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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
CMB CMB '1-(3-carbamimidoylbenzyl)-N-(3,5-dic' non-polymer 54 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMB
#
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
CMB O45 O O 0.000 0.000 0.000 0.000
CMB C11 C C 0.000 -0.836 0.580 -0.666
CMB N12 N NH1 0.000 -0.606 0.824 -1.972
CMB H12 H H 0.000 -1.265 1.370 -2.508
CMB C13 C CH2 0.000 0.600 0.296 -2.614
CMB H131 H H 0.000 0.603 -0.793 -2.544
CMB H132 H H 0.000 1.484 0.694 -2.110
CMB C14 C CR6 0.000 0.619 0.709 -4.063
CMB C30 C CR16 0.000 0.041 -0.104 -5.020
CMB H30 H H 0.000 -0.422 -1.038 -4.728
CMB C29 C CR6 0.000 0.053 0.277 -6.350
CMB CL2 CL CL 0.000 -0.680 -0.741 -7.551
CMB C28 C CR16 0.000 0.653 1.466 -6.724
CMB H28 H H 0.000 0.665 1.763 -7.766
CMB C27 C CR6 0.000 1.236 2.277 -5.767
CMB CL1 CL CL 0.000 1.989 3.769 -6.234
CMB C26 C CR16 0.000 1.219 1.898 -4.437
CMB H26 H H 0.000 1.675 2.532 -3.687
CMB C8 C CR5 0.000 -2.098 1.013 -0.049
CMB C9 C CR15 0.000 -3.142 1.584 -0.705
CMB HC9 H H 0.000 -3.189 1.798 -1.766
CMB C4 C CR56 0.000 -4.157 1.849 0.246
CMB C5 C CR6 0.000 -5.434 2.417 0.156
CMB C10 C CH3 0.000 -5.961 2.887 -1.175
CMB H103 H H 0.000 -6.625 3.698 -1.026
CMB H102 H H 0.000 -5.152 3.201 -1.784
CMB H101 H H 0.000 -6.474 2.093 -1.653
CMB C6 C CR16 0.000 -6.200 2.544 1.279
CMB HC6 H H 0.000 -7.188 2.983 1.207
CMB C1 C CR16 0.000 -5.726 2.115 2.511
CMB HC1 H H 0.000 -6.347 2.224 3.392
CMB N7 N NR5 0.000 -2.412 0.905 1.293
CMB C3 C CR56 0.000 -3.673 1.414 1.495
CMB C2 C CR16 0.000 -4.473 1.554 2.625
CMB HC2 H H 0.000 -4.113 1.222 3.591
CMB C17 C CH2 0.000 -1.543 0.341 2.329
CMB H171 H H 0.000 -1.678 0.899 3.259
CMB H172 H H 0.000 -0.502 0.416 2.010
CMB C18 C CR6 0.000 -1.900 -1.105 2.552
CMB C25 C CR16 0.000 -2.773 -1.450 3.564
CMB H251 H H 0.000 -3.199 -0.683 4.200
CMB C24 C CR6 0.000 -3.107 -2.789 3.766
CMB C31 C C 0.000 -4.047 -3.166 4.847
CMB N53 N NH2 0.000 -4.371 -4.491 5.047
CMB H532 H H 0.000 -5.016 -4.765 5.786
CMB H531 H H 0.000 -3.971 -5.221 4.460
CMB N32 N N 0.000 -4.569 -2.246 5.607
CMB H32 H H 0.000 -5.180 -2.478 6.312
CMB C23 C CR16 0.000 -2.547 -3.773 2.951
CMB H23 H H 0.000 -2.798 -4.814 3.106
CMB C22 C CR16 0.000 -1.672 -3.416 1.945
CMB H22 H H 0.000 -1.237 -4.178 1.311
CMB C21 C CR16 0.000 -1.349 -2.085 1.747
CMB H21 H H 0.000 -0.661 -1.809 0.956
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
CMB O45 n/a C11 START
CMB C11 O45 C8 .
CMB N12 C11 C13 .
CMB H12 N12 . .
CMB C13 N12 C14 .
CMB H131 C13 . .
CMB H132 C13 . .
CMB C14 C13 C30 .
CMB C30 C14 C29 .
CMB H30 C30 . .
CMB C29 C30 C28 .
CMB CL2 C29 . .
CMB C28 C29 C27 .
CMB H28 C28 . .
CMB C27 C28 C26 .
CMB CL1 C27 . .
CMB C26 C27 H26 .
CMB H26 C26 . .
