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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
78P 78P '(2R)-2-(7-carbamoyl-1H-benzimidazol-' non-polymer 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_78P
#
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
78P O12 O O 0.000 0.000 0.000 0.000
78P C10 C C 0.000 -0.459 1.123 -0.079
78P N11 N NH2 0.000 0.366 2.183 -0.188
78P H112 H H 0.000 1.370 2.049 -0.205
78P H111 H H 0.000 -0.012 3.121 -0.254
78P C5 C CR6 0.000 -1.921 1.326 -0.053
78P C6 C CR16 0.000 -2.453 2.612 -0.142
78P H6 H H 0.000 -1.791 3.464 -0.231
78P C1 C CR16 0.000 -3.822 2.803 -0.117
78P H1 H H 0.000 -4.224 3.806 -0.186
78P C2 C CR16 0.000 -4.682 1.729 -0.006
78P H2 H H 0.000 -5.752 1.893 0.010
78P C3 C CR56 0.000 -4.173 0.432 0.085
78P N7 N NRD5 0.000 -4.750 -0.793 0.201
78P C8 C CR5 0.000 -3.826 -1.706 0.249
78P N9 N NR15 0.000 -2.596 -1.130 0.159
78P H9 H H 0.000 -1.682 -1.627 0.165
78P C4 C CR56 0.000 -2.784 0.228 0.061
78P C13 C CT 0.000 -4.079 -3.187 0.373
78P C18 C CH3 0.000 -3.497 -3.711 1.687
78P H183 H H 0.000 -2.456 -3.516 1.716
78P H182 H H 0.000 -3.969 -3.226 2.502
78P H181 H H 0.000 -3.662 -4.755 1.756
78P N14 N NH1 0.000 -3.469 -3.901 -0.769
78P H141 H H 0.000 -2.606 -3.670 -1.241
78P C15 C CH2 0.000 -4.387 -5.026 -1.081
78P H151 H H 0.000 -4.266 -5.866 -0.394
78P H152 H H 0.000 -4.279 -5.380 -2.109
78P C16 C CH2 0.000 -5.792 -4.400 -0.893
78P H161 H H 0.000 -6.555 -5.145 -0.660
78P H162 H H 0.000 -6.109 -3.813 -1.757
78P C17 C CH2 0.000 -5.594 -3.465 0.322
78P H172 H H 0.000 -5.908 -3.944 1.252
78P H171 H H 0.000 -6.134 -2.525 0.197
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
78P O12 n/a C10 START
78P C10 O12 C5 .
78P N11 C10 H111 .
78P H112 N11 . .
78P H111 N11 . .
78P C5 C10 C6 .
78P C6 C5 C1 .
78P H6 C6 . .
78P C1 C6 C2 .
78P H1 C1 . .
78P C2 C1 C3 .
78P H2 C2 . .
78P C3 C2 N7 .
78P N7 C3 C8 .
78P C8 N7 C13 .
78P N9 C8 C4 .
78P H9 N9 . .
78P C4 N9 . .
78P C13 C8 N14 .
78P C18 C13 H181 .
78P H183 C18 . .
78P H182 C18 . .
78P H181 C18 . .
78P N14 C13 C15 .
78P H141 N14 . .
78P C15 N14 C16 .
78P H151 C15 . .
78P H152 C15 . .
78P C16 C15 C17 .
78P H161 C16 . .
78P H162 C16 . .
78P C17 C16 H171 .
78P H172 C17 . .
78P H171 C17 . END
78P C4 C5 . ADD
78P C4 C3 . ADD
78P C13 C17 . 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
78P C18 C13 single 1.524 0.020
78P C13 C17 single 1.524 0.020
78P N14 C13 single 1.450 0.020
78P C13 C8 single 1.500 0.020
78P C17 C16 single 1.524 0.020
78P C15 N14 single 1.450 0.020
78P C8 N7 double 1.350 0.020
78P N7 C3 single 1.350 0.020
78P N9 C8 single 1.340 0.020
78P C16 C15 single 1.524 0.020
78P C4 N9 single 1.340 0.020
78P C3 C2 double 1.390 0.020
78P C4 C3 single 1.490 0.020
78P C2 C1 single 1.390 0.020
78P C4 C5 double 1.490 0.020
78P C1 C6 double 1.390 0.020
78P C6 C5 single 1.390 0.020
78P C5 C10 single 1.500 0.020
78P N11 C10 single 1.332 0.020
78P C10 O12 double 1.220 0.020
78P H6 C6 single 1.083 0.020
78P H151 C15 single 1.092 0.020
78P H152 C15 single 1.092 0.020
78P H171 C17 single 1.092 0.020
78P H172 C17 single 1.092 0.020
78P H1 C1 single 1.083 0.020
78P H2 C2 single 1.083 0.020
78P H9 N9 single 1.040 0.020
78P H111 N11 single 1.010 0.020
78P H112 N11 single 1.010 0.020
78P H141 N14 single 1.010 0.020
78P H161 C16 single 1.092 0.020
78P H162 C16 single 1.092 0.020
78P H181 C18 single 1.059 0.020
78P H182 C18 single 1.059 0.020
78P H183 C18 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
78P O12 C10 N11 123.000 3.000
