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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
MBC MBC '2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-' non-polymer 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBC
#
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
MBC N25 N N 0.000 0.000 0.000 0.000
MBC HN25 H H 0.000 0.050 -0.857 0.439
MBC C21 C C 0.000 -0.567 0.127 -1.181
MBC N26 N NH2 0.000 -0.601 1.396 -1.748
MBC H262 H H 0.000 -1.028 1.554 -2.662
MBC H261 H H 0.000 -0.199 2.201 -1.264
MBC C18 C CR6 0.000 -1.116 -1.067 -1.804
MBC C19 C CR16 0.000 -1.726 -0.974 -3.057
MBC H19 H H 0.000 -1.780 -0.011 -3.551
MBC C20 C CR16 0.000 -2.267 -2.100 -3.687
MBC H20 H H 0.000 -2.742 -2.034 -4.658
MBC C14 C CR56 0.000 -2.165 -3.311 -3.003
MBC N13 N NR15 0.000 -2.574 -4.583 -3.313
MBC HN13 H H 0.000 -3.068 -4.873 -4.181
MBC C17 C CR16 0.000 -1.026 -2.295 -1.136
MBC H17 H H 0.000 -0.552 -2.363 -0.165
MBC C15 C CR56 0.000 -1.564 -3.436 -1.754
MBC N16 N NRD5 0.000 -1.606 -4.741 -1.319
MBC C7 C CR5 0.000 -2.218 -5.400 -2.278
MBC C3 C CR5 0.000 -2.489 -6.788 -2.261
MBC C2 C CR15 0.000 -2.174 -7.694 -1.270
MBC H2 H H 0.000 -1.665 -7.485 -0.337
MBC O4 O O2 0.000 -3.129 -7.417 -3.286
MBC C5 C CR5 0.000 -3.222 -8.729 -2.946
MBC C1 C CR15 0.000 -2.650 -8.951 -1.715
MBC H1 H H 0.000 -2.577 -9.896 -1.191
MBC C6 C CR6 0.000 -3.874 -9.570 -3.908
MBC C12 C CR16 0.000 -4.363 -9.029 -5.101
MBC H12 H H 0.000 -4.250 -7.970 -5.299
MBC C11 C CR16 0.000 -4.996 -9.846 -6.037
MBC H11 H H 0.000 -5.373 -9.422 -6.960
MBC C10 C CR6 0.000 -5.144 -11.210 -5.784
MBC C22 C C 0.000 -5.804 -12.063 -6.760
MBC N24 N NH2 0.000 -6.002 -13.430 -6.605
MBC H242 H H 0.000 -5.681 -13.917 -5.767
MBC H241 H H 0.000 -6.473 -13.979 -7.326
MBC N23 N N 0.000 -6.247 -11.504 -7.868
MBC HN23 H H 0.000 -6.138 -10.559 -8.027
MBC C9 C CR16 0.000 -4.658 -11.756 -4.597
MBC H9 H H 0.000 -4.772 -12.815 -4.401
MBC C8 C CR16 0.000 -4.025 -10.938 -3.661
MBC H8 H H 0.000 -3.650 -11.364 -2.739
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
MBC N25 n/a C21 START
MBC HN25 N25 . .
MBC C21 N25 C18 .
MBC N26 C21 H261 .
MBC H262 N26 . .
MBC H261 N26 . .
MBC C18 C21 C17 .
MBC C19 C18 C20 .
MBC H19 C19 . .
MBC C20 C19 C14 .
MBC H20 C20 . .
MBC C14 C20 N13 .
MBC N13 C14 HN13 .
MBC HN13 N13 . .
MBC C17 C18 C15 .
MBC H17 C17 . .
MBC C15 C17 N16 .
MBC N16 C15 C7 .
MBC C7 N16 C3 .
MBC C3 C7 O4 .
MBC C2 C3 H2 .
MBC H2 C2 . .
MBC O4 C3 C5 .
MBC C5 O4 C6 .
MBC C1 C5 H1 .
MBC H1 C1 . .
MBC C6 C5 C12 .
MBC C12 C6 C11 .
MBC H12 C12 . .
MBC C11 C12 C10 .
MBC H11 C11 . .
MBC C10 C11 C9 .
MBC C22 C10 N23 .
MBC N24 C22 H241 .
MBC H242 N24 . .
MBC H241 N24 . .
MBC N23 C22 HN23 .
MBC HN23 N23 . .
MBC C9 C10 C8 .
MBC H9 C9 . .
MBC C8 C9 H8 .
