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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
PCR PCR 'P-CRESOL ' non-polymer 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCR
#
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
PCR OH O OH1 0.000 0.000 0.000 0.000
PCR HO1 H H 0.000 0.299 -0.912 -0.114
PCR CZ C CR6 0.000 -1.276 0.003 0.469
PCR CE1 C CR16 0.000 -1.514 -0.002 1.835
PCR HE11 H H 0.000 -0.683 -0.007 2.530
PCR CD1 C CR16 0.000 -2.810 0.000 2.309
PCR HD11 H H 0.000 -2.996 -0.005 3.376
PCR CE2 C CR16 0.000 -2.342 0.010 -0.418
PCR HE21 H H 0.000 -2.159 0.018 -1.485
PCR CD2 C CR16 0.000 -3.637 0.008 0.060
PCR HD21 H H 0.000 -4.469 0.006 -0.633
PCR CG C CR6 0.000 -3.872 0.008 1.423
PCR CB C CH3 0.000 -5.286 0.012 1.942
PCR HB3 H H 0.000 -5.613 1.011 2.068
PCR HB2 H H 0.000 -5.917 -0.482 1.250
PCR HB1 H H 0.000 -5.320 -0.492 2.874
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
PCR OH n/a CZ START
PCR HO1 OH . .
PCR CZ OH CE2 .
PCR CE1 CZ CD1 .
PCR HE11 CE1 . .
PCR CD1 CE1 HD11 .
PCR HD11 CD1 . .
PCR CE2 CZ CD2 .
PCR HE21 CE2 . .
PCR CD2 CE2 CG .
PCR HD21 CD2 . .
PCR CG CD2 CB .
PCR CB CG HB1 .
PCR HB3 CB . .
PCR HB2 CB . .
PCR HB1 CB . END
PCR 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
PCR CB CG single 1.506 0.020
PCR HB1 CB single 1.059 0.020
PCR HB2 CB single 1.059 0.020
PCR HB3 CB single 1.059 0.020
PCR CG CD1 double 1.390 0.020
PCR CG CD2 single 1.390 0.020
PCR CD1 CE1 single 1.390 0.020
PCR HD11 CD1 single 1.083 0.020
PCR CE1 CZ double 1.390 0.020
PCR HE11 CE1 single 1.083 0.020
PCR CD2 CE2 double 1.390 0.020
PCR HD21 CD2 single 1.083 0.020
PCR CE2 CZ single 1.390 0.020
PCR HE21 CE2 single 1.083 0.020
PCR CZ OH single 1.362 0.020
PCR HO1 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
PCR HO1 OH CZ 109.470 3.000
PCR OH CZ CE1 120.000 3.000
PCR OH CZ CE2 120.000 3.000
PCR CE1 CZ CE2 120.000 3.000
PCR CZ CE1 HE11 120.000 3.000
PCR CZ CE1 CD1 120.000 3.000
PCR HE11 CE1 CD1 120.000 3.000
PCR CE1 CD1 HD11 120.000 3.000
PCR CE1 CD1 CG 120.000 3.000
PCR HD11 CD1 CG 120.000 3.000
PCR CZ CE2 HE21 120.000 3.000
PCR CZ CE2 CD2 120.000 3.000
PCR HE21 CE2 CD2 120.000 3.000
PCR CE2 CD2 HD21 120.000 3.000
PCR CE2 CD2 CG 120.000 3.000
PCR HD21 CD2 CG 120.000 3.000
PCR CD2 CG CB 120.000 3.000
PCR CD2 CG CD1 120.000 3.000
PCR CB CG CD1 120.000 3.000
PCR CG CB HB3 109.470 3.000
PCR CG CB HB2 109.470 3.000
PCR CG CB HB1 109.470 3.000
PCR HB3 CB HB2 109.470 3.000
PCR HB3 CB HB1 109.470 3.000
PCR HB2 CB HB1 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
PCR var_1 HO1 OH CZ CE2 -90.016 20.000 1
PCR CONST_1 OH CZ CE1 CD1 180.000 0.000 0
PCR CONST_2 CZ CE1 CD1 CG 0.000 0.000 0
PCR CONST_3 OH CZ CE2 CD2 180.000 0.000 0
PCR CONST_4 CZ CE2 CD2 CG 0.000 0.000 0
PCR CONST_5 CE2 CD2 CG CB 180.000 0.000 0
PCR CONST_6 CD2 CG CD1 CE1 0.000 0.000 0
PCR var_2 CD2 CG CB HB1 149.743 20.000 1
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
PCR plan-1 CG 0.020
PCR plan-1 CB 0.020
PCR plan-1 CD1 0.020
PCR plan-1 CD2 0.020
PCR plan-1 CE1 0.020
PCR plan-1 CE2 0.020
PCR plan-1 CZ 0.020
PCR plan-1 HD11 0.020
PCR plan-1 HE11 0.020
PCR plan-1 HD21 0.020
PCR plan-1 HE21 0.020
PCR plan-1 OH 0.020
# ------------------------------------------------------
|
