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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
CMI CMI '"1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL' non-polymer 60 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMI
#
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
CMI O45 O O 0.000 0.000 0.000 0.000
CMI C11 C C 0.000 -1.061 0.093 0.589
CMI N12 N NH1 0.000 -1.100 0.620 1.829
CMI H12 H H 0.000 -1.988 0.774 2.284
CMI C13 C CH2 0.000 0.146 0.970 2.516
CMI H131 H H 0.000 0.688 1.714 1.929
CMI H132 H H 0.000 0.763 0.075 2.627
CMI C14 C CR6 0.000 -0.171 1.534 3.876
CMI C30 C CR16 0.000 -0.267 0.692 4.968
CMI H30 H H 0.000 -0.114 -0.373 4.846
CMI C29 C CR6 0.000 -0.556 1.210 6.217
CMI C37 C CH3 0.000 -0.659 0.293 7.408
CMI H373 H H 0.000 -0.020 -0.539 7.269
CMI H372 H H 0.000 -0.373 0.816 8.283
CMI H371 H H 0.000 -1.659 -0.043 7.509
CMI C28 C CR16 0.000 -0.753 2.569 6.372
CMI H28 H H 0.000 -0.981 2.974 7.350
CMI C27 C CR6 0.000 -0.657 3.410 5.280
CMI C33 C CH3 0.000 -0.872 4.893 5.450
CMI H333 H H 0.000 -1.270 5.297 4.555
CMI H332 H H 0.000 -1.550 5.063 6.245
CMI H331 H H 0.000 0.052 5.361 5.668
CMI C26 C CR16 0.000 -0.372 2.892 4.031
CMI H26 H H 0.000 -0.305 3.551 3.174
CMI C8 C CR5 0.000 -2.300 -0.368 -0.054
CMI C9 C CR15 0.000 -3.537 -0.330 0.505
CMI HC9 H H 0.000 -3.780 0.041 1.493
CMI C4 C CR56 0.000 -4.451 -0.864 -0.434
CMI C5 C CR6 0.000 -5.836 -1.073 -0.417
CMI C10 C CH3 0.000 -6.642 -0.696 0.799
CMI H103 H H 0.000 -7.479 -1.339 0.881
CMI H102 H H 0.000 -6.039 -0.787 1.665
CMI H101 H H 0.000 -6.975 0.305 0.705
CMI C6 C CR16 0.000 -6.453 -1.621 -1.505
CMI HC6 H H 0.000 -7.524 -1.782 -1.489
CMI C1 C CR16 0.000 -5.721 -1.972 -2.631
CMI HC1 H H 0.000 -6.226 -2.405 -3.486
CMI N7 N NR5 0.000 -2.393 -0.902 -1.324
CMI C3 C CR56 0.000 -3.707 -1.218 -1.575
CMI C2 C CR16 0.000 -4.359 -1.775 -2.672
CMI HC2 H H 0.000 -3.796 -2.053 -3.555
CMI C17 C CH2 0.000 -1.275 -1.103 -2.248
CMI H171 H H 0.000 -1.442 -2.012 -2.830
CMI H172 H H 0.000 -0.346 -1.201 -1.681
CMI C18 C CR6 0.000 -1.175 0.079 -3.178
CMI C25 C CR16 0.000 -1.831 0.056 -4.392
CMI H25 H H 0.000 -2.413 -0.811 -4.678
CMI C24 C CR6 0.000 -1.741 1.152 -5.249
CMI C31 C C 0.000 -2.448 1.137 -6.551
CMI N53 N N 0.000 -3.158 0.101 -6.895
CMI H53 H H 0.000 -3.621 0.079 -7.737
CMI N32 N NH2 0.000 -2.355 2.220 -7.398
CMI H322 H H 0.000 -1.803 3.037 -7.142
CMI H321 H H 0.000 -2.836 2.224 -8.296
CMI C23 C CR16 0.000 -0.981 2.260 -4.878
CMI H23 H H 0.000 -0.905 3.113 -5.541
CMI C22 C CR16 0.000 -0.325 2.268 -3.665
CMI H22 H H 0.000 0.268 3.128 -3.377
CMI C21 C CR16 0.000 -0.422 1.181 -2.816
CMI H21 H H 0.000 0.094 1.192 -1.864
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
CMI O45 n/a C11 START
CMI C11 O45 C8 .