MBC H8 C8 . END
MBC C1 C2 . ADD
MBC C6 C8 . ADD
MBC C7 N13 . ADD
MBC C14 C15 . 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
MBC C1 C5 double 1.387 0.020
MBC C1 C2 single 1.380 0.020
MBC H1 C1 single 1.083 0.020
MBC C2 C3 double 1.387 0.020
MBC H2 C2 single 1.083 0.020
MBC O4 C3 single 1.370 0.020
MBC C3 C7 single 1.490 0.020
MBC C5 O4 single 1.370 0.020
MBC C6 C5 single 1.490 0.020
MBC C6 C8 double 1.390 0.020
MBC C12 C6 single 1.390 0.020
MBC C7 N16 double 1.350 0.020
MBC C7 N13 single 1.340 0.020
MBC C8 C9 single 1.390 0.020
MBC H8 C8 single 1.083 0.020
MBC C9 C10 double 1.390 0.020
MBC H9 C9 single 1.083 0.020
MBC C22 C10 single 1.500 0.020
MBC C10 C11 single 1.390 0.020
MBC C11 C12 double 1.390 0.020
MBC H11 C11 single 1.083 0.020
MBC H12 C12 single 1.083 0.020
MBC N13 C14 single 1.340 0.020
MBC HN13 N13 single 1.040 0.020
MBC C14 C15 double 1.490 0.020
MBC C14 C20 single 1.390 0.020
MBC N16 C15 single 1.350 0.020
MBC C15 C17 single 1.390 0.020
MBC C17 C18 double 1.390 0.020
MBC H17 C17 single 1.083 0.020
MBC C19 C18 single 1.390 0.020
MBC C18 C21 single 1.500 0.020
MBC C20 C19 double 1.390 0.020
MBC H19 C19 single 1.083 0.020
MBC H20 C20 single 1.083 0.020
MBC N26 C21 single 1.332 0.020
MBC C21 N25 double 1.260 0.020
MBC N24 C22 single 1.332 0.020
MBC N23 C22 double 1.260 0.020
MBC HN23 N23 single 0.954 0.020
MBC H241 N24 single 1.010 0.020
MBC H242 N24 single 1.010 0.020
MBC HN25 N25 single 0.954 0.020
MBC H261 N26 single 1.010 0.020
MBC H262 N26 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
MBC HN25 N25 C21 120.000 3.000
MBC N25 C21 N26 120.000 3.000
MBC N25 C21 C18 120.000 3.000
MBC N26 C21 C18 120.000 3.000
MBC C21 N26 H262 120.000 3.000
MBC C21 N26 H261 120.000 3.000
MBC H262 N26 H261 120.000 3.000
MBC C21 C18 C19 120.000 3.000
MBC C21 C18 C17 120.000 3.000
MBC C19 C18 C17 120.000 3.000
MBC C18 C19 H19 120.000 3.000
MBC C18 C19 C20 120.000 3.000
MBC H19 C19 C20 120.000 3.000
MBC C19 C20 H20 120.000 3.000
MBC C19 C20 C14 120.000 3.000
MBC H20 C20 C14 120.000 3.000
MBC C20 C14 N13 132.000 3.000
MBC C20 C14 C15 120.000 3.000
MBC N13 C14 C15 108.000 3.000
MBC C14 N13 HN13 126.000 3.000
MBC C14 N13 C7 108.000 3.000
MBC HN13 N13 C7 126.000 3.000
MBC C18 C17 H17 120.000 3.000
MBC C18 C17 C15 120.000 3.000
MBC H17 C17 C15 120.000 3.000
MBC C17 C15 N16 132.000 3.000
MBC C17 C15 C14 120.000 3.000
MBC N16 C15 C14 108.000 3.000
MBC C15 N16 C7 108.000 3.000
MBC N16 C7 C3 108.000 3.000
MBC N16 C7 N13 108.000 3.000
MBC C3 C7 N13 108.000 3.000
MBC C7 C3 C2 108.000 3.000
MBC C7 C3 O4 108.000 3.000
MBC C2 C3 O4 108.000 3.000
MBC C3 C2 H2 126.000 3.000
MBC C3 C2 C1 108.000 3.000
MBC H2 C2 C1 126.000 3.000
MBC C3 O4 C5 108.000 3.000
MBC O4 C5 C1 108.000 3.000
MBC O4 C5 C6 126.000 3.000
MBC C1 C5 C6 126.000 3.000
MBC C5 C1 H1 126.000 3.000
MBC C5 C1 C2 108.000 3.000
MBC H1 C1 C2 126.000 3.000
MBC C5 C6 C12 120.000 3.000
MBC C5 C6 C8 120.000 3.000
MBC C12 C6 C8 120.000 3.000
MBC C6 C12 H12 120.000 3.000
MBC C6 C12 C11 120.000 3.000
MBC H12 C12 C11 120.000 3.000
MBC C12 C11 H11 120.000 3.000
MBC C12 C11 C10 120.000 3.000
