .
277 H22 C2 . .
277 H21 C2 . .
277 C4 C3 C5 .
277 H41 C4 . .
277 H42 C4 . .
277 C5 C4 C6 .
277 H51 C5 . .
277 H52 C5 . .
277 C6 C5 N20 .
277 H6 C6 . .
277 C1 C6 H11 .
277 H12 C1 . .
277 H11 C1 . .
277 N20 C6 C22 .
277 C23 N20 H231 .
277 H233 C23 . .
277 H232 C23 . .
277 H231 C23 . .
277 C22 N20 C27 .
277 O31 C22 . .
277 C27 C22 H271 .
277 H273 C27 . .
277 H272 C27 . .
277 H271 C27 . END
277 C1 C2 . ADD
277 N19 C42 . 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
277 C1 C2 single 1.524 0.020
277 C1 C6 single 1.524 0.020
277 H11 C1 single 1.092 0.020
277 H12 C1 single 1.092 0.020
277 C2 C3 single 1.524 0.020
277 H21 C2 single 1.092 0.020
277 H22 C2 single 1.092 0.020
277 C3 C15 single 1.524 0.020
277 C4 C3 single 1.524 0.020
277 H3 C3 single 1.099 0.020
277 C5 C4 single 1.524 0.020
277 H41 C4 single 1.092 0.020
277 H42 C4 single 1.092 0.020
277 C6 C5 single 1.524 0.020
277 H51 C5 single 1.092 0.020
277 H52 C5 single 1.092 0.020
277 N20 C6 single 1.455 0.020
277 H6 C6 single 1.099 0.020
277 C15 C17 single 1.524 0.020
277 C35 C15 single 1.524 0.020
277 H15 C15 single 1.099 0.020
277 N33 C17 single 1.450 0.020
277 C17 C18 single 1.500 0.020
277 H17 C17 single 1.099 0.020
277 C18 N19 single 1.330 0.020
277 O32 C18 double 1.220 0.020
277 N19 C42 single 1.455 0.020
277 N19 C45 single 1.455 0.020
277 C23 N20 single 1.455 0.020
277 C22 N20 single 1.330 0.020
277 O31 C22 double 1.220 0.020
277 C27 C22 single 1.500 0.020
277 H231 C23 single 1.059 0.020
277 H232 C23 single 1.059 0.020
277 H233 C23 single 1.059 0.020
277 H271 C27 single 1.059 0.020
277 H272 C27 single 1.059 0.020
277 H273 C27 single 1.059 0.020
277 H331 N33 single 1.010 0.020
277 H332 N33 single 1.010 0.020
277 H351 C35 single 1.059 0.020
277 H352 C35 single 1.059 0.020
277 H353 C35 single 1.059 0.020
277 C42 C43 single 1.524 0.020
277 H421 C42 single 1.092 0.020
277 H422 C42 single 1.092 0.020
277 C44 C43 single 1.524 0.020
277 C43 F52 single 1.370 0.020
277 H43 C43 single 1.099 0.020
277 C45 C44 single 1.524 0.020
277 H441 C44 single 1.092 0.020
277 H442 C44 single 1.092 0.020
277 H451 C45 single 1.092 0.020
277 H452 C45 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
277 F52 C43 H43 109.500 3.000
277 F52 C43 C42 109.500 3.000
277 F52 C43 C44 109.500 3.000
277 H43 C43 C42 108.340 3.000
277 H43 C43 C44 108.340 3.000
277 C42 C43 C44 109.470 3.000
277 C43 C42 H422 109.470 3.000
277 C43 C42 H421 109.470 3.000
277 C43 C42 N19 105.000 3.000
277 H422 C42 H421 107.900 3.000
277 H422 C42 N19 109.470 3.000
277 H421 C42 N19 109.470 3.000
277 C43 C44 H441 109.470 3.000
277 C43 C44 H442 109.470 3.000
277 C43 C44 C45 111.000 3.000
277 H441 C44 H442 107.900 3.000
277 H441 C44 C45 109.470 3.000
277 H442 C44 C45 109.470 3.000
277 C44 C45 H451 109.470 3.000
277 C44 C45 H452 109.470 3.000
277 C44 C45 N19 105.000 3.000
277 H451 C45 H452 107.900 3.000
277 H451 C45 N19 109.470 3.000
277 H452 C45 N19 109.470 3.000
277 C45 N19 C18 127.000 3.000
277 C45 N19 C42 120.000 3.000
277 C18 N19 C42 127.000 3.000
277 N19 C18 O32 123.000 3.000
277 N19 C18 C17 116.500 3.000
277 O32 C18 C17 120.500 3.000
277 C18 C17 H17 108.810 3.000
277 C18 C17 N33 109.470 3.000
277 C18 C17 C15 109.470 3.000
277 H17 C17 N33 109.470 3.000
277 H17 C17 C15 108.340 3.000
277 N33 C17 C15 109.470 3.000
277 C17 N33 H332 120.000 3.000
277 C17 N33 H331 120.000 3.000
277 H332 N33 H331 120.000 3.000
277 C17 C15 H15 108.340 3.000
277 C17 C15 C35 111.000 3.000
277 C17 C15 C3 111.000 3.000
277 H15 C15 C35 108.340 3.000
