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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
R11 R11 '4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZ' non-polymer 57 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R11
#
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
R11 N1 N N 0.000 0.000 0.000 0.000
R11 HN1 H H 0.000 0.948 -0.083 0.140
R11 C1 C C 0.000 -0.623 -0.781 -0.838
R11 N2 N NH2 0.000 0.076 -1.739 -1.537
R11 HN22 H H 0.000 -0.399 -2.356 -2.195
R11 HN21 H H 0.000 1.080 -1.850 -1.409
R11 C2 C CR6 0.000 -2.082 -0.636 -1.038
R11 C7 C CR16 0.000 -2.750 -1.470 -1.934
R11 HC7 H H 0.000 -2.201 -2.222 -2.487
R11 C6 C CR16 0.000 -4.109 -1.337 -2.115
R11 HC6 H H 0.000 -4.629 -1.990 -2.805
R11 C5 C CR6 0.000 -4.814 -0.365 -1.414
R11 C4 C CR16 0.000 -4.149 0.469 -0.520
R11 HC4 H H 0.000 -4.700 1.223 0.028
R11 C3 C CR16 0.000 -2.791 0.336 -0.331
R11 HC3 H H 0.000 -2.275 0.984 0.366
R11 N N NH1 0.000 -6.186 -0.228 -1.602
R11 HN H H 0.000 -6.699 0.476 -1.089
R11 C C CH2 0.000 -6.887 -1.103 -2.544
R11 H1C H H 0.000 -6.764 -2.143 -2.233
R11 H2C H H 0.000 -6.467 -0.971 -3.543
R11 C8 C CR5 0.000 -8.352 -0.753 -2.562
R11 N9 N NR5 0.000 -8.924 0.160 -3.391
R11 C14 C CH3 0.000 -8.236 0.962 -4.406
R11 H143 H H 0.000 -8.741 1.884 -4.523
R11 H142 H H 0.000 -7.241 1.138 -4.096
R11 H141 H H 0.000 -8.236 0.438 -5.324
R11 C3A C CR56 0.000 -10.271 0.196 -3.096
R11 C10 C CR16 0.000 -11.353 0.908 -3.597
R11 H10C H H 0.000 -11.209 1.624 -4.396
R11 C11 C CR16 0.000 -12.610 0.698 -3.072
R11 H11C H H 0.000 -13.454 1.256 -3.460
R11 C12 C CR6 0.000 -12.802 -0.221 -2.052
R11 C13 C CR16 0.000 -11.751 -0.935 -1.550
R11 H13C H H 0.000 -11.912 -1.651 -0.754
R11 C7A C CR56 0.000 -10.468 -0.740 -2.066
R11 N3 N NRD5 0.000 -9.254 -1.280 -1.787
R11 C9 C CH2 0.000 -14.184 -0.436 -1.491
R11 HC91 H H 0.000 -14.278 -1.466 -1.138
R11 HC92 H H 0.000 -14.926 -0.251 -2.270
R11 N4 N NR5 0.000 -14.406 0.486 -0.374
R11 C18 C CR56 0.000 -14.132 0.239 0.956
R11 C22 C CR16 0.000 -13.594 -0.836 1.648
R11 H22C H H 0.000 -13.298 -1.732 1.117
R11 C21 C CR16 0.000 -13.439 -0.758 3.017
R11 H21C H H 0.000 -13.024 -1.598 3.560
R11 C20 C CR16 0.000 -13.811 0.389 3.703
R11 H20C H H 0.000 -13.682 0.437 4.777
R11 C19 C CR16 0.000 -14.337 1.459 3.036
R11 H19C H H 0.000 -14.626 2.349 3.581
R11 C17 C CR56 0.000 -14.503 1.403 1.650
R11 N16 N NRD5 0.000 -14.984 2.276 0.729
R11 C15 C CR5 0.000 -14.927 1.739 -0.454
R11 C23 C CH3 0.000 -15.373 2.409 -1.729
R11 H233 H H 0.000 -15.244 3.456 -1.642
R11 H232 H H 0.000 -14.794 2.048 -2.539
R11 H231 H H 0.000 -16.396 2.193 -1.902
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
R11 N1 n/a C1 START
R11 HN1 N1 . .
R11 C1 N1 C2 .
R11 N2 C1 HN21 .
R11 HN22 N2 . .
R11 HN21 N2 . .
R11 C2 C1 C7 .
R11 C7 C2 C6 .
R11 HC7 C7 . .
R11 C6 C7 C5 .
R11 HC6 C6 . .
R11 C5 C6 N .
R11 C4 C5 C3 .
R11 HC4 C4 . .
R11 C3 C4 HC3 .
R11 HC3 C3 . .
R11 N C5 C .
R11 HN N . .
R11 C N C8 .
R11 H1C C . .