78P O12 C10 C5 120.500 3.000
78P N11 C10 C5 120.000 3.000
78P C10 N11 H112 120.000 3.000
78P C10 N11 H111 120.000 3.000
78P H112 N11 H111 120.000 3.000
78P C10 C5 C6 120.000 3.000
78P C10 C5 C4 120.000 3.000
78P C6 C5 C4 120.000 3.000
78P C5 C6 H6 120.000 3.000
78P C5 C6 C1 120.000 3.000
78P H6 C6 C1 120.000 3.000
78P C6 C1 H1 120.000 3.000
78P C6 C1 C2 120.000 3.000
78P H1 C1 C2 120.000 3.000
78P C1 C2 H2 120.000 3.000
78P C1 C2 C3 120.000 3.000
78P H2 C2 C3 120.000 3.000
78P C2 C3 N7 132.000 3.000
78P C2 C3 C4 120.000 3.000
78P N7 C3 C4 108.000 3.000
78P C3 N7 C8 108.000 3.000
78P N7 C8 N9 108.000 3.000
78P N7 C8 C13 108.000 3.000
78P N9 C8 C13 108.000 3.000
78P C8 N9 H9 126.000 3.000
78P C8 N9 C4 108.000 3.000
78P H9 N9 C4 126.000 3.000
78P N9 C4 C5 132.000 3.000
78P N9 C4 C3 108.000 3.000
78P C5 C4 C3 120.000 3.000
78P C8 C13 C18 109.470 3.000
78P C8 C13 N14 109.500 3.000
78P C8 C13 C17 109.470 3.000
78P C18 C13 N14 110.000 3.000
78P C18 C13 C17 111.000 3.000
78P N14 C13 C17 110.000 3.000
78P C13 C18 H183 109.470 3.000
78P C13 C18 H182 109.470 3.000
78P C13 C18 H181 109.470 3.000
78P H183 C18 H182 109.470 3.000
78P H183 C18 H181 109.470 3.000
78P H182 C18 H181 109.470 3.000
78P C13 N14 H141 118.500 3.000
78P C13 N14 C15 120.000 3.000
78P H141 N14 C15 118.500 3.000
78P N14 C15 H151 109.470 3.000
78P N14 C15 H152 109.470 3.000
78P N14 C15 C16 112.000 3.000
78P H151 C15 H152 107.900 3.000
78P H151 C15 C16 109.470 3.000
78P H152 C15 C16 109.470 3.000
78P C15 C16 H161 109.470 3.000
78P C15 C16 H162 109.470 3.000
78P C15 C16 C17 111.000 3.000
78P H161 C16 H162 107.900 3.000
78P H161 C16 C17 109.470 3.000
78P H162 C16 C17 109.470 3.000
78P C16 C17 H172 109.470 3.000
78P C16 C17 H171 109.470 3.000
78P C16 C17 C13 111.000 3.000
78P H172 C17 H171 107.900 3.000
78P H172 C17 C13 109.470 3.000
78P H171 C17 C13 109.470 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
78P CONST_1 O12 C10 N11 H111 180.000 0.000 0
78P var_1 O12 C10 C5 C6 179.971 20.000 1
78P CONST_2 C10 C5 C6 C1 180.000 0.000 0
78P CONST_3 C5 C6 C1 C2 0.000 0.000 0
78P CONST_4 C6 C1 C2 C3 0.000 0.000 0
78P CONST_5 C1 C2 C3 N7 180.000 0.000 0
78P CONST_6 C2 C3 N7 C8 180.000 0.000 0
78P CONST_7 C3 N7 C8 C13 180.000 0.000 0
78P CONST_8 N7 C8 N9 C4 0.000 0.000 0
78P CONST_9 C8 N9 C4 C5 180.000 0.000 0
78P CONST_10 N9 C4 C5 C10 0.000 0.000 0
78P CONST_11 N9 C4 C3 C2 180.000 0.000 0
78P var_2 N7 C8 C13 N14 122.008 20.000 1
78P var_3 C8 C13 C17 C16 120.000 20.000 1
78P var_4 C8 C13 C18 H181 -178.806 20.000 1
78P var_5 C8 C13 N14 C15 -150.000 20.000 1
78P var_6 C13 N14 C15 C16 30.000 20.000 3
78P var_7 N14 C15 C16 C17 -30.000 20.000 3
78P var_8 C15 C16 C17 C13 30.000 20.000 3
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
78P chir_01 C13 C8 C17 N14 negativ
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
78P plan-1 C4 0.020
78P plan-1 C5 0.020
78P plan-1 C3 0.020
78P plan-1 N9 0.020
78P plan-1 C8 0.020
78P plan-1 N7 0.020
78P plan-1 C6 0.020
78P plan-1 C10 0.020
78P plan-1 C1 0.020
78P plan-1 C2 0.020
78P plan-1 H6 0.020
78P plan-1 C13 0.020
78P plan-1 H1 0.020
78P plan-1 H2 0.020
78P plan-1 H9 0.020
78P plan-2 C10 0.020
78P plan-2 C5 0.020
78P plan-2 N11 0.020
78P plan-2 O12 0.020
78P plan-2 H112 0.020
78P plan-2 H111 0.020
78P plan-3 N11 0.020
78P plan-3 C10 0.020
78P plan-3 H111 0.020
78P plan-3 H112 0.020
78P plan-4 N14 0.020
78P plan-4 C13 0.020
78P plan-4 C15 0.020
78P plan-4 H141 0.020
# ------------------------------------------------------
|
