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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
LT4 LT4 '4-[(1R)-2-amino-1-hydroxyethyl]benze' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LT4
#
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
LT4 OAD O OH1 0.000 0.000 0.000 0.000
LT4 HOAD H H 0.000 -0.077 0.823 0.502
LT4 CAL C CH1 0.000 -1.001 -0.921 0.439
LT4 HAL H H 0.000 -0.913 -1.856 -0.130
LT4 CAH C CH2 0.000 -0.810 -1.211 1.929
LT4 HAH H H 0.000 -1.576 -1.913 2.264
LT4 HAHA H H 0.000 -0.899 -0.281 2.495
LT4 NAA N NH2 0.000 0.521 -1.794 2.147
LT4 HNAB H H 0.000 0.617 -2.691 2.608
LT4 HNAA H H 0.000 1.352 -1.303 1.838
LT4 CAK C CR6 0.000 -2.366 -0.323 0.215
LT4 CAG C CR16 0.000 -3.425 -1.137 -0.145
LT4 HAG H H 0.000 -3.272 -2.202 -0.265
LT4 CAF C CR16 0.000 -2.557 1.037 0.369
LT4 HAF H H 0.000 -1.726 1.671 0.655
LT4 CAE C CR16 0.000 -3.806 1.591 0.159
LT4 HAE H H 0.000 -3.952 2.658 0.277
LT4 CAI C CR6 0.000 -4.872 0.782 -0.201
LT4 OAB O OH1 0.000 -6.101 1.326 -0.408
LT4 HOAB H H 0.000 -6.595 1.329 0.424
LT4 CAJ C CR6 0.000 -4.681 -0.588 -0.351
LT4 OAC O OH1 0.000 -5.723 -1.387 -0.705
LT4 HOAC H H 0.000 -5.766 -1.452 -1.668
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
LT4 OAD n/a CAL START
LT4 HOAD OAD . .
LT4 CAL OAD CAK .
LT4 HAL CAL . .
LT4 CAH CAL NAA .
LT4 HAH CAH . .
LT4 HAHA CAH . .
LT4 NAA CAH HNAA .
LT4 HNAB NAA . .
LT4 HNAA NAA . .
LT4 CAK CAL CAF .
LT4 CAG CAK HAG .
LT4 HAG CAG . .
LT4 CAF CAK CAE .
LT4 HAF CAF . .
LT4 CAE CAF CAI .
LT4 HAE CAE . .
LT4 CAI CAE CAJ .
LT4 OAB CAI HOAB .
LT4 HOAB OAB . .
LT4 CAJ CAI OAC .
LT4 OAC CAJ HOAC .
LT4 HOAC OAC . END
LT4 CAJ CAG . 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
LT4 OAC CAJ single 1.362 0.020
LT4 HOAC OAC single 0.967 0.020
LT4 CAJ CAG double 1.390 0.020
LT4 CAJ CAI single 1.487 0.020
LT4 CAG CAK single 1.390 0.020
LT4 HAG CAG single 1.083 0.020
LT4 CAI CAE double 1.390 0.020
LT4 OAB CAI single 1.362 0.020
LT4 HOAB OAB single 0.967 0.020
LT4 CAE CAF single 1.390 0.020
LT4 HAE CAE single 1.083 0.020
LT4 CAF CAK double 1.390 0.020
LT4 HAF CAF single 1.083 0.020
LT4 CAK CAL single 1.480 0.020
LT4 CAH CAL single 1.524 0.020
LT4 CAL OAD single 1.432 0.020
LT4 HAL CAL single 1.099 0.020
LT4 HOAD OAD single 0.967 0.020
LT4 NAA CAH single 1.450 0.020
LT4 HAH CAH single 1.092 0.020
LT4 HAHA CAH single 1.092 0.020
LT4 HNAA NAA single 1.010 0.020
LT4 HNAB NAA single 1.010 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
LT4 HOAD OAD CAL 109.470 3.000
LT4 OAD CAL HAL 109.470 3.000
LT4 OAD CAL CAH 109.470 3.000
LT4 OAD CAL CAK 109.470 3.000
LT4 HAL CAL CAH 108.340 3.000
LT4 HAL CAL CAK 109.470 3.000
LT4 CAH CAL CAK 109.470 3.000
LT4 CAL CAH HAH 109.470 3.000
LT4 CAL CAH HAHA 109.470 3.000
LT4 CAL CAH NAA 109.470 3.000
LT4 HAH CAH HAHA 107.900 3.000
LT4 HAH CAH NAA 109.470 3.000
LT4 HAHA CAH NAA 109.470 3.000
LT4 CAH NAA HNAB 120.000 3.000
LT4 CAH NAA HNAA 120.000 3.000
LT4 HNAB NAA HNAA 120.000 3.000
LT4 CAL CAK CAG 120.000 3.000
LT4 CAL CAK CAF 120.000 3.000
LT4 CAG CAK CAF 120.000 3.000
LT4 CAK CAG HAG 120.000 3.000
LT4 CAK CAG CAJ 120.000 3.000
LT4 HAG CAG CAJ 120.000 3.000
LT4 CAK CAF HAF 120.000 3.000
LT4 CAK CAF CAE 120.000 3.000
LT4 HAF CAF CAE 120.000 3.000
LT4 CAF CAE HAE 120.000 3.000
LT4 CAF CAE CAI 120.000 3.000
LT4 HAE CAE CAI 120.000 3.000
LT4 CAE CAI OAB 120.000 3.000
LT4 CAE CAI CAJ 120.000 3.000
LT4 OAB CAI CAJ 120.000 3.000
LT4 CAI OAB HOAB 109.470 3.000
LT4 CAI CAJ OAC 120.000 3.000
LT4 CAI CAJ CAG 120.000 3.000
LT4 OAC CAJ CAG 120.000 3.000
LT4 CAJ OAC HOAC 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
LT4 var_1 HOAD OAD CAL CAK 60.044 20.000 1
LT4 var_2 OAD CAL CAH NAA -60.003 20.000 3
LT4 var_3 CAL CAH NAA HNAA 56.041 20.000 1
LT4 var_4 OAD CAL CAK CAF -34.998 20.000 1
LT4 CONST_1 CAL CAK CAG CAJ 180.000 0.000 0
LT4 CONST_2 CAL CAK CAF CAE 180.000 0.000 0
LT4 CONST_3 CAK CAF CAE CAI 0.000 0.000 0
LT4 CONST_4 CAF CAE CAI CAJ 0.000 0.000 0
LT4 var_5 CAE CAI OAB HOAB -89.995 20.000 1
LT4 CONST_5 CAE CAI CAJ OAC 180.000 0.000 0
LT4 CONST_6 CAI CAJ CAG CAK 0.000 0.000 0
LT4 var_6 CAI CAJ OAC HOAC 90.048 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
LT4 chir_01 CAL CAK OAD CAH negativ
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
LT4 plan-1 CAJ 0.020
LT4 plan-1 OAC 0.020
LT4 plan-1 CAG 0.020
LT4 plan-1 CAI 0.020
LT4 plan-1 CAE 0.020
LT4 plan-1 CAF 0.020
LT4 plan-1 CAK 0.020
LT4 plan-1 HAG 0.020
LT4 plan-1 OAB 0.020
LT4 plan-1 HAE 0.020
LT4 plan-1 HAF 0.020
LT4 plan-1 CAL 0.020
LT4 plan-2 NAA 0.020
LT4 plan-2 CAH 0.020
LT4 plan-2 HNAA 0.020
LT4 plan-2 HNAB 0.020
# ------------------------------------------------------
|
