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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
PZM PZM '1-(4-METHOXYPHENYL)METHANAMINE ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZM
#
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
PZM N1 N NH2 0.000 0.000 0.000 0.000
PZM HN11 H H 0.000 0.538 0.838 -0.187
PZM HN12 H H 0.000 0.071 -0.788 -0.633
PZM CB C CH2 0.000 -0.875 -0.072 1.177
PZM HB1 H H 0.000 -0.733 0.821 1.790
PZM HB2 H H 0.000 -0.624 -0.958 1.763
PZM CG C CR6 0.000 -2.312 -0.153 0.731
PZM CD2 C CR16 0.000 -3.044 1.005 0.544
PZM HD2 H H 0.000 -2.585 1.970 0.724
PZM CE2 C CR16 0.000 -4.360 0.933 0.129
PZM HE2 H H 0.000 -4.929 1.841 -0.026
PZM CZ C CR6 0.000 -4.950 -0.303 -0.089
PZM O1 O O2 0.000 -6.246 -0.377 -0.491
PZM CF1 C CH3 0.000 -6.724 0.967 -0.594
PZM HF13 H H 0.000 -7.736 0.959 -0.908
PZM HF12 H H 0.000 -6.651 1.441 0.350
PZM HF11 H H 0.000 -6.140 1.497 -1.300
PZM CE1 C CR16 0.000 -4.214 -1.464 0.099
PZM HE1 H H 0.000 -4.671 -2.430 -0.075
PZM CD1 C CR16 0.000 -2.897 -1.386 0.508
PZM HD1 H H 0.000 -2.321 -2.292 0.654
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
PZM N1 n/a CB START
PZM HN11 N1 . .
PZM HN12 N1 . .
PZM CB N1 CG .
PZM HB1 CB . .
PZM HB2 CB . .
PZM CG CB CD2 .
PZM CD2 CG CE2 .
PZM HD2 CD2 . .
PZM CE2 CD2 CZ .
PZM HE2 CE2 . .
PZM CZ CE2 CE1 .
PZM O1 CZ CF1 .
PZM CF1 O1 HF11 .
PZM HF13 CF1 . .
PZM HF12 CF1 . .
PZM HF11 CF1 . .
PZM CE1 CZ CD1 .
PZM HE1 CE1 . .
PZM CD1 CE1 HD1 .
PZM HD1 CD1 . END
PZM 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
PZM CB N1 single 1.450 0.020
PZM HN11 N1 single 1.010 0.020
PZM HN12 N1 single 1.010 0.020
PZM CG CB single 1.511 0.020
PZM HB1 CB single 1.092 0.020
PZM HB2 CB single 1.092 0.020
PZM CG CD1 double 1.390 0.020
PZM CD2 CG single 1.390 0.020
PZM CD1 CE1 single 1.390 0.020
PZM HD1 CD1 single 1.083 0.020
PZM CE1 CZ double 1.390 0.020
PZM HE1 CE1 single 1.083 0.020
PZM CZ CE2 single 1.390 0.020
PZM O1 CZ single 1.370 0.020
PZM CE2 CD2 double 1.390 0.020
PZM HE2 CE2 single 1.083 0.020
PZM HD2 CD2 single 1.083 0.020
PZM CF1 O1 single 1.426 0.020
PZM HF11 CF1 single 1.059 0.020
PZM HF12 CF1 single 1.059 0.020
PZM HF13 CF1 single 1.059 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
PZM HN11 N1 HN12 120.000 3.000
PZM HN11 N1 CB 120.000 3.000
PZM HN12 N1 CB 120.000 3.000
PZM N1 CB HB1 109.470 3.000
PZM N1 CB HB2 109.470 3.000
PZM N1 CB CG 109.500 3.000
PZM HB1 CB HB2 107.900 3.000
PZM HB1 CB CG 109.470 3.000
PZM HB2 CB CG 109.470 3.000
PZM CB CG CD2 120.000 3.000
PZM CB CG CD1 120.000 3.000
PZM CD2 CG CD1 120.000 3.000
PZM CG CD2 HD2 120.000 3.000
PZM CG CD2 CE2 120.000 3.000
PZM HD2 CD2 CE2 120.000 3.000
PZM CD2 CE2 HE2 120.000 3.000
PZM CD2 CE2 CZ 120.000 3.000
PZM HE2 CE2 CZ 120.000 3.000
PZM CE2 CZ O1 120.000 3.000
PZM CE2 CZ CE1 120.000 3.000
PZM O1 CZ CE1 120.000 3.000
PZM CZ O1 CF1 120.000 3.000
PZM O1 CF1 HF13 109.470 3.000
PZM O1 CF1 HF12 109.470 3.000
PZM O1 CF1 HF11 109.470 3.000
PZM HF13 CF1 HF12 109.470 3.000
PZM HF13 CF1 HF11 109.470 3.000
PZM HF12 CF1 HF11 109.470 3.000
PZM CZ CE1 HE1 120.000 3.000
PZM CZ CE1 CD1 120.000 3.000
PZM HE1 CE1 CD1 120.000 3.000
PZM CE1 CD1 HD1 120.000 3.000
PZM CE1 CD1 CG 120.000 3.000
PZM 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
PZM var_1 HN12 N1 CB CG -66.204 20.000 1
PZM var_2 N1 CB CG CD2 -89.963 20.000 2
PZM CONST_1 CB CG CD1 CE1 180.000 0.000 0
PZM CONST_2 CB CG CD2 CE2 180.000 0.000 0
PZM CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PZM CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PZM var_3 CE2 CZ O1 CF1 -0.239 20.000 1
PZM var_4 CZ O1 CF1 HF11 59.920 20.000 1
PZM CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PZM CONST_6 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
PZM plan-1 N1 0.020
PZM plan-1 CB 0.020
PZM plan-1 HN11 0.020
PZM plan-1 HN12 0.020
PZM plan-2 CG 0.020
PZM plan-2 CB 0.020
PZM plan-2 CD1 0.020
PZM plan-2 CD2 0.020
PZM plan-2 CE1 0.020
PZM plan-2 CZ 0.020
PZM plan-2 CE2 0.020
PZM plan-2 HD1 0.020
PZM plan-2 HE1 0.020
PZM plan-2 O1 0.020
PZM plan-2 HE2 0.020
PZM plan-2 HD2 0.020
# ------------------------------------------------------
|
