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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
DPT DPT '4,7-DIMETHYL-[1,10]PHENANTHROLINE ' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPT
#
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
DPT C12 C CH3 0.000 0.000 0.000 0.000
DPT H121 H H 0.000 0.331 -0.998 0.126
DPT H122 H H 0.000 0.637 0.499 -0.684
DPT H123 H H 0.000 0.024 0.500 0.934
DPT C7 C CR6 0.000 -1.410 -0.001 -0.534
DPT C8 C CR16 0.000 -1.650 -0.003 -1.880
DPT H8 H H 0.000 -0.823 -0.005 -2.579
DPT C9 C CR16 0.000 -2.959 -0.003 -2.349
DPT H9 H H 0.000 -3.138 -0.005 -3.418
DPT N10 N NRD6 0.000 -3.984 -0.001 -1.526
DPT C10 C CR66 0.000 -3.812 0.004 -0.208
DPT C6A C CR66 0.000 -2.511 0.000 0.339
DPT C6 C CR16 0.000 -2.330 0.002 1.740
DPT H6 H H 0.000 -1.325 0.001 2.145
DPT C5 C CR16 0.000 -3.381 0.005 2.583
DPT H5 H H 0.000 -3.206 0.007 3.652
DPT C1A C CR66 0.000 -4.958 0.002 0.709
DPT N1 N NRD6 0.000 -6.207 0.002 0.253
DPT C4A C CR66 0.000 -4.709 0.005 2.099
DPT C4 C CR6 0.000 -5.802 -0.003 2.980
DPT C11 C CH3 0.000 -5.590 -0.006 4.474
DPT H113 H H 0.000 -4.685 0.493 4.704
DPT H112 H H 0.000 -6.397 0.492 4.946
DPT H111 H H 0.000 -5.541 -1.005 4.822
DPT C3 C CR16 0.000 -7.063 -0.002 2.451
DPT H3 H H 0.000 -7.926 -0.004 3.106
DPT C2 C CR16 0.000 -7.234 0.001 1.072
DPT H2 H H 0.000 -8.237 0.003 0.663
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
DPT C12 n/a C7 START
DPT H121 C12 . .
DPT H122 C12 . .
DPT H123 C12 . .
DPT C7 C12 C8 .
DPT C8 C7 C9 .
DPT H8 C8 . .
DPT C9 C8 N10 .
DPT H9 C9 . .
DPT N10 C9 C10 .
DPT C10 N10 C1A .
DPT C6A C10 C6 .
DPT C6 C6A C5 .
DPT H6 C6 . .
DPT C5 C6 H5 .
DPT H5 C5 . .
DPT C1A C10 C4A .
DPT N1 C1A . .
DPT C4A C1A C4 .
DPT C4 C4A C3 .
DPT C11 C4 H111 .
DPT H113 C11 . .
DPT H112 C11 . .
DPT H111 C11 . .
DPT C3 C4 C2 .
DPT H3 C3 . .
DPT C2 C3 H2 .
DPT H2 C2 . END
DPT N1 C2 . ADD
DPT C4A C5 . ADD
DPT C6A C7 . 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
DPT N1 C2 double 1.337 0.020
DPT N1 C1A single 1.350 0.020
DPT C2 C3 single 1.390 0.020
DPT H2 C2 single 1.083 0.020
DPT C3 C4 double 1.390 0.020
DPT H3 C3 single 1.083 0.020
DPT C4 C4A single 1.490 0.020
DPT C11 C4 single 1.506 0.020
DPT C4A C5 double 1.390 0.020
DPT C4A C1A single 1.490 0.020
DPT C5 C6 single 1.390 0.020
DPT H5 C5 single 1.083 0.020
DPT C6 C6A double 1.390 0.020
DPT H6 C6 single 1.083 0.020
DPT C6A C7 single 1.490 0.020
DPT C6A C10 single 1.490 0.020
DPT C8 C7 double 1.390 0.020
DPT C7 C12 single 1.506 0.020
DPT C9 C8 single 1.390 0.020
DPT H8 C8 single 1.083 0.020
DPT N10 C9 double 1.337 0.020
DPT H9 C9 single 1.083 0.020
DPT C10 N10 single 1.350 0.020
DPT C1A C10 double 1.490 0.020
DPT H111 C11 single 1.059 0.020
DPT H112 C11 single 1.059 0.020
DPT H113 C11 single 1.059 0.020
DPT H121 C12 single 1.059 0.020
DPT H122 C12 single 1.059 0.020
