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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
LDP LDP 'L-DOPAMINE ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDP
#
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
LDP O2 O OH1 0.000 0.000 0.000 0.000
LDP HO2 H H 0.000 0.378 -0.877 -0.154
LDP C4 C CR6 0.000 -1.276 -0.130 0.453
LDP C3 C CR6 0.000 -2.334 -0.171 -0.448
LDP O1 O OH1 0.000 -2.096 -0.082 -1.784
LDP HO1 H H 0.000 -1.963 -0.969 -2.147
LDP C2 C CR16 0.000 -3.632 -0.310 0.018
LDP H2 H H 0.000 -4.457 -0.350 -0.682
LDP C5 C CR16 0.000 -1.524 -0.222 1.814
LDP H5 H H 0.000 -0.702 -0.190 2.518
LDP C6 C CR16 0.000 -2.821 -0.354 2.271
LDP H6 H H 0.000 -3.014 -0.425 3.335
LDP C1 C CR6 0.000 -3.873 -0.397 1.376
LDP C7 C CH2 0.000 -5.285 -0.542 1.880
LDP H71 H H 0.000 -5.280 -1.110 2.813
LDP H72 H H 0.000 -5.884 -1.071 1.136
LDP C8 C CH2 0.000 -5.884 0.843 2.128
LDP H81 H H 0.000 -5.886 1.410 1.195
LDP H82 H H 0.000 -5.282 1.371 2.872
LDP N1 N NH2 0.000 -7.260 0.702 2.620
LDP HN12 H H 0.000 -7.666 -0.217 2.746
LDP HN11 H H 0.000 -7.812 1.524 2.837
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
LDP O2 n/a C4 START
LDP HO2 O2 . .
LDP C4 O2 C5 .
LDP C3 C4 C2 .
LDP O1 C3 HO1 .
LDP HO1 O1 . .
LDP C2 C3 H2 .
LDP H2 C2 . .
LDP C5 C4 C6 .
LDP H5 C5 . .
LDP C6 C5 C1 .
LDP H6 C6 . .
LDP C1 C6 C7 .
LDP C7 C1 C8 .
LDP H71 C7 . .
LDP H72 C7 . .
LDP C8 C7 N1 .
LDP H81 C8 . .
LDP H82 C8 . .
LDP N1 C8 HN11 .
LDP HN12 N1 . .
LDP HN11 N1 . END
LDP C1 C2 . 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
LDP C7 C1 single 1.511 0.020
LDP C8 C7 single 1.524 0.020
LDP H71 C7 single 1.092 0.020
LDP H72 C7 single 1.092 0.020
LDP C1 C2 double 1.390 0.020
LDP C1 C6 single 1.390 0.020
LDP C5 C4 single 1.390 0.020
LDP C3 C4 double 1.487 0.020
LDP C4 O2 single 1.362 0.020
LDP C2 C3 single 1.390 0.020
LDP H2 C2 single 1.083 0.020
LDP C6 C5 double 1.390 0.020
LDP H6 C6 single 1.083 0.020
LDP H5 C5 single 1.083 0.020
LDP O1 C3 single 1.362 0.020
LDP HO1 O1 single 0.967 0.020
LDP HO2 O2 single 0.967 0.020
LDP N1 C8 single 1.450 0.020
LDP H81 C8 single 1.092 0.020
LDP H82 C8 single 1.092 0.020
LDP HN11 N1 single 1.010 0.020
LDP HN12 N1 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
LDP HO2 O2 C4 109.470 3.000
LDP O2 C4 C3 120.000 3.000
LDP O2 C4 C5 120.000 3.000
LDP C3 C4 C5 120.000 3.000
LDP C4 C3 O1 120.000 3.000
LDP C4 C3 C2 120.000 3.000
LDP O1 C3 C2 120.000 3.000
LDP C3 O1 HO1 109.470 3.000
LDP C3 C2 H2 120.000 3.000
LDP C3 C2 C1 120.000 3.000
LDP H2 C2 C1 120.000 3.000
LDP C4 C5 H5 120.000 3.000
LDP C4 C5 C6 120.000 3.000
LDP H5 C5 C6 120.000 3.000
LDP C5 C6 H6 120.000 3.000
LDP C5 C6 C1 120.000 3.000
LDP H6 C6 C1 120.000 3.000
LDP C6 C1 C7 120.000 3.000
LDP C6 C1 C2 120.000 3.000
LDP C7 C1 C2 120.000 3.000
LDP C1 C7 H71 109.470 3.000
LDP C1 C7 H72 109.470 3.000
LDP C1 C7 C8 109.470 3.000
LDP H71 C7 H72 107.900 3.000
LDP H71 C7 C8 109.470 3.000
LDP H72 C7 C8 109.470 3.000
LDP C7 C8 H81 109.470 3.000
LDP C7 C8 H82 109.470 3.000
LDP C7 C8 N1 109.470 3.000
LDP H81 C8 H82 107.900 3.000
LDP H81 C8 N1 109.470 3.000
LDP H82 C8 N1 109.470 3.000
LDP C8 N1 HN12 120.000 3.000
LDP C8 N1 HN11 120.000 3.000
LDP HN12 N1 HN11 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
LDP var_1 HO2 O2 C4 C5 89.958 20.000 1
LDP CONST_1 O2 C4 C3 C2 180.000 0.000 0
LDP var_2 C4 C3 O1 HO1 89.943 20.000 1
LDP CONST_2 C4 C3 C2 C1 0.000 0.000 0
LDP CONST_3 O2 C4 C5 C6 180.000 0.000 0
LDP CONST_4 C4 C5 C6 C1 0.000 0.000 0
LDP CONST_5 C5 C6 C1 C7 180.000 0.000 0
LDP CONST_6 C6 C1 C2 C3 0.000 0.000 0
LDP var_3 C6 C1 C7 C8 89.888 20.000 2
LDP var_4 C1 C7 C8 N1 -179.992 20.000 3
LDP var_5 C7 C8 N1 HN11 -179.912 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
LDP plan-1 C1 0.020
LDP plan-1 C7 0.020
LDP plan-1 C2 0.020
LDP plan-1 C6 0.020
LDP plan-1 C4 0.020
LDP plan-1 C5 0.020
LDP plan-1 C3 0.020
LDP plan-1 O2 0.020
LDP plan-1 H2 0.020
LDP plan-1 H6 0.020
LDP plan-1 H5 0.020
LDP plan-1 O1 0.020
LDP plan-2 N1 0.020
LDP plan-2 C8 0.020
LDP plan-2 HN11 0.020
LDP plan-2 HN12 0.020
# ------------------------------------------------------
|