CMI N12 C11 C13 .
CMI H12 N12 . .
CMI C13 N12 C14 .
CMI H131 C13 . .
CMI H132 C13 . .
CMI C14 C13 C30 .
CMI C30 C14 C29 .
CMI H30 C30 . .
CMI C29 C30 C28 .
CMI C37 C29 H371 .
CMI H373 C37 . .
CMI H372 C37 . .
CMI H371 C37 . .
CMI C28 C29 C27 .
CMI H28 C28 . .
CMI C27 C28 C26 .
CMI C33 C27 H331 .
CMI H333 C33 . .
CMI H332 C33 . .
CMI H331 C33 . .
CMI C26 C27 H26 .
CMI H26 C26 . .
CMI C8 C11 N7 .
CMI C9 C8 C4 .
CMI HC9 C9 . .
CMI C4 C9 C5 .
CMI C5 C4 C6 .
CMI C10 C5 H101 .
CMI H103 C10 . .
CMI H102 C10 . .
CMI H101 C10 . .
CMI C6 C5 C1 .
CMI HC6 C6 . .
CMI C1 C6 HC1 .
CMI HC1 C1 . .
CMI N7 C8 C17 .
CMI C3 N7 C2 .
CMI C2 C3 HC2 .
CMI HC2 C2 . .
CMI C17 N7 C18 .
CMI H171 C17 . .
CMI H172 C17 . .
CMI C18 C17 C25 .
CMI C25 C18 C24 .
CMI H25 C25 . .
CMI C24 C25 C23 .
CMI C31 C24 N32 .
CMI N53 C31 H53 .
CMI H53 N53 . .
CMI N32 C31 H321 .
CMI H322 N32 . .
CMI H321 N32 . .
CMI C23 C24 C22 .
CMI H23 C23 . .
CMI C22 C23 C21 .
CMI H22 C22 . .
CMI C21 C22 H21 .
CMI H21 C21 . END
CMI C1 C2 . ADD
CMI C3 C4 . ADD
CMI C14 C26 . ADD
CMI 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
CMI C1 C2 double 1.390 0.020
CMI C1 C6 single 1.390 0.020
CMI HC1 C1 single 1.083 0.020
CMI C2 C3 single 1.390 0.020
CMI HC2 C2 single 1.083 0.020
CMI C3 C4 double 1.490 0.020
CMI C3 N7 single 1.337 0.020
CMI C5 C4 single 1.490 0.020
CMI C4 C9 single 1.440 0.020
CMI C6 C5 double 1.390 0.020
CMI C10 C5 single 1.506 0.020
CMI HC6 C6 single 1.083 0.020
CMI N7 C8 single 1.337 0.020
CMI C17 N7 single 1.462 0.020
CMI C9 C8 double 1.387 0.020
CMI C8 C11 single 1.490 0.020
CMI HC9 C9 single 1.083 0.020
CMI H101 C10 single 1.059 0.020
CMI H102 C10 single 1.059 0.020
CMI H103 C10 single 1.059 0.020
CMI N12 C11 single 1.330 0.020
CMI C11 O45 double 1.220 0.020
CMI C13 N12 single 1.450 0.020
CMI H12 N12 single 1.010 0.020
CMI C14 C13 single 1.511 0.020
CMI H131 C13 single 1.092 0.020
CMI H132 C13 single 1.092 0.020
CMI C14 C26 double 1.390 0.020
CMI C30 C14 single 1.390 0.020
CMI C18 C17 single 1.511 0.020
CMI H171 C17 single 1.092 0.020
CMI H172 C17 single 1.092 0.020
CMI C18 C21 double 1.390 0.020
CMI C25 C18 single 1.390 0.020
CMI C21 C22 single 1.390 0.020
CMI H21 C21 single 1.083 0.020
CMI C22 C23 double 1.390 0.020
CMI H22 C22 single 1.083 0.020
CMI C23 C24 single 1.390 0.020