MBC H11 C11 C10 120.000 3.000
MBC C11 C10 C22 120.000 3.000
MBC C11 C10 C9 120.000 3.000
MBC C22 C10 C9 120.000 3.000
MBC C10 C22 N24 120.000 3.000
MBC C10 C22 N23 120.000 3.000
MBC N24 C22 N23 120.000 3.000
MBC C22 N24 H242 120.000 3.000
MBC C22 N24 H241 120.000 3.000
MBC H242 N24 H241 120.000 3.000
MBC C22 N23 HN23 120.000 3.000
MBC C10 C9 H9 120.000 3.000
MBC C10 C9 C8 120.000 3.000
MBC H9 C9 C8 120.000 3.000
MBC C9 C8 H8 120.000 3.000
MBC C9 C8 C6 120.000 3.000
MBC H8 C8 C6 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
MBC CONST_1 HN25 N25 C21 C18 0.000 0.000 0
MBC CONST_2 N25 C21 N26 H261 0.000 0.000 0
MBC var_1 N25 C21 C18 C17 0.071 20.000 1
MBC CONST_3 C21 C18 C19 C20 180.000 0.000 0
MBC CONST_4 C18 C19 C20 C14 0.000 0.000 0
MBC CONST_5 C19 C20 C14 N13 180.000 0.000 0
MBC CONST_6 C20 C14 C15 C17 0.000 0.000 0
MBC CONST_7 C20 C14 N13 C7 180.000 0.000 0
MBC CONST_8 C21 C18 C17 C15 180.000 0.000 0
MBC CONST_9 C18 C17 C15 N16 180.000 0.000 0
MBC CONST_10 C17 C15 N16 C7 180.000 0.000 0
MBC CONST_11 C15 N16 C7 C3 180.000 0.000 0
MBC CONST_12 N16 C7 N13 C14 0.000 0.000 0
MBC CONST_13 N16 C7 C3 O4 180.000 0.000 0
MBC CONST_14 C7 C3 C2 C1 180.000 0.000 0
MBC CONST_15 C7 C3 O4 C5 180.000 0.000 0
MBC CONST_16 C3 O4 C5 C6 180.000 0.000 0
MBC CONST_17 O4 C5 C1 C2 0.000 0.000 0
MBC CONST_18 C5 C1 C2 C3 0.000 0.000 0
MBC var_2 O4 C5 C6 C12 0.058 20.000 1
MBC CONST_19 C5 C6 C8 C9 180.000 0.000 0
MBC CONST_20 C5 C6 C12 C11 180.000 0.000 0
MBC CONST_21 C6 C12 C11 C10 0.000 0.000 0
MBC CONST_22 C12 C11 C10 C9 0.000 0.000 0
MBC var_3 C11 C10 C22 N23 -0.026 20.000 1
MBC CONST_23 C10 C22 N24 H241 180.000 0.000 0
MBC CONST_24 C10 C22 N23 HN23 0.000 0.000 0
MBC CONST_25 C11 C10 C9 C8 0.000 0.000 0
MBC CONST_26 C10 C9 C8 C6 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
MBC plan-1 C1 0.020
MBC plan-1 C2 0.020
MBC plan-1 C5 0.020
MBC plan-1 H1 0.020
MBC plan-1 C3 0.020
MBC plan-1 O4 0.020
MBC plan-1 H2 0.020
MBC plan-1 C7 0.020
MBC plan-1 C6 0.020
MBC plan-2 C6 0.020
MBC plan-2 C5 0.020
MBC plan-2 C8 0.020
MBC plan-2 C12 0.020
MBC plan-2 C9 0.020
MBC plan-2 C10 0.020
MBC plan-2 C11 0.020
MBC plan-2 H8 0.020
MBC plan-2 H9 0.020
MBC plan-2 C22 0.020
MBC plan-2 H11 0.020
MBC plan-2 H12 0.020
MBC plan-3 C7 0.020
MBC plan-3 C3 0.020
MBC plan-3 N13 0.020
MBC plan-3 N16 0.020
MBC plan-3 C14 0.020
MBC plan-3 HN13 0.020
MBC plan-3 C15 0.020
MBC plan-3 C20 0.020
MBC plan-3 C17 0.020
MBC plan-3 C18 0.020
MBC plan-3 C19 0.020
MBC plan-3 H17 0.020
MBC plan-3 C21 0.020
MBC plan-3 H19 0.020
MBC plan-3 H20 0.020
MBC plan-4 C21 0.020
MBC plan-4 C18 0.020
MBC plan-4 N25 0.020
MBC plan-4 N26 0.020
MBC plan-4 HN25 0.020
MBC plan-4 H262 0.020
MBC plan-4 H261 0.020
MBC plan-5 C22 0.020
MBC plan-5 C10 0.020
MBC plan-5 N23 0.020
MBC plan-5 N24 0.020
MBC plan-5 HN23 0.020
MBC plan-5 H242 0.020
MBC plan-5 H241 0.020
MBC plan-6 N24 0.020
MBC plan-6 C22 0.020
MBC plan-6 H241 0.020
MBC plan-6 H242 0.020
MBC plan-7 N26 0.020
MBC plan-7 C21 0.020
MBC plan-7 H261 0.020
MBC plan-7 H262 0.020
# ------------------------------------------------------
|
