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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
AD1 AD1 '(3S)-3-hydroxy-1-methyl-2,3-dihydro-' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD1
#
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
AD1 OAB O O 0.000 0.000 0.000 0.000
AD1 CAJ C CR6 0.000 -1.190 -0.232 -0.014
AD1 CAK C CR6 0.000 -1.706 -1.631 0.156
AD1 OAC O O 0.000 -0.935 -2.558 0.310
AD1 CAF C CR16 0.000 -3.093 -1.851 0.133
AD1 HAF H H 0.000 -3.474 -2.858 0.253
AD1 CAE C CR16 0.000 -2.172 0.852 -0.197
AD1 HAE H H 0.000 -1.839 1.874 -0.323
AD1 CAH C CR6 0.000 -3.484 0.561 -0.207
AD1 CAL C CH1 0.000 -4.697 1.453 -0.372
AD1 HAL H H 0.000 -4.674 1.954 -1.350
AD1 OAD O OH1 0.000 -4.754 2.417 0.680
AD1 HOAD H H 0.000 -3.994 3.011 0.614
AD1 CAG C CH2 0.000 -5.895 0.496 -0.288
AD1 HAG2 H H 0.000 -6.476 0.518 -1.213
AD1 HAG1 H H 0.000 -6.542 0.756 0.552
AD1 CAI C CR6 0.000 -3.972 -0.815 -0.039
AD1 NAM N N 0.000 -5.347 -0.844 -0.087
AD1 CAA C CH3 0.000 -6.156 -2.058 0.046
AD1 HAA3 H H 0.000 -5.651 -2.756 0.663
AD1 HAA2 H H 0.000 -7.091 -1.816 0.481
AD1 HAA1 H H 0.000 -6.314 -2.487 -0.911
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
AD1 OAB n/a CAJ START
AD1 CAJ OAB CAE .
AD1 CAK CAJ CAF .
AD1 OAC CAK . .
AD1 CAF CAK HAF .
AD1 HAF CAF . .
AD1 CAE CAJ CAH .
AD1 HAE CAE . .
AD1 CAH CAE CAI .
AD1 CAL CAH CAG .
AD1 HAL CAL . .
AD1 OAD CAL HOAD .
AD1 HOAD OAD . .
AD1 CAG CAL HAG1 .
AD1 HAG2 CAG . .
AD1 HAG1 CAG . .
AD1 CAI CAH NAM .
AD1 NAM CAI CAA .
AD1 CAA NAM HAA1 .
AD1 HAA3 CAA . .
AD1 HAA2 CAA . .
AD1 HAA1 CAA . END
AD1 CAG NAM . ADD
AD1 CAI CAF . 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
AD1 CAG NAM single 1.455 0.020
AD1 CAG CAL single 1.524 0.020
AD1 HAG1 CAG single 1.092 0.020
AD1 HAG2 CAG single 1.092 0.020
AD1 NAM CAI single 1.400 0.020
AD1 CAA NAM single 1.455 0.020
AD1 HAA1 CAA single 1.059 0.020
AD1 HAA2 CAA single 1.059 0.020
AD1 HAA3 CAA single 1.059 0.020
AD1 CAI CAH single 1.487 0.020
AD1 CAI CAF double 1.390 0.020
AD1 CAF CAK single 1.390 0.020
AD1 HAF CAF single 1.083 0.020
AD1 CAK CAJ single 1.487 0.020
AD1 OAC CAK double 1.250 0.020
AD1 CAJ OAB double 1.250 0.020
AD1 CAE CAJ single 1.390 0.020
AD1 HAE CAE single 1.083 0.020
AD1 CAH CAE double 1.390 0.020
AD1 CAL CAH single 1.480 0.020
AD1 HAL CAL single 1.099 0.020
AD1 OAD CAL single 1.432 0.020