CMB C8 C11 N7 .
CMB C9 C8 C4 .
CMB HC9 C9 . .
CMB C4 C9 C5 .
CMB C5 C4 C6 .
CMB C10 C5 H101 .
CMB H103 C10 . .
CMB H102 C10 . .
CMB H101 C10 . .
CMB C6 C5 C1 .
CMB HC6 C6 . .
CMB C1 C6 HC1 .
CMB HC1 C1 . .
CMB N7 C8 C17 .
CMB C3 N7 C2 .
CMB C2 C3 HC2 .
CMB HC2 C2 . .
CMB C17 N7 C18 .
CMB H171 C17 . .
CMB H172 C17 . .
CMB C18 C17 C25 .
CMB C25 C18 C24 .
CMB H251 C25 . .
CMB C24 C25 C23 .
CMB C31 C24 N32 .
CMB N53 C31 H531 .
CMB H532 N53 . .
CMB H531 N53 . .
CMB N32 C31 H32 .
CMB H32 N32 . .
CMB C23 C24 C22 .
CMB H23 C23 . .
CMB C22 C23 C21 .
CMB H22 C22 . .
CMB C21 C22 H21 .
CMB H21 C21 . END
CMB C1 C2 . ADD
CMB C3 C4 . ADD
CMB C14 C26 . ADD
CMB C18 C21 . 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
CMB C1 C2 double 1.390 0.020
CMB C1 C6 single 1.390 0.020
CMB HC1 C1 single 1.083 0.020
CMB C2 C3 single 1.390 0.020
CMB C3 C4 double 1.490 0.020
CMB C3 N7 single 1.337 0.020
CMB C5 C4 single 1.490 0.020
CMB C4 C9 single 1.440 0.020
CMB C6 C5 double 1.390 0.020
CMB C10 C5 single 1.506 0.020
CMB HC6 C6 single 1.083 0.020
CMB N7 C8 single 1.337 0.020
CMB C17 N7 single 1.462 0.020
CMB C9 C8 double 1.387 0.020
CMB C8 C11 single 1.490 0.020
CMB HC9 C9 single 1.083 0.020
CMB H101 C10 single 1.059 0.020
CMB H102 C10 single 1.059 0.020
CMB H103 C10 single 1.059 0.020
CMB N12 C11 single 1.330 0.020
CMB C11 O45 double 1.220 0.020
CMB C13 N12 single 1.450 0.020
CMB H12 N12 single 1.010 0.020
CMB C14 C13 single 1.511 0.020
CMB H131 C13 single 1.092 0.020
CMB H132 C13 single 1.092 0.020
CMB C14 C26 single 1.390 0.020
CMB C30 C14 double 1.390 0.020
CMB C18 C17 single 1.511 0.020
CMB H171 C17 single 1.092 0.020
CMB H172 C17 single 1.092 0.020
CMB C18 C21 double 1.390 0.020
CMB C25 C18 single 1.390 0.020
CMB C21 C22 single 1.390 0.020
CMB H21 C21 single 1.083 0.020
CMB C22 C23 double 1.390 0.020
CMB H22 C22 single 1.083 0.020
CMB C23 C24 single 1.390 0.020
CMB H23 C23 single 1.083 0.020
CMB C24 C25 double 1.390 0.020
CMB C31 C24 single 1.500 0.020
CMB H251 C25 single 1.083 0.020
CMB C26 C27 double 1.390 0.020
CMB H26 C26 single 1.083 0.020
CMB C27 C28 single 1.390 0.020
CMB CL1 C27 single 1.795 0.020
CMB C28 C29 double 1.390 0.020
CMB H28 C28 single 1.083 0.020
CMB C29 C30 single 1.390 0.020
CMB CL2 C29 single 1.795 0.020
CMB H30 C30 single 1.083 0.020
CMB N32 C31 double 1.260 0.020
CMB N53 C31 single 1.332 0.020
CMB H32 N32 single 0.954 0.020
CMB H531 N53 single 1.010 0.020
CMB H532 N53 single 1.010 0.020
CMB HC2 C2 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
CMB O45 C11 N12 123.000 3.000
CMB O45 C11 C8 120.500 3.000
CMB N12 C11 C8 120.000 3.000
CMB C11 N12 H12 120.000 3.000
CMB C11 N12 C13 121.500 3.000
CMB H12 N12 C13 118.500 3.000