277 H15 C15 C3 108.340 3.000
277 C35 C15 C3 111.000 3.000
277 C15 C35 H353 109.470 3.000
277 C15 C35 H352 109.470 3.000
277 C15 C35 H351 109.470 3.000
277 H353 C35 H352 109.470 3.000
277 H353 C35 H351 109.470 3.000
277 H352 C35 H351 109.470 3.000
277 C15 C3 H3 108.340 3.000
277 C15 C3 C2 111.000 3.000
277 C15 C3 C4 111.000 3.000
277 H3 C3 C2 108.340 3.000
277 H3 C3 C4 108.340 3.000
277 C2 C3 C4 109.470 3.000
277 C3 C2 H22 109.470 3.000
277 C3 C2 H21 109.470 3.000
277 C3 C2 C1 111.000 3.000
277 H22 C2 H21 107.900 3.000
277 H22 C2 C1 109.470 3.000
277 H21 C2 C1 109.470 3.000
277 C3 C4 H41 109.470 3.000
277 C3 C4 H42 109.470 3.000
277 C3 C4 C5 111.000 3.000
277 H41 C4 H42 107.900 3.000
277 H41 C4 C5 109.470 3.000
277 H42 C4 C5 109.470 3.000
277 C4 C5 H51 109.470 3.000
277 C4 C5 H52 109.470 3.000
277 C4 C5 C6 111.000 3.000
277 H51 C5 H52 107.900 3.000
277 H51 C5 C6 109.470 3.000
277 H52 C5 C6 109.470 3.000
277 C5 C6 H6 108.340 3.000
277 C5 C6 C1 109.470 3.000
277 C5 C6 N20 105.000 3.000
277 H6 C6 C1 108.340 3.000
277 H6 C6 N20 109.470 3.000
277 C1 C6 N20 105.000 3.000
277 C6 C1 H12 109.470 3.000
277 C6 C1 H11 109.470 3.000
277 C6 C1 C2 111.000 3.000
277 H12 C1 H11 107.900 3.000
277 H12 C1 C2 109.470 3.000
277 H11 C1 C2 109.470 3.000
277 C6 N20 C23 120.000 3.000
277 C6 N20 C22 121.000 3.000
277 C23 N20 C22 127.000 3.000
277 N20 C23 H233 109.470 3.000
277 N20 C23 H232 109.470 3.000
277 N20 C23 H231 109.470 3.000
277 H233 C23 H232 109.470 3.000
277 H233 C23 H231 109.470 3.000
277 H232 C23 H231 109.470 3.000
277 N20 C22 O31 123.000 3.000
277 N20 C22 C27 116.500 3.000
277 O31 C22 C27 123.000 3.000
277 C22 C27 H273 109.470 3.000
277 C22 C27 H272 109.470 3.000
277 C22 C27 H271 109.470 3.000
277 H273 C27 H272 109.470 3.000
277 H273 C27 H271 109.470 3.000
277 H272 C27 H271 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
277 var_1 F52 C43 C42 N19 -90.000 20.000 3
277 var_2 F52 C43 C44 C45 90.000 20.000 3
277 var_3 C43 C44 C45 N19 30.000 20.000 3
277 var_4 C44 C45 N19 C18 180.000 20.000 1
277 var_5 C45 N19 C42 C43 0.000 20.000 1
277 CONST_1 C45 N19 C18 C17 180.000 0.000 0
277 var_6 N19 C18 C17 C15 -124.216 20.000 3
277 var_7 C18 C17 N33 H331 -81.812 20.000 1
277 var_8 C18 C17 C15 C3 -179.409 20.000 3
277 var_9 C17 C15 C35 H351 -61.295 20.000 3
277 var_10 C17 C15 C3 C4 176.827 20.000 3
277 var_11 C15 C3 C2 C1 180.000 20.000 3
277 var_12 C15 C3 C4 C5 180.000 20.000 3
277 var_13 C3 C4 C5 C6 -60.000 20.000 3
277 var_14 C4 C5 C6 N20 180.000 20.000 3
277 var_15 C5 C6 C1 C2 -60.000 20.000 3
277 var_16 C6 C1 C2 C3 60.000 20.000 3
277 var_17 C5 C6 N20 C22 118.021 20.000 3
277 var_18 C6 N20 C23 H231 -121.023 20.000 1
277 CONST_2 C6 N20 C22 C27 180.000 0.000 0
277 var_19 N20 C22 C27 H271 179.988 20.000 1
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
277 chir_01 C3 C2 C4 C15 positiv
277 chir_02 C6 C1 C5 N20 positiv
277 chir_03 C15 C3 C17 C35 negativ
277 chir_04 C17 C15 C18 N33 negativ
277 chir_05 C43 C42 C44 F52 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
277 plan-1 C18 0.020
277 plan-1 C17 0.020
277 plan-1 N19 0.020
277 plan-1 O32 0.020
277 plan-2 N19 0.020
277 plan-2 C18 0.020
277 plan-2 C42 0.020
277 plan-2 C45 0.020
277 plan-3 N20 0.020
277 plan-3 C6 0.020
277 plan-3 C22 0.020
277 plan-3 C23 0.020
277 plan-4 C22 0.020
277 plan-4 N20 0.020
277 plan-4 C27 0.020
277 plan-4 O31 0.020
277 plan-5 N33 0.020
277 plan-5 C17 0.020
277 plan-5 H331 0.020
277 plan-5 H332 0.020
# ------------------------------------------------------
|