AD1 HOAD OAD single 0.967 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
AD1 OAB CAJ CAK 120.000 3.000
AD1 OAB CAJ CAE 120.000 3.000
AD1 CAK CAJ CAE 120.000 3.000
AD1 CAJ CAK OAC 120.000 3.000
AD1 CAJ CAK CAF 120.000 3.000
AD1 OAC CAK CAF 120.000 3.000
AD1 CAK CAF HAF 120.000 3.000
AD1 CAK CAF CAI 120.000 3.000
AD1 HAF CAF CAI 120.000 3.000
AD1 CAJ CAE HAE 120.000 3.000
AD1 CAJ CAE CAH 120.000 3.000
AD1 HAE CAE CAH 120.000 3.000
AD1 CAE CAH CAL 120.000 3.000
AD1 CAE CAH CAI 120.000 3.000
AD1 CAL CAH CAI 120.000 3.000
AD1 CAH CAL HAL 109.470 3.000
AD1 CAH CAL OAD 109.470 3.000
AD1 CAH CAL CAG 109.470 3.000
AD1 HAL CAL OAD 109.470 3.000
AD1 HAL CAL CAG 108.340 3.000
AD1 OAD CAL CAG 109.470 3.000
AD1 CAL OAD HOAD 109.470 3.000
AD1 CAL CAG HAG2 109.470 3.000
AD1 CAL CAG HAG1 109.470 3.000
AD1 CAL CAG NAM 105.000 3.000
AD1 HAG2 CAG HAG1 107.900 3.000
AD1 HAG2 CAG NAM 109.470 3.000
AD1 HAG1 CAG NAM 109.470 3.000
AD1 CAH CAI NAM 120.000 3.000
AD1 CAH CAI CAF 120.000 3.000
AD1 NAM CAI CAF 120.000 3.000
AD1 CAI NAM CAA 120.000 3.000
AD1 CAI NAM CAG 120.000 3.000
AD1 CAA NAM CAG 120.000 3.000
AD1 NAM CAA HAA3 109.470 3.000
AD1 NAM CAA HAA2 109.470 3.000
AD1 NAM CAA HAA1 109.470 3.000
AD1 HAA3 CAA HAA2 109.470 3.000
AD1 HAA3 CAA HAA1 109.470 3.000
AD1 HAA2 CAA HAA1 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
AD1 CONST_1 OAB CAJ CAK CAF 180.000 0.000 0
AD1 CONST_2 CAJ CAK CAF CAI 0.000 0.000 0
AD1 CONST_3 OAB CAJ CAE CAH 180.000 0.000 0
AD1 CONST_4 CAJ CAE CAH CAI 0.000 0.000 0
AD1 var_1 CAE CAH CAL CAG 180.000 20.000 1
AD1 var_2 CAH CAL OAD HOAD 64.766 20.000 1
AD1 var_3 CAH CAL CAG NAM 0.000 20.000 3
AD1 var_4 CAL CAG NAM CAI 0.000 20.000 1
AD1 CONST_5 CAE CAH CAI NAM 180.000 0.000 0
AD1 CONST_6 CAH CAI CAF CAK 0.000 0.000 0
AD1 var_5 CAH CAI NAM CAA 180.000 20.000 1
AD1 var_6 CAI NAM CAA HAA1 -89.960 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
AD1 chir_01 CAL CAG CAH OAD 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
AD1 plan-1 NAM 0.020
AD1 plan-1 CAG 0.020
AD1 plan-1 CAA 0.020
AD1 plan-1 CAI 0.020
AD1 plan-2 CAI 0.020
AD1 plan-2 NAM 0.020
AD1 plan-2 CAF 0.020
AD1 plan-2 CAH 0.020
AD1 plan-2 CAK 0.020
AD1 plan-2 CAJ 0.020
AD1 plan-2 CAE 0.020
AD1 plan-2 HAF 0.020
AD1 plan-2 OAC 0.020
AD1 plan-2 OAB 0.020
AD1 plan-2 HAE 0.020
AD1 plan-2 CAL 0.020
# ------------------------------------------------------
|