CMB N12 C13 H131 109.470 3.000
CMB N12 C13 H132 109.470 3.000
CMB N12 C13 C14 109.500 3.000
CMB H131 C13 H132 107.900 3.000
CMB H131 C13 C14 109.470 3.000
CMB H132 C13 C14 109.470 3.000
CMB C13 C14 C30 120.000 3.000
CMB C13 C14 C26 120.000 3.000
CMB C30 C14 C26 120.000 3.000
CMB C14 C30 H30 120.000 3.000
CMB C14 C30 C29 120.000 3.000
CMB H30 C30 C29 120.000 3.000
CMB C30 C29 CL2 120.000 3.000
CMB C30 C29 C28 120.000 3.000
CMB CL2 C29 C28 120.000 3.000
CMB C29 C28 H28 120.000 3.000
CMB C29 C28 C27 120.000 3.000
CMB H28 C28 C27 120.000 3.000
CMB C28 C27 CL1 120.000 3.000
CMB C28 C27 C26 120.000 3.000
CMB CL1 C27 C26 120.000 3.000
CMB C27 C26 H26 120.000 3.000
CMB C27 C26 C14 120.000 3.000
CMB H26 C26 C14 120.000 3.000
CMB C11 C8 C9 126.000 3.000
CMB C11 C8 N7 126.000 3.000
CMB C9 C8 N7 108.000 3.000
CMB C8 C9 HC9 126.000 3.000
CMB C8 C9 C4 108.000 3.000
CMB HC9 C9 C4 108.000 3.000
CMB C9 C4 C5 132.000 3.000
CMB C9 C4 C3 120.000 3.000
CMB C5 C4 C3 120.000 3.000
CMB C4 C5 C10 120.000 3.000
CMB C4 C5 C6 120.000 3.000
CMB C10 C5 C6 120.000 3.000
CMB C5 C10 H103 109.470 3.000
CMB C5 C10 H102 109.470 3.000
CMB C5 C10 H101 109.470 3.000
CMB H103 C10 H102 109.470 3.000
CMB H103 C10 H101 109.470 3.000
CMB H102 C10 H101 109.470 3.000
CMB C5 C6 HC6 120.000 3.000
CMB C5 C6 C1 120.000 3.000
CMB HC6 C6 C1 120.000 3.000
CMB C6 C1 HC1 120.000 3.000
CMB C6 C1 C2 120.000 3.000
CMB HC1 C1 C2 120.000 3.000
CMB C8 N7 C3 108.000 3.000
CMB C8 N7 C17 126.000 3.000
CMB C3 N7 C17 126.000 3.000
CMB N7 C3 C2 132.000 3.000
CMB N7 C3 C4 108.000 3.000
CMB C2 C3 C4 120.000 3.000
CMB C3 C2 HC2 120.000 3.000
CMB C3 C2 C1 120.000 3.000
CMB HC2 C2 C1 120.000 3.000
CMB N7 C17 H171 109.500 3.000
CMB N7 C17 H172 109.500 3.000
CMB N7 C17 C18 109.500 3.000
CMB H171 C17 H172 107.900 3.000
CMB H171 C17 C18 109.470 3.000
CMB H172 C17 C18 109.470 3.000
CMB C17 C18 C25 120.000 3.000
CMB C17 C18 C21 120.000 3.000
CMB C25 C18 C21 120.000 3.000
CMB C18 C25 H251 120.000 3.000
CMB C18 C25 C24 120.000 3.000
CMB H251 C25 C24 120.000 3.000
CMB C25 C24 C31 120.000 3.000
CMB C25 C24 C23 120.000 3.000
CMB C31 C24 C23 120.000 3.000
CMB C24 C31 N53 120.000 3.000
CMB C24 C31 N32 120.000 3.000
CMB N53 C31 N32 120.000 3.000
CMB C31 N53 H532 120.000 3.000
CMB C31 N53 H531 120.000 3.000
CMB H532 N53 H531 120.000 3.000
CMB C31 N32 H32 120.000 3.000
CMB C24 C23 H23 120.000 3.000
CMB C24 C23 C22 120.000 3.000
CMB H23 C23 C22 120.000 3.000
CMB C23 C22 H22 120.000 3.000
CMB C23 C22 C21 120.000 3.000
CMB H22 C22 C21 120.000 3.000
CMB C22 C21 H21 120.000 3.000
CMB C22 C21 C18 120.000 3.000
CMB H21 C21 C18 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
CMB CONST_1 O45 C11 N12 C13 0.000 0.000 0
