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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
REP REP '(1,10 PHENANTHROLINE)-(TRI-CARBON MO' non-polymer 29 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REP
#
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
REP O3 O O 0.000 0.000 0.000 0.000
REP C3 C CSP 0.000 -0.995 0.129 0.001
REP RE RE RE 0.000 -3.128 0.404 0.006
REP C1 C CSP 0.000 -2.915 2.038 1.386
REP O1 O O 0.000 -2.815 2.801 2.031
REP C2 C CSP 0.000 -3.342 -1.229 -1.375
REP O2 O O 0.000 -3.441 -1.993 -2.020
REP N2 N NR6 0.000 -5.206 0.483 0.233
REP C16 C CR16 0.000 -6.183 1.189 -0.457
REP H161 H H 0.000 -5.893 1.836 -1.276
REP C15 C CR16 0.000 -7.484 1.086 -0.129
REP H151 H H 0.000 -8.217 1.651 -0.691
REP C14 C CR16 0.000 -7.917 0.259 0.928
REP H141 H H 0.000 -8.970 0.194 1.173
REP C13 C CR66 0.000 -6.985 -0.471 1.654
REP C12 C CR66 0.000 -5.565 -0.353 1.288
REP C11 C CR66 0.000 -4.644 -1.033 1.953
REP N1 N NR6 0.000 -3.297 -0.925 1.611
REP C18 C CR16 0.000 -7.376 -1.340 2.757
REP H181 H H 0.000 -8.420 -1.430 3.032
REP C17 C CR16 0.000 -6.434 -2.034 3.438
REP H171 H H 0.000 -6.724 -2.679 4.259
REP C10 C CR66 0.000 -5.029 -1.913 3.067
REP C9 C CR16 0.000 -4.030 -2.607 3.735
REP H91 H H 0.000 -4.282 -3.262 4.561
REP C8 C CR16 0.000 -2.687 -2.456 3.334
REP H81 H H 0.000 -1.914 -3.003 3.859
REP C7 C CR16 0.000 -2.344 -1.649 2.315
REP H71 H H 0.000 -1.300 -1.561 2.037
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
REP O3 n/a C3 START
REP C3 O3 RE .
REP RE C3 N2 .
REP C1 RE O1 .
REP O1 C1 . .
REP C2 RE O2 .
REP O2 C2 . .
REP N2 RE C16 .
REP C16 N2 C15 .
REP H161 C16 . .
REP C15 C16 C14 .
REP H151 C15 . .
REP C14 C15 C13 .
REP H141 C14 . .
REP C13 C14 C18 .
REP C12 C13 C11 .
REP C11 C12 N1 .
REP N1 C11 . .
REP C18 C13 C17 .
REP H181 C18 . .
REP C17 C18 C10 .
REP H171 C17 . .
REP C10 C17 C9 .
REP C9 C10 C8 .
REP H91 C9 . .
REP C8 C9 C7 .
REP H81 C8 . .
REP C7 C8 H71 .
REP H71 C7 . END
REP RE N1 . ADD
REP N1 C7 . ADD
REP N2 C12 . ADD
REP C10 C11 . 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
REP RE N1 single 2.091 0.020
REP N2 RE single 2.092 0.020
REP C1 RE single 2.149 0.020
REP C2 RE single 2.150 0.020
REP RE C3 single 2.150 0.020
REP N1 C7 single 1.337 0.020
REP N1 C11 double 1.337 0.020
REP N2 C12 double 1.337 0.020
REP C16 N2 single 1.337 0.020
REP O1 C1 triple 1.130 0.020
REP O2 C2 triple 1.130 0.020
REP C3 O3 triple 1.130 0.020
REP C7 C8 double 1.390 0.020
REP H71 C7 single 1.083 0.020
REP C8 C9 single 1.390 0.020
REP H81 C8 single 1.083 0.020
REP C9 C10 double 1.390 0.020
REP H91 C9 single 1.083 0.020
REP C10 C11 single 1.490 0.020
REP C10 C17 single 1.390 0.020
REP C11 C12 single 1.490 0.020
REP C12 C13 single 1.490 0.020
REP C13 C14 double 1.390 0.020
REP C18 C13 single 1.390 0.020
REP C14 C15 single 1.390 0.020
REP H141 C14 single 1.083 0.020
REP C15 C16 double 1.390 0.020
REP H151 C15 single 1.083 0.020
REP H161 C16 single 1.083 0.020
REP C17 C18 double 1.390 0.020
REP H171 C17 single 1.083 0.020
REP H181 C18 single 1.083 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
REP O3 C3 RE 180.000 3.000
