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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
OAC OAC 'TRANS-O-HYDROXY-ALPHA-METHYL CINNAMA' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAC
#
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
OAC OXT O OC -0.500 0.000 0.000 0.000
OAC C C C 0.000 -1.065 -0.644 0.127
OAC O O OC -0.500 -1.060 -1.889 0.009
OAC CA C CH1 0.000 -2.353 0.079 0.422
OAC HA H H 0.000 -2.568 0.790 -0.389
OAC CB2 C CH3 0.000 -2.221 0.838 1.743
OAC HB23 H H 0.000 -1.430 1.540 1.670
OAC HB22 H H 0.000 -3.126 1.348 1.951
OAC HB21 H H 0.000 -2.014 0.155 2.525
OAC CB1 C CH2 0.000 -3.494 -0.932 0.528
OAC HB11 H H 0.000 -3.280 -1.638 1.333
OAC HB12 H H 0.000 -3.588 -1.475 -0.415
OAC CG C CR6 0.000 -4.782 -0.208 0.823
OAC CD2 C CR6 0.000 -5.170 0.010 2.135
OAC OH O OH1 0.000 -4.388 -0.425 3.158
OAC HH H H 0.000 -4.651 -1.321 3.406
OAC CE2 C CR16 0.000 -6.355 0.681 2.404
OAC HE2 H H 0.000 -6.656 0.859 3.429
OAC CZ C CR16 0.000 -7.149 1.121 1.365
OAC HZ H H 0.000 -8.075 1.641 1.574
OAC CE1 C CR16 0.000 -6.762 0.897 0.055
OAC HE1 H H 0.000 -7.386 1.243 -0.759
OAC CD1 C CR16 0.000 -5.580 0.234 -0.215
OAC HD1 H H 0.000 -5.279 0.060 -1.241
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
OAC OXT n/a C START
OAC C OXT CA .
OAC O C . .
OAC CA C CB1 .
OAC HA CA . .
OAC CB2 CA HB21 .
OAC HB23 CB2 . .
OAC HB22 CB2 . .
OAC HB21 CB2 . .
OAC CB1 CA CG .
OAC HB11 CB1 . .
OAC HB12 CB1 . .
OAC CG CB1 CD2 .
OAC CD2 CG CE2 .
OAC OH CD2 HH .
OAC HH OH . .
OAC CE2 CD2 CZ .
OAC HE2 CE2 . .
OAC CZ CE2 CE1 .
OAC HZ CZ . .
OAC CE1 CZ CD1 .
OAC HE1 CE1 . .
OAC CD1 CE1 HD1 .
OAC HD1 CD1 . END
OAC CG CD1 . 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
OAC O C deloc 1.250 0.020
OAC CA C single 1.500 0.020
OAC C OXT deloc 1.250 0.020
OAC CB1 CA single 1.524 0.020
OAC CB2 CA single 1.524 0.020
OAC HA CA single 1.099 0.020
OAC CG CB1 single 1.511 0.020
OAC HB11 CB1 single 1.092 0.020
OAC HB12 CB1 single 1.092 0.020
OAC HB21 CB2 single 1.059 0.020
OAC HB22 CB2 single 1.059 0.020
OAC HB23 CB2 single 1.059 0.020
OAC CG CD1 double 1.390 0.020
OAC CD2 CG single 1.487 0.020
OAC CD1 CE1 single 1.390 0.020
OAC HD1 CD1 single 1.083 0.020
OAC CE1 CZ double 1.390 0.020
OAC HE1 CE1 single 1.083 0.020
OAC CZ CE2 single 1.390 0.020
OAC HZ CZ single 1.083 0.020
OAC CE2 CD2 double 1.390 0.020
OAC HE2 CE2 single 1.083 0.020
OAC OH CD2 single 1.362 0.020
OAC HH OH 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
OAC OXT C O 123.000 3.000
OAC OXT C CA 118.500 3.000
OAC O C CA 118.500 3.000
OAC C CA HA 108.810 3.000
OAC C CA CB2 109.470 3.000
OAC C CA CB1 109.470 3.000
OAC HA CA CB2 108.340 3.000
OAC HA CA CB1 108.340 3.000
OAC CB2 CA CB1 111.000 3.000
OAC CA CB2 HB23 109.470 3.000
OAC CA CB2 HB22 109.470 3.000
OAC CA CB2 HB21 109.470 3.000
OAC HB23 CB2 HB22 109.470 3.000
OAC HB23 CB2 HB21 109.470 3.000
OAC HB22 CB2 HB21 109.470 3.000
OAC CA CB1 HB11 109.470 3.000
OAC CA CB1 HB12 109.470 3.000
OAC CA CB1 CG 109.470 3.000
OAC HB11 CB1 HB12 107.900 3.000
OAC HB11 CB1 CG 109.470 3.000
OAC HB12 CB1 CG 109.470 3.000
OAC CB1 CG CD2 120.000 3.000
OAC CB1 CG CD1 120.000 3.000
OAC CD2 CG CD1 120.000 3.000
OAC CG CD2 OH 120.000 3.000
OAC CG CD2 CE2 120.000 3.000
OAC OH CD2 CE2 120.000 3.000
OAC CD2 OH HH 109.470 3.000
OAC CD2 CE2 HE2 120.000 3.000
OAC CD2 CE2 CZ 120.000 3.000
OAC HE2 CE2 CZ 120.000 3.000
OAC CE2 CZ HZ 120.000 3.000
OAC CE2 CZ CE1 120.000 3.000
OAC HZ CZ CE1 120.000 3.000
OAC CZ CE1 HE1 120.000 3.000
OAC CZ CE1 CD1 120.000 3.000
OAC HE1 CE1 CD1 120.000 3.000
OAC CE1 CD1 HD1 120.000 3.000
OAC CE1 CD1 CG 120.000 3.000
OAC HD1 CD1 CG 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
OAC var_1 OXT C CA CB1 -179.980 20.000 3
OAC var_2 C CA CB2 HB21 -60.043 20.000 3
OAC var_3 C CA CB1 CG -179.998 20.000 3
OAC var_4 CA CB1 CG CD2 -90.295 20.000 2
OAC CONST_1 CB1 CG CD1 CE1 180.000 0.000 0
OAC CONST_2 CB1 CG CD2 CE2 180.000 0.000 0
OAC var_5 CG CD2 OH HH -90.480 20.000 1
OAC CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
OAC CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
OAC CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
OAC CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
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
OAC chir_01 CA C CB1 CB2 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
OAC plan-1 C 0.020
OAC plan-1 O 0.020
OAC plan-1 CA 0.020
OAC plan-1 OXT 0.020
OAC plan-2 CG 0.020
OAC plan-2 CB1 0.020
OAC plan-2 CD1 0.020
OAC plan-2 CD2 0.020
OAC plan-2 CE1 0.020
OAC plan-2 CZ 0.020
OAC plan-2 CE2 0.020
OAC plan-2 HD1 0.020
OAC plan-2 HE1 0.020
OAC plan-2 HZ 0.020
OAC plan-2 HE2 0.020
OAC plan-2 OH 0.020
# ------------------------------------------------------
|