CMB var_1 C11 N12 C13 C14 -179.954 20.000 3
CMB var_2 N12 C13 C14 C30 -90.300 20.000 2
CMB CONST_2 C13 C14 C26 C27 180.000 0.000 0
CMB CONST_3 C13 C14 C30 C29 180.000 0.000 0
CMB CONST_4 C14 C30 C29 C28 0.000 0.000 0
CMB CONST_5 C30 C29 C28 C27 0.000 0.000 0
CMB CONST_6 C29 C28 C27 C26 0.000 0.000 0
CMB CONST_7 C28 C27 C26 C14 0.000 0.000 0
CMB var_3 O45 C11 C8 N7 4.808 20.000 1
CMB CONST_8 C11 C8 C9 C4 180.000 0.000 0
CMB CONST_9 C8 C9 C4 C5 180.000 0.000 0
CMB CONST_10 C9 C4 C5 C6 180.000 0.000 0
CMB var_4 C4 C5 C10 H101 89.962 20.000 1
CMB CONST_11 C4 C5 C6 C1 0.000 0.000 0
CMB CONST_12 C5 C6 C1 C2 0.000 0.000 0
CMB CONST_13 C6 C1 C2 C3 0.000 0.000 0
CMB CONST_14 C11 C8 N7 C17 0.000 0.000 0
CMB CONST_15 C8 N7 C3 C2 180.000 0.000 0
CMB CONST_16 N7 C3 C4 C9 0.000 0.000 0
CMB CONST_17 N7 C3 C2 C1 180.000 0.000 0
CMB var_5 C8 N7 C17 C18 -95.865 20.000 1
CMB var_6 N7 C17 C18 C25 -95.144 20.000 2
CMB CONST_18 C17 C18 C21 C22 180.000 0.000 0
CMB CONST_19 C17 C18 C25 C24 180.000 0.000 0
CMB CONST_20 C18 C25 C24 C23 0.000 0.000 0
CMB var_7 C25 C24 C31 N32 0.291 20.000 1
CMB CONST_21 C24 C31 N53 H531 0.000 0.000 0
CMB CONST_22 C24 C31 N32 H32 180.000 0.000 0
CMB CONST_23 C25 C24 C23 C22 0.000 0.000 0
CMB CONST_24 C24 C23 C22 C21 0.000 0.000 0
CMB CONST_25 C23 C22 C21 C18 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
CMB plan-1 C1 0.020
CMB plan-1 C2 0.020
CMB plan-1 C6 0.020
CMB plan-1 HC1 0.020
CMB plan-1 C5 0.020
CMB plan-1 C3 0.020
CMB plan-1 HC2 0.020
CMB plan-1 C4 0.020
CMB plan-1 N7 0.020
CMB plan-1 C8 0.020
CMB plan-1 C9 0.020
CMB plan-1 C10 0.020
CMB plan-1 HC6 0.020
CMB plan-1 C17 0.020
CMB plan-1 C11 0.020
CMB plan-1 HC9 0.020
CMB plan-2 C11 0.020
CMB plan-2 C8 0.020
CMB plan-2 N12 0.020
CMB plan-2 O45 0.020
CMB plan-2 H12 0.020
CMB plan-3 N12 0.020
CMB plan-3 C11 0.020
CMB plan-3 C13 0.020
CMB plan-3 H12 0.020
CMB plan-4 C14 0.020
CMB plan-4 C13 0.020
CMB plan-4 C26 0.020
CMB plan-4 C30 0.020
CMB plan-4 C27 0.020
CMB plan-4 C28 0.020
CMB plan-4 C29 0.020
CMB plan-4 H26 0.020
CMB plan-4 CL1 0.020
CMB plan-4 H28 0.020
CMB plan-4 CL2 0.020
CMB plan-4 H30 0.020
CMB plan-5 C18 0.020
CMB plan-5 C17 0.020
CMB plan-5 C21 0.020
CMB plan-5 C25 0.020
CMB plan-5 C22 0.020
CMB plan-5 C23 0.020
CMB plan-5 C24 0.020
CMB plan-5 H21 0.020
CMB plan-5 H22 0.020
CMB plan-5 H23 0.020
CMB plan-5 C31 0.020
CMB plan-5 H251 0.020
CMB plan-6 C31 0.020
CMB plan-6 C24 0.020
CMB plan-6 N32 0.020
CMB plan-6 N53 0.020
CMB plan-6 H32 0.020
CMB plan-6 H532 0.020
CMB plan-6 H531 0.020
CMB plan-7 N53 0.020
CMB plan-7 C31 0.020
CMB plan-7 H531 0.020
CMB plan-7 H532 0.020
# ------------------------------------------------------
|