REP C3 RE C1 90.000 3.000
REP C3 RE C2 90.000 3.000
REP C3 RE N2 180.000 3.000
REP C3 RE N1 90.000 3.000
REP C1 RE C2 180.000 3.000
REP C1 RE N2 90.000 3.000
REP C2 RE N2 90.000 3.000
REP C1 RE N1 90.000 3.000
REP C2 RE N1 90.000 3.000
REP N2 RE N1 90.000 3.000
REP RE C1 O1 180.000 3.000
REP RE C2 O2 180.000 3.000
REP RE N2 C16 120.000 3.000
REP RE N2 C12 120.000 3.000
REP C16 N2 C12 120.000 3.000
REP N2 C16 H161 120.000 3.000
REP N2 C16 C15 120.000 3.000
REP H161 C16 C15 120.000 3.000
REP C16 C15 H151 120.000 3.000
REP C16 C15 C14 120.000 3.000
REP H151 C15 C14 120.000 3.000
REP C15 C14 H141 120.000 3.000
REP C15 C14 C13 120.000 3.000
REP H141 C14 C13 120.000 3.000
REP C14 C13 C12 120.000 3.000
REP C14 C13 C18 120.000 3.000
REP C12 C13 C18 120.000 3.000
REP C13 C12 C11 120.000 3.000
REP C13 C12 N2 120.000 3.000
REP C11 C12 N2 120.000 3.000
REP C12 C11 N1 120.000 3.000
REP C12 C11 C10 120.000 3.000
REP N1 C11 C10 120.000 3.000
REP C11 N1 RE 120.000 3.000
REP C11 N1 C7 120.000 3.000
REP RE N1 C7 120.000 3.000
REP C13 C18 H181 120.000 3.000
REP C13 C18 C17 120.000 3.000
REP H181 C18 C17 120.000 3.000
REP C18 C17 H171 120.000 3.000
REP C18 C17 C10 120.000 3.000
REP H171 C17 C10 120.000 3.000
REP C17 C10 C9 120.000 3.000
REP C17 C10 C11 120.000 3.000
REP C9 C10 C11 120.000 3.000
REP C10 C9 H91 120.000 3.000
REP C10 C9 C8 120.000 3.000
REP H91 C9 C8 120.000 3.000
REP C9 C8 H81 120.000 3.000
REP C9 C8 C7 120.000 3.000
REP H81 C8 C7 120.000 3.000
REP C8 C7 H71 120.000 3.000
REP C8 C7 N1 120.000 3.000
REP H71 C7 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
REP var_1 O3 C3 RE N2 180.000 20.000 1
REP var_2 C11 N1 RE N2 0.000 20.000 1
REP var_3 O1 C1 RE C3 180.000 20.000 1
REP var_4 O2 C2 RE C3 180.000 20.000 1
REP var_5 C12 N2 RE N1 0.000 20.000 1
REP CONST_1 RE N2 C12 C13 180.000 0.000 0
REP CONST_2 RE N2 C16 C15 180.000 0.000 0
REP CONST_3 N2 C16 C15 C14 0.000 0.000 0
REP CONST_4 C16 C15 C14 C13 0.000 0.000 0
REP CONST_5 C15 C14 C13 C18 180.000 0.000 0
REP CONST_6 C14 C13 C12 C11 180.000 0.000 0
REP CONST_7 C13 C12 C11 N1 180.000 0.000 0
REP CONST_8 C12 C11 N1 RE 0.000 0.000 0
REP CONST_9 C11 N1 C7 C8 0.000 0.000 0
REP CONST_10 C14 C13 C18 C17 180.000 0.000 0
REP CONST_11 C13 C18 C17 C10 0.000 0.000 0
REP CONST_12 C18 C17 C10 C9 180.000 0.000 0
REP CONST_13 C17 C10 C11 C12 0.000 0.000 0
REP CONST_14 C17 C10 C9 C8 180.000 0.000 0
REP CONST_15 C10 C9 C8 C7 0.000 0.000 0
REP CONST_16 C9 C8 C7 N1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
REP chir_01 RE C3 N2 C1 cross4
N1 C2 . . .
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
REP plan-1 N1 0.020
REP plan-1 RE 0.020
REP plan-1 C7 0.020
REP plan-1 C11 0.020
REP plan-1 C8 0.020
REP plan-1 C9 0.020
REP plan-1 H71 0.020
REP plan-1 H81 0.020
REP plan-1 C10 0.020
REP plan-1 H91 0.020
REP plan-1 C17 0.020
REP plan-1 C12 0.020
REP plan-1 C13 0.020
REP plan-1 C18 0.020
REP plan-1 N2 0.020
REP plan-1 C14 0.020
REP plan-1 C15 0.020
REP plan-1 H141 0.020
REP plan-1 C16 0.020
REP plan-1 H151 0.020
REP plan-1 H161 0.020
REP plan-1 H171 0.020
REP plan-1 H181 0.020
# ------------------------------------------------------
|