R11 H2C C . .
R11 C8 C N9 .
R11 N9 C8 C3A .
R11 C14 N9 H141 .
R11 H143 C14 . .
R11 H142 C14 . .
R11 H141 C14 . .
R11 C3A N9 C10 .
R11 C10 C3A C11 .
R11 H10C C10 . .
R11 C11 C10 C12 .
R11 H11C C11 . .
R11 C12 C11 C9 .
R11 C13 C12 C7A .
R11 H13C C13 . .
R11 C7A C13 N3 .
R11 N3 C7A . .
R11 C9 C12 N4 .
R11 HC91 C9 . .
R11 HC92 C9 . .
R11 N4 C9 C18 .
R11 C18 N4 C22 .
R11 C22 C18 C21 .
R11 H22C C22 . .
R11 C21 C22 C20 .
R11 H21C C21 . .
R11 C20 C21 C19 .
R11 H20C C20 . .
R11 C19 C20 C17 .
R11 H19C C19 . .
R11 C17 C19 N16 .
R11 N16 C17 C15 .
R11 C15 N16 C23 .
R11 C23 C15 H231 .
R11 H233 C23 . .
R11 H232 C23 . .
R11 H231 C23 . END
R11 C2 C3 . ADD
R11 N3 C8 . ADD
R11 C3A C7A . ADD
R11 N4 C15 . ADD
R11 C17 C18 . 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
R11 C1 N1 double 1.260 0.020
R11 HN1 N1 single 0.954 0.020
R11 N2 C1 single 1.332 0.020
R11 HN21 N2 single 1.010 0.020
R11 HN22 N2 single 1.010 0.020
R11 C2 C1 single 1.500 0.020
R11 C2 C3 double 1.390 0.020
R11 C7 C2 single 1.390 0.020
R11 C3 C4 single 1.390 0.020
R11 HC3 C3 single 1.083 0.020
R11 C4 C5 double 1.390 0.020
R11 HC4 C4 single 1.083 0.020
R11 C5 C6 single 1.390 0.020
R11 N C5 single 1.350 0.020
R11 C6 C7 double 1.390 0.020
R11 HC6 C6 single 1.083 0.020
R11 HC7 C7 single 1.083 0.020
R11 C N single 1.450 0.020
R11 HN N single 1.010 0.020
R11 C8 C single 1.510 0.020
R11 H1C C single 1.092 0.020
R11 H2C C single 1.092 0.020
R11 N3 C8 double 1.350 0.020
R11 N3 C7A single 1.350 0.020
R11 N9 C8 single 1.337 0.020
R11 C3A N9 single 1.337 0.020
R11 C14 N9 single 1.485 0.020
R11 C3A C7A double 1.490 0.020
R11 C10 C3A single 1.390 0.020
R11 C7A C13 single 1.390 0.020
R11 C11 C10 double 1.390 0.020
R11 H10C C10 single 1.083 0.020
R11 C12 C11 single 1.390 0.020
R11 H11C C11 single 1.083 0.020
R11 C13 C12 double 1.390 0.020
R11 C9 C12 single 1.511 0.020
R11 H13C C13 single 1.083 0.020
R11 H141 C14 single 1.059 0.020
R11 H142 C14 single 1.059 0.020
R11 H143 C14 single 1.059 0.020
R11 N4 C9 single 1.462 0.020
R11 HC91 C9 single 1.092 0.020
R11 HC92 C9 single 1.092 0.020
R11 N4 C15 single 1.337 0.020
R11 C18 N4 single 1.337 0.020
R11 C15 N16 double 1.350 0.020
R11 C23 C15 single 1.506 0.020
R11 N16 C17 single 1.350 0.020
R11 C17 C18 double 1.490 0.020
R11 C17 C19 single 1.390 0.020
R11 C22 C18 single 1.390 0.020
R11 C19 C20 double 1.390 0.020
R11 H19C C19 single 1.083 0.020
R11 C20 C21 single 1.390 0.020
R11 H20C C20 single 1.083 0.020
R11 C21 C22 double 1.390 0.020
R11 H21C C21 single 1.083 0.020
R11 H22C C22 single 1.083 0.020
R11 H231 C23 single 1.059 0.020
R11 H232 C23 single 1.059 0.020
R11 H233 C23 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
R11 HN1 N1 C1 120.000 3.000
R11 N1 C1 N2 120.000 3.000
R11 N1 C1 C2 120.000 3.000
R11 N2 C1 C2 120.000 3.000
R11 C1 N2 HN22 120.000 3.000
R11 C1 N2 HN21 120.000 3.000