CMI H23 C23 single 1.083 0.020
CMI C24 C25 double 1.390 0.020
CMI C31 C24 single 1.500 0.020
CMI H25 C25 single 1.083 0.020
CMI C26 C27 single 1.390 0.020
CMI H26 C26 single 1.083 0.020
CMI C27 C28 double 1.390 0.020
CMI C33 C27 single 1.506 0.020
CMI C28 C29 single 1.390 0.020
CMI H28 C28 single 1.083 0.020
CMI C29 C30 double 1.390 0.020
CMI C37 C29 single 1.506 0.020
CMI H30 C30 single 1.083 0.020
CMI N32 C31 single 1.332 0.020
CMI N53 C31 double 1.260 0.020
CMI H321 N32 single 1.010 0.020
CMI H322 N32 single 1.010 0.020
CMI H331 C33 single 1.059 0.020
CMI H332 C33 single 1.059 0.020
CMI H333 C33 single 1.059 0.020
CMI H371 C37 single 1.059 0.020
CMI H372 C37 single 1.059 0.020
CMI H373 C37 single 1.059 0.020
CMI H53 N53 single 0.954 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
CMI O45 C11 N12 123.000 3.000
CMI O45 C11 C8 120.500 3.000
CMI N12 C11 C8 120.000 3.000
CMI C11 N12 H12 120.000 3.000
CMI C11 N12 C13 121.500 3.000
CMI H12 N12 C13 118.500 3.000
CMI N12 C13 H131 109.470 3.000
CMI N12 C13 H132 109.470 3.000
CMI N12 C13 C14 109.500 3.000
CMI H131 C13 H132 107.900 3.000
CMI H131 C13 C14 109.470 3.000
CMI H132 C13 C14 109.470 3.000
CMI C13 C14 C30 120.000 3.000
CMI C13 C14 C26 120.000 3.000
CMI C30 C14 C26 120.000 3.000
CMI C14 C30 H30 120.000 3.000
CMI C14 C30 C29 120.000 3.000
CMI H30 C30 C29 120.000 3.000
CMI C30 C29 C37 120.000 3.000
CMI C30 C29 C28 120.000 3.000
CMI C37 C29 C28 120.000 3.000
CMI C29 C37 H373 109.470 3.000
CMI C29 C37 H372 109.470 3.000
CMI C29 C37 H371 109.470 3.000
CMI H373 C37 H372 109.470 3.000
CMI H373 C37 H371 109.470 3.000
CMI H372 C37 H371 109.470 3.000
CMI C29 C28 H28 120.000 3.000
CMI C29 C28 C27 120.000 3.000
CMI H28 C28 C27 120.000 3.000
CMI C28 C27 C33 120.000 3.000
CMI C28 C27 C26 120.000 3.000
CMI C33 C27 C26 120.000 3.000
CMI C27 C33 H333 109.470 3.000
CMI C27 C33 H332 109.470 3.000
CMI C27 C33 H331 109.470 3.000
CMI H333 C33 H332 109.470 3.000
CMI H333 C33 H331 109.470 3.000
CMI H332 C33 H331 109.470 3.000
CMI C27 C26 H26 120.000 3.000
CMI C27 C26 C14 120.000 3.000
CMI H26 C26 C14 120.000 3.000
CMI C11 C8 C9 126.000 3.000
CMI C11 C8 N7 126.000 3.000
CMI C9 C8 N7 108.000 3.000
CMI C8 C9 HC9 126.000 3.000
CMI C8 C9 C4 108.000 3.000
CMI HC9 C9 C4 108.000 3.000