DPT H123 C12 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
DPT H121 C12 H122 109.470 3.000
DPT H121 C12 H123 109.470 3.000
DPT H122 C12 H123 109.470 3.000
DPT H121 C12 C7 109.470 3.000
DPT H122 C12 C7 109.470 3.000
DPT H123 C12 C7 109.470 3.000
DPT C12 C7 C8 120.000 3.000
DPT C12 C7 C6A 120.000 3.000
DPT C8 C7 C6A 120.000 3.000
DPT C7 C8 H8 120.000 3.000
DPT C7 C8 C9 120.000 3.000
DPT H8 C8 C9 120.000 3.000
DPT C8 C9 H9 120.000 3.000
DPT C8 C9 N10 120.000 3.000
DPT H9 C9 N10 120.000 3.000
DPT C9 N10 C10 120.000 3.000
DPT N10 C10 C6A 120.000 3.000
DPT N10 C10 C1A 120.000 3.000
DPT C6A C10 C1A 120.000 3.000
DPT C10 C6A C6 120.000 3.000
DPT C10 C6A C7 120.000 3.000
DPT C6 C6A C7 120.000 3.000
DPT C6A C6 H6 120.000 3.000
DPT C6A C6 C5 120.000 3.000
DPT H6 C6 C5 120.000 3.000
DPT C6 C5 H5 120.000 3.000
DPT C6 C5 C4A 120.000 3.000
DPT H5 C5 C4A 120.000 3.000
DPT C10 C1A N1 120.000 3.000
DPT C10 C1A C4A 120.000 3.000
DPT N1 C1A C4A 120.000 3.000
DPT C1A N1 C2 120.000 3.000
DPT C1A C4A C4 120.000 3.000
DPT C1A C4A C5 120.000 3.000
DPT C4 C4A C5 120.000 3.000
DPT C4A C4 C11 120.000 3.000
DPT C4A C4 C3 120.000 3.000
DPT C11 C4 C3 120.000 3.000
DPT C4 C11 H113 109.470 3.000
DPT C4 C11 H112 109.470 3.000
DPT C4 C11 H111 109.470 3.000
DPT H113 C11 H112 109.470 3.000
DPT H113 C11 H111 109.470 3.000
DPT H112 C11 H111 109.470 3.000
DPT C4 C3 H3 120.000 3.000
DPT C4 C3 C2 120.000 3.000
DPT H3 C3 C2 120.000 3.000
DPT C3 C2 H2 120.000 3.000
DPT C3 C2 N1 120.000 3.000
DPT H2 C2 N1 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
DPT var_1 H123 C12 C7 C8 150.062 20.000 1
DPT CONST_1 C12 C7 C8 C9 180.000 0.000 0
DPT CONST_2 C7 C8 C9 N10 0.000 0.000 0
DPT CONST_3 C8 C9 N10 C10 0.000 0.000 0
DPT CONST_4 C9 N10 C10 C1A 180.000 0.000 0
DPT CONST_5 N10 C10 C6A C6 180.000 0.000 0
DPT CONST_6 C10 C6A C7 C12 180.000 0.000 0
DPT CONST_7 C10 C6A C6 C5 0.000 0.000 0
DPT CONST_8 C6A C6 C5 C4A 0.000 0.000 0
DPT CONST_9 N10 C10 C1A C4A 180.000 0.000 0
DPT CONST_10 C10 C1A N1 C2 180.000 0.000 0
DPT CONST_11 C1A N1 C2 C3 0.000 0.000 0
DPT CONST_12 C10 C1A C4A C4 180.000 0.000 0
DPT CONST_13 C1A C4A C5 C6 0.000 0.000 0
DPT CONST_14 C1A C4A C4 C3 0.000 0.000 0
DPT var_2 C4A C4 C11 H111 -90.292 20.000 1
DPT CONST_15 C4A C4 C3 C2 0.000 0.000 0
DPT CONST_16 C4 C3 C2 N1 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
DPT plan-1 N1 0.020
DPT plan-1 C2 0.020
DPT plan-1 C1A 0.020
DPT plan-1 C3 0.020
DPT plan-1 C4 0.020
DPT plan-1 H2 0.020
DPT plan-1 H3 0.020
DPT plan-1 C4A 0.020
DPT plan-1 C11 0.020
DPT plan-1 C5 0.020
DPT plan-1 C6 0.020
DPT plan-1 H5 0.020
DPT plan-1 C6A 0.020
DPT plan-1 H6 0.020
DPT plan-1 C7 0.020
DPT plan-1 C10 0.020
DPT plan-1 C8 0.020
DPT plan-1 C9 0.020
DPT plan-1 N10 0.020
DPT plan-1 C12 0.020
DPT plan-1 H8 0.020
DPT plan-1 H9 0.020
# ------------------------------------------------------
|