R11 HN22 N2 HN21 120.000 3.000
R11 C1 C2 C7 120.000 3.000
R11 C1 C2 C3 120.000 3.000
R11 C7 C2 C3 120.000 3.000
R11 C2 C7 HC7 120.000 3.000
R11 C2 C7 C6 120.000 3.000
R11 HC7 C7 C6 120.000 3.000
R11 C7 C6 HC6 120.000 3.000
R11 C7 C6 C5 120.000 3.000
R11 HC6 C6 C5 120.000 3.000
R11 C6 C5 C4 120.000 3.000
R11 C6 C5 N 120.000 3.000
R11 C4 C5 N 120.000 3.000
R11 C5 C4 HC4 120.000 3.000
R11 C5 C4 C3 120.000 3.000
R11 HC4 C4 C3 120.000 3.000
R11 C4 C3 HC3 120.000 3.000
R11 C4 C3 C2 120.000 3.000
R11 HC3 C3 C2 120.000 3.000
R11 C5 N HN 120.000 3.000
R11 C5 N C 120.000 3.000
R11 HN N C 118.500 3.000
R11 N C H1C 109.470 3.000
R11 N C H2C 109.470 3.000
R11 N C C8 109.500 3.000
R11 H1C C H2C 107.900 3.000
R11 H1C C C8 109.470 3.000
R11 H2C C C8 109.470 3.000
R11 C C8 N9 126.000 3.000
R11 C C8 N3 126.000 3.000
R11 N9 C8 N3 108.000 3.000
R11 C8 N9 C14 126.000 3.000
R11 C8 N9 C3A 108.000 3.000
R11 C14 N9 C3A 126.000 3.000
R11 N9 C14 H143 109.470 3.000
R11 N9 C14 H142 109.470 3.000
R11 N9 C14 H141 109.470 3.000
R11 H143 C14 H142 109.470 3.000
R11 H143 C14 H141 109.470 3.000
R11 H142 C14 H141 109.470 3.000
R11 N9 C3A C10 132.000 3.000
R11 N9 C3A C7A 108.000 3.000
R11 C10 C3A C7A 120.000 3.000
R11 C3A C10 H10C 120.000 3.000
R11 C3A C10 C11 120.000 3.000
R11 H10C C10 C11 120.000 3.000
R11 C10 C11 H11C 120.000 3.000
R11 C10 C11 C12 120.000 3.000
R11 H11C C11 C12 120.000 3.000
R11 C11 C12 C13 120.000 3.000
R11 C11 C12 C9 120.000 3.000
R11 C13 C12 C9 120.000 3.000
R11 C12 C13 H13C 120.000 3.000
R11 C12 C13 C7A 120.000 3.000
R11 H13C C13 C7A 120.000 3.000
R11 C13 C7A N3 132.000 3.000
R11 C13 C7A C3A 120.000 3.000
R11 N3 C7A C3A 108.000 3.000
R11 C7A N3 C8 108.000 3.000
R11 C12 C9 HC91 109.470 3.000
R11 C12 C9 HC92 109.470 3.000
R11 C12 C9 N4 109.500 3.000
R11 HC91 C9 HC92 107.900 3.000
R11 HC91 C9 N4 109.500 3.000
R11 HC92 C9 N4 109.500 3.000
R11 C9 N4 C18 126.000 3.000
R11 C9 N4 C15 126.000 3.000
R11 C18 N4 C15 108.000 3.000
R11 N4 C18 C22 132.000 3.000
R11 N4 C18 C17 108.000 3.000
R11 C22 C18 C17 120.000 3.000
R11 C18 C22 H22C 120.000 3.000
R11 C18 C22 C21 120.000 3.000
R11 H22C C22 C21 120.000 3.000
R11 C22 C21 H21C 120.000 3.000
R11 C22 C21 C20 120.000 3.000
R11 H21C C21 C20 120.000 3.000
R11 C21 C20 H20C 120.000 3.000
R11 C21 C20 C19 120.000 3.000
R11 H20C C20 C19 120.000 3.000
R11 C20 C19 H19C 120.000 3.000
R11 C20 C19 C17 120.000 3.000
R11 H19C C19 C17 120.000 3.000
R11 C19 C17 N16 132.000 3.000
R11 C19 C17 C18 120.000 3.000
R11 N16 C17 C18 108.000 3.000
R11 C17 N16 C15 108.000 3.000
R11 N16 C15 C23 126.000 3.000
R11 N16 C15 N4 108.000 3.000
R11 C23 C15 N4 126.000 3.000
R11 C15 C23 H233 109.470 3.000
R11 C15 C23 H232 109.470 3.000
R11 C15 C23 H231 109.470 3.000
R11 H233 C23 H232 109.470 3.000
R11 H233 C23 H231 109.470 3.000
R11 H232 C23 H231 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