CMI C9 C4 C5 132.000 3.000
CMI C9 C4 C3 120.000 3.000
CMI C5 C4 C3 120.000 3.000
CMI C4 C5 C10 120.000 3.000
CMI C4 C5 C6 120.000 3.000
CMI C10 C5 C6 120.000 3.000
CMI C5 C10 H103 109.470 3.000
CMI C5 C10 H102 109.470 3.000
CMI C5 C10 H101 109.470 3.000
CMI H103 C10 H102 109.470 3.000
CMI H103 C10 H101 109.470 3.000
CMI H102 C10 H101 109.470 3.000
CMI C5 C6 HC6 120.000 3.000
CMI C5 C6 C1 120.000 3.000
CMI HC6 C6 C1 120.000 3.000
CMI C6 C1 HC1 120.000 3.000
CMI C6 C1 C2 120.000 3.000
CMI HC1 C1 C2 120.000 3.000
CMI C8 N7 C3 108.000 3.000
CMI C8 N7 C17 126.000 3.000
CMI C3 N7 C17 126.000 3.000
CMI N7 C3 C2 132.000 3.000
CMI N7 C3 C4 108.000 3.000
CMI C2 C3 C4 120.000 3.000
CMI C3 C2 HC2 120.000 3.000
CMI C3 C2 C1 120.000 3.000
CMI HC2 C2 C1 120.000 3.000
CMI N7 C17 H171 109.500 3.000
CMI N7 C17 H172 109.500 3.000
CMI N7 C17 C18 109.500 3.000
CMI H171 C17 H172 107.900 3.000
CMI H171 C17 C18 109.470 3.000
CMI H172 C17 C18 109.470 3.000
CMI C17 C18 C25 120.000 3.000
CMI C17 C18 C21 120.000 3.000
CMI C25 C18 C21 120.000 3.000
CMI C18 C25 H25 120.000 3.000
CMI C18 C25 C24 120.000 3.000
CMI H25 C25 C24 120.000 3.000
CMI C25 C24 C31 120.000 3.000
CMI C25 C24 C23 120.000 3.000
CMI C31 C24 C23 120.000 3.000
CMI C24 C31 N53 120.000 3.000
CMI C24 C31 N32 120.000 3.000
CMI N53 C31 N32 120.000 3.000
CMI C31 N53 H53 120.000 3.000
CMI C31 N32 H322 120.000 3.000
CMI C31 N32 H321 120.000 3.000
CMI H322 N32 H321 120.000 3.000
CMI C24 C23 H23 120.000 3.000
CMI C24 C23 C22 120.000 3.000
CMI H23 C23 C22 120.000 3.000
CMI C23 C22 H22 120.000 3.000
CMI C23 C22 C21 120.000 3.000
CMI H22 C22 C21 120.000 3.000
CMI C22 C21 H21 120.000 3.000
CMI C22 C21 C18 120.000 3.000
CMI 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
CMI CONST_1 O45 C11 N12 C13 0.000 0.000 0
CMI var_1 C11 N12 C13 C14 -179.983 20.000 3
CMI var_2 N12 C13 C14 C30 90.005 20.000 2
CMI CONST_2 C13 C14 C26 C27 180.000 0.000 0
CMI CONST_3 C13 C14 C30 C29 180.000 0.000 0
CMI CONST_4 C14 C30 C29 C28 0.000 0.000 0
CMI var_3 C30 C29 C37 H371 -89.866 20.000 1
CMI CONST_5 C30 C29 C28 C27 0.000 0.000 0
CMI CONST_6 C29 C28 C27 C26 0.000 0.000 0
CMI var_4 C28 C27 C33 H331 89.972 20.000 1
CMI CONST_7 C28 C27 C26 C14 0.000 0.000 0
CMI var_5 O45 C11 C8 N7 -1.123 20.000 1
CMI CONST_8 C11 C8 C9 C4 180.000 0.000 0
