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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
AHC AHC '4-AMINOHYDROCINNAMIC ACID ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHC
#
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
AHC OT2 O OC -0.500 0.000 0.000 0.000
AHC C C C 0.000 -1.030 -0.683 0.197
AHC OT1 O OC -0.500 -0.979 -1.929 0.107
AHC CA C CH2 0.000 -2.329 -0.003 0.543
AHC HA1 H H 0.000 -2.612 0.674 -0.266
AHC HA2 H H 0.000 -2.207 0.566 1.467
AHC CB C CH2 0.000 -3.422 -1.057 0.732
AHC HB1 H H 0.000 -3.137 -1.734 1.541
AHC HB2 H H 0.000 -3.542 -1.626 -0.192
AHC CG C CR6 0.000 -4.720 -0.377 1.078
AHC CD2 C CR16 0.000 -5.043 -0.141 2.401
AHC HD2 H H 0.000 -4.364 -0.448 3.187
AHC CE2 C CR16 0.000 -6.231 0.486 2.722
AHC HE2 H H 0.000 -6.480 0.678 3.758
AHC CZ C CR6 0.000 -7.107 0.870 1.713
AHC NH N NH2 0.000 -8.312 1.501 2.034
AHC HNH2 H H 0.000 -8.959 1.790 1.304
AHC HNH1 H H 0.000 -8.562 1.681 3.004
AHC CE1 C CR16 0.000 -6.780 0.630 0.386
AHC HE1 H H 0.000 -7.459 0.929 -0.403
AHC CD1 C CR16 0.000 -5.588 0.008 0.072
AHC HD1 H H 0.000 -5.331 -0.179 -0.963
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
AHC OT2 n/a C START
AHC C OT2 CA .
AHC OT1 C . .
AHC CA C CB .
AHC HA1 CA . .
AHC HA2 CA . .
AHC CB CA CG .
AHC HB1 CB . .
AHC HB2 CB . .
AHC CG CB CD2 .
AHC CD2 CG CE2 .
AHC HD2 CD2 . .
AHC CE2 CD2 CZ .
AHC HE2 CE2 . .
AHC CZ CE2 CE1 .
AHC NH CZ HNH1 .
AHC HNH2 NH . .
AHC HNH1 NH . .
AHC CE1 CZ CD1 .
AHC HE1 CE1 . .
AHC CD1 CE1 HD1 .
AHC HD1 CD1 . END
AHC 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
AHC CA C single 1.510 0.020
AHC CB CA single 1.524 0.020
AHC HA1 CA single 1.092 0.020
AHC HA2 CA single 1.092 0.020
AHC OT1 C deloc 1.250 0.020
AHC C OT2 deloc 1.250 0.020
AHC CG CB single 1.511 0.020
AHC HB1 CB single 1.092 0.020
AHC HB2 CB single 1.092 0.020
AHC CG CD1 double 1.390 0.020
AHC CD2 CG single 1.390 0.020
AHC CD1 CE1 single 1.390 0.020
AHC HD1 CD1 single 1.083 0.020
AHC CE2 CD2 double 1.390 0.020
AHC HD2 CD2 single 1.083 0.020
AHC CE1 CZ double 1.390 0.020
AHC HE1 CE1 single 1.083 0.020
AHC CZ CE2 single 1.390 0.020
AHC HE2 CE2 single 1.083 0.020
AHC NH CZ single 1.355 0.020
AHC HNH1 NH single 1.010 0.020
AHC HNH2 NH 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
AHC OT2 C OT1 123.000 3.000
AHC OT2 C CA 118.500 3.000
AHC OT1 C CA 118.500 3.000
AHC C CA HA1 109.470 3.000
AHC C CA HA2 109.470 3.000
AHC C CA CB 109.470 3.000
AHC HA1 CA HA2 107.900 3.000
AHC HA1 CA CB 109.470 3.000
AHC HA2 CA CB 109.470 3.000
AHC CA CB HB1 109.470 3.000
AHC CA CB HB2 109.470 3.000
AHC CA CB CG 109.470 3.000
AHC HB1 CB HB2 107.900 3.000
AHC HB1 CB CG 109.470 3.000
AHC HB2 CB CG 109.470 3.000
AHC CB CG CD2 120.000 3.000
AHC CB CG CD1 120.000 3.000
AHC CD2 CG CD1 120.000 3.000
AHC CG CD2 HD2 120.000 3.000
AHC CG CD2 CE2 120.000 3.000
AHC HD2 CD2 CE2 120.000 3.000
AHC CD2 CE2 HE2 120.000 3.000
AHC CD2 CE2 CZ 120.000 3.000
AHC HE2 CE2 CZ 120.000 3.000
AHC CE2 CZ NH 120.000 3.000
AHC CE2 CZ CE1 120.000 3.000
AHC NH CZ CE1 120.000 3.000
AHC CZ NH HNH2 120.000 3.000
AHC CZ NH HNH1 120.000 3.000
AHC HNH2 NH HNH1 120.000 3.000
AHC CZ CE1 HE1 120.000 3.000
AHC CZ CE1 CD1 120.000 3.000
AHC HE1 CE1 CD1 120.000 3.000
AHC CE1 CD1 HD1 120.000 3.000
AHC CE1 CD1 CG 120.000 3.000
AHC 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
AHC var_1 OT2 C CA CB -179.915 20.000 3
AHC var_2 C CA CB CG -180.000 20.000 3
AHC var_3 CA CB CG CD2 -90.113 20.000 2
AHC CONST_1 CB CG CD1 CE1 180.000 0.000 0
AHC CONST_2 CB CG CD2 CE2 180.000 0.000 0
AHC CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
AHC CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
AHC CONST_5 CE2 CZ NH HNH1 -0.243 0.000 0
AHC CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
AHC CONST_7 CZ CE1 CD1 CG 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
AHC plan-1 C 0.020
AHC plan-1 CA 0.020
AHC plan-1 OT1 0.020
AHC plan-1 OT2 0.020
AHC plan-2 CG 0.020
AHC plan-2 CB 0.020
AHC plan-2 CD1 0.020
AHC plan-2 CD2 0.020
AHC plan-2 CE1 0.020
AHC plan-2 CE2 0.020
AHC plan-2 CZ 0.020
AHC plan-2 HD1 0.020
AHC plan-2 HD2 0.020
AHC plan-2 HE1 0.020
AHC plan-2 HE2 0.020
AHC plan-2 NH 0.020
AHC plan-2 HNH2 0.020
AHC plan-2 HNH1 0.020
AHC plan-3 NH 0.020
AHC plan-3 CZ 0.020
AHC plan-3 HNH1 0.020
AHC plan-3 HNH2 0.020
# ------------------------------------------------------
|