R11 CONST_1 HN1 N1 C1 C2 180.000 0.000 0
R11 CONST_2 N1 C1 N2 HN21 0.000 0.000 0
R11 var_1 N1 C1 C2 C7 -179.975 20.000 1
R11 CONST_3 C1 C2 C3 C4 180.000 0.000 0
R11 CONST_4 C1 C2 C7 C6 180.000 0.000 0
R11 CONST_5 C2 C7 C6 C5 0.000 0.000 0
R11 CONST_6 C7 C6 C5 N 180.000 0.000 0
R11 CONST_7 C6 C5 C4 C3 0.000 0.000 0
R11 CONST_8 C5 C4 C3 C2 0.000 0.000 0
R11 var_2 C6 C5 N C -0.294 20.000 1
R11 var_3 C5 N C C8 179.993 20.000 3
R11 var_4 N C C8 N9 90.038 20.000 2
R11 CONST_9 C C8 N9 C3A 180.000 0.000 0
R11 var_5 C8 N9 C14 H141 90.053 20.000 1
R11 CONST_10 C8 N9 C3A C10 180.000 0.000 0
R11 CONST_11 N9 C3A C7A C13 180.000 0.000 0
R11 CONST_12 N9 C3A C10 C11 180.000 0.000 0
R11 CONST_13 C3A C10 C11 C12 0.000 0.000 0
R11 CONST_14 C10 C11 C12 C9 180.000 0.000 0
R11 CONST_15 C11 C12 C13 C7A 0.000 0.000 0
R11 CONST_16 C12 C13 C7A N3 180.000 0.000 0
R11 CONST_17 C13 C7A N3 C8 180.000 0.000 0
R11 CONST_18 C7A N3 C8 C 180.000 0.000 0
R11 var_6 C11 C12 C9 N4 -89.983 20.000 2
R11 var_7 C12 C9 N4 C18 -90.356 20.000 1
R11 CONST_19 C9 N4 C15 N16 180.000 0.000 0
R11 CONST_20 C9 N4 C18 C22 0.000 0.000 0
R11 CONST_21 N4 C18 C22 C21 180.000 0.000 0
R11 CONST_22 C18 C22 C21 C20 0.000 0.000 0
R11 CONST_23 C22 C21 C20 C19 0.000 0.000 0
R11 CONST_24 C21 C20 C19 C17 0.000 0.000 0
R11 CONST_25 C20 C19 C17 N16 180.000 0.000 0
R11 CONST_26 C19 C17 C18 N4 180.000 0.000 0
R11 CONST_27 C19 C17 N16 C15 180.000 0.000 0
R11 CONST_28 C17 N16 C15 C23 180.000 0.000 0
R11 var_8 N16 C15 C23 H231 -89.963 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
R11 plan-1 N1 0.020
R11 plan-1 C1 0.020
R11 plan-1 HN1 0.020
R11 plan-1 N2 0.020
R11 plan-1 C2 0.020
R11 plan-1 HN22 0.020
R11 plan-1 HN21 0.020
R11 plan-2 N2 0.020
R11 plan-2 C1 0.020
R11 plan-2 HN21 0.020
R11 plan-2 HN22 0.020
R11 plan-3 C2 0.020
R11 plan-3 C1 0.020
R11 plan-3 C3 0.020
R11 plan-3 C7 0.020
R11 plan-3 C4 0.020
R11 plan-3 C5 0.020
R11 plan-3 C6 0.020
R11 plan-3 HC3 0.020
R11 plan-3 HC4 0.020
R11 plan-3 N 0.020
R11 plan-3 HC6 0.020
R11 plan-3 HC7 0.020
R11 plan-3 HN 0.020
R11 plan-4 N 0.020
R11 plan-4 C5 0.020
R11 plan-4 C 0.020
R11 plan-4 HN 0.020
R11 plan-5 N3 0.020
R11 plan-5 C8 0.020
R11 plan-5 C7A 0.020
R11 plan-5 N9 0.020
R11 plan-5 C 0.020
R11 plan-5 C3A 0.020
R11 plan-5 C14 0.020
R11 plan-5 C10 0.020
R11 plan-5 C11 0.020
R11 plan-5 C12 0.020
R11 plan-5 C13 0.020
R11 plan-5 H10C 0.020
R11 plan-5 H11C 0.020
R11 plan-5 C9 0.020
R11 plan-5 H13C 0.020
R11 plan-6 N4 0.020
R11 plan-6 C9 0.020
R11 plan-6 C15 0.020
R11 plan-6 C18 0.020
R11 plan-6 N16 0.020
R11 plan-6 C23 0.020
R11 plan-6 C17 0.020
R11 plan-6 C19 0.020
R11 plan-6 C20 0.020
R11 plan-6 C21 0.020
R11 plan-6 C22 0.020
R11 plan-6 H19C 0.020
R11 plan-6 H20C 0.020
R11 plan-6 H21C 0.020
R11 plan-6 H22C 0.020
# ------------------------------------------------------
|