CMI CONST_9 C8 C9 C4 C5 180.000 0.000 0
CMI CONST_10 C9 C4 C5 C6 180.000 0.000 0
CMI var_6 C4 C5 C10 H101 90.087 20.000 1
CMI CONST_11 C4 C5 C6 C1 0.000 0.000 0
CMI CONST_12 C5 C6 C1 C2 0.000 0.000 0
CMI CONST_13 C6 C1 C2 C3 0.000 0.000 0
CMI CONST_14 C11 C8 N7 C17 0.000 0.000 0
CMI CONST_15 C8 N7 C3 C2 180.000 0.000 0
CMI CONST_16 N7 C3 C4 C9 0.000 0.000 0
CMI CONST_17 N7 C3 C2 C1 180.000 0.000 0
CMI var_7 C8 N7 C17 C18 -94.935 20.000 1
CMI var_8 N7 C17 C18 C25 -92.059 20.000 2
CMI CONST_18 C17 C18 C21 C22 180.000 0.000 0
CMI CONST_19 C17 C18 C25 C24 180.000 0.000 0
CMI CONST_20 C18 C25 C24 C23 0.000 0.000 0
CMI var_9 C25 C24 C31 N32 -179.805 20.000 1
CMI CONST_21 C24 C31 N53 H53 180.000 0.000 0
CMI CONST_22 C24 C31 N32 H321 180.000 0.000 0
CMI CONST_23 C25 C24 C23 C22 0.000 0.000 0
CMI CONST_24 C24 C23 C22 C21 0.000 0.000 0
CMI 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
CMI plan-1 C1 0.020
CMI plan-1 C2 0.020
CMI plan-1 C6 0.020
CMI plan-1 HC1 0.020
CMI plan-1 C5 0.020
CMI plan-1 C3 0.020
CMI plan-1 HC2 0.020
CMI plan-1 C4 0.020
CMI plan-1 N7 0.020
CMI plan-1 C8 0.020
CMI plan-1 C9 0.020
CMI plan-1 C10 0.020
CMI plan-1 HC6 0.020
CMI plan-1 C17 0.020
CMI plan-1 C11 0.020
CMI plan-1 HC9 0.020
CMI plan-2 C11 0.020
CMI plan-2 C8 0.020
CMI plan-2 N12 0.020
CMI plan-2 O45 0.020
CMI plan-2 H12 0.020
CMI plan-3 N12 0.020
CMI plan-3 C11 0.020
CMI plan-3 C13 0.020
CMI plan-3 H12 0.020
CMI plan-4 C14 0.020
CMI plan-4 C13 0.020
CMI plan-4 C26 0.020
CMI plan-4 C30 0.020
CMI plan-4 C27 0.020
CMI plan-4 C28 0.020
CMI plan-4 C29 0.020
CMI plan-4 H26 0.020
CMI plan-4 C33 0.020
CMI plan-4 H28 0.020
CMI plan-4 C37 0.020
CMI plan-4 H30 0.020
CMI plan-5 C18 0.020
CMI plan-5 C17 0.020
CMI plan-5 C21 0.020
CMI plan-5 C25 0.020
CMI plan-5 C22 0.020
CMI plan-5 C23 0.020
CMI plan-5 C24 0.020
CMI plan-5 H21 0.020
CMI plan-5 H22 0.020
CMI plan-5 H23 0.020
CMI plan-5 C31 0.020
CMI plan-5 H25 0.020
CMI plan-6 C31 0.020
CMI plan-6 C24 0.020
CMI plan-6 N32 0.020
CMI plan-6 N53 0.020
CMI plan-6 H53 0.020
CMI plan-6 H322 0.020
CMI plan-6 H321 0.020
CMI plan-7 N32 0.020
CMI plan-7 C31 0.020
CMI plan-7 H321 0.020
CMI plan-7 H322 0.020
# ------------------------------------------------------
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