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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
DX9 DX9 '"(2S)-3-(7-carbamimidoylnaphthalen-2' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX9
#
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
DX9 O24 O OC -0.500 0.000 0.000 0.000
DX9 C22 C C 0.000 -0.462 0.251 1.135
DX9 O23 O OC -0.500 0.213 0.915 1.953
DX9 C15 C CH1 0.000 -1.832 -0.247 1.519
DX9 H15 H H 0.000 -1.886 -1.333 1.356
DX9 C14 C CH2 0.000 -2.093 0.061 2.994
DX9 H141 H H 0.000 -2.134 1.142 3.138
DX9 H142 H H 0.000 -1.285 -0.355 3.600
DX9 C13 C CR6 0.000 -3.404 -0.553 3.411
DX9 C11 C CR16 0.000 -4.556 0.231 3.427
DX9 H11 H H 0.000 -4.495 1.273 3.139
DX9 C10 C CR16 0.000 -5.756 -0.292 3.799
DX9 H10 H H 0.000 -6.642 0.331 3.806
DX9 C7 C CR66 0.000 -5.841 -1.644 4.173
DX9 C8 C CR66 0.000 -4.668 -2.442 4.158
DX9 C9 C CR16 0.000 -4.747 -3.793 4.530
DX9 H9 H H 0.000 -3.861 -4.414 4.523
DX9 C4 C CR6 0.000 -5.968 -4.324 4.908
DX9 C2 C C 0.000 -6.058 -5.747 5.304
DX9 N1 N NH2 0.000 -7.272 -6.282 5.682
DX9 HN11 H H 0.000 -7.349 -7.260 5.957
DX9 HN12 H H 0.000 -8.115 -5.710 5.694
DX9 N2 N N 0.000 -4.992 -6.495 5.296
DX9 HN21 H H 0.000 -5.037 -7.422 5.551
DX9 C5 C CR16 0.000 -7.123 -3.522 4.920
DX9 H5 H H 0.000 -8.070 -3.954 5.219
DX9 C6 C CR16 0.000 -7.066 -2.214 4.562
DX9 H6 H H 0.000 -7.965 -1.610 4.576
DX9 C12 C CR16 0.000 -3.446 -1.866 3.768
DX9 H12 H H 0.000 -2.543 -2.464 3.752
DX9 C16 C CR6 0.000 -2.871 0.439 0.670
DX9 C21 C CR16 0.000 -3.702 -0.308 -0.144
DX9 H21 H H 0.000 -3.604 -1.387 -0.172
DX9 C17 C CR16 0.000 -2.993 1.816 0.709
DX9 H17 H H 0.000 -2.342 2.400 1.348
DX9 C18 C CR16 0.000 -3.946 2.448 -0.066
DX9 H18 H H 0.000 -4.042 3.527 -0.036
DX9 C19 C CR6 0.000 -4.780 1.701 -0.885
DX9 C20 C CR16 0.000 -4.656 0.319 -0.922
DX9 H20 H H 0.000 -5.306 -0.266 -1.560
DX9 O25 O O2 0.000 -5.717 2.321 -1.649
DX9 C26 C CH1 0.000 -6.451 1.505 -2.565
DX9 H26 H H 0.000 -5.826 0.687 -2.951
DX9 C27 C CH2 0.000 -7.031 2.353 -3.723
DX9 H127 H H 0.000 -6.312 2.471 -4.537
DX9 H227 H H 0.000 -7.354 3.338 -3.380
DX9 C30 C CH2 0.000 -7.743 0.953 -1.906
DX9 H130 H H 0.000 -8.200 1.666 -1.217
DX9 H230 H H 0.000 -7.579 0.005 -1.390
DX9 C29 C CH2 0.000 -8.677 0.728 -3.113
DX9 H129 H H 0.000 -9.704 1.000 -2.858
DX9 H229 H H 0.000 -8.647 -0.315 -3.432
DX9 N28 N N 0.000 -8.197 1.590 -4.203
DX9 C31 C C 0.000 -8.746 1.675 -5.455
DX9 C33 C CH3 0.000 -9.945 0.832 -5.811
DX9 H333 H H 0.000 -10.753 1.461 -6.080
DX9 H332 H H 0.000 -9.704 0.199 -6.626
DX9 H331 H H 0.000 -10.222 0.240 -4.977
DX9 N32 N N 0.000 -8.237 2.478 -6.332
DX9 HN31 H H 0.000 -8.614 2.544 -7.212
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
DX9 O24 n/a C22 START
DX9 C22 O24 C15 .
DX9 O23 C22 . .
DX9 C15 C22 C16 .
DX9 H15 C15 . .
DX9 C14 C15 C13 .
DX9 H141 C14 . .
DX9 H142 C14 . .
DX9 C13 C14 C11 .
DX9 C11 C13 C10 .
DX9 H11 C11 . .
DX9 C10 C11 C7 .
DX9 H10 C10 . .
DX9 C7 C10 C8 .
DX9 C8 C7 C12 .
DX9 C9 C8 C4 .
DX9 H9 C9 . .
DX9 C4 C9 C5 .
DX9 C2 C4 N2 .
DX9 N1 C2 HN12 .
DX9 HN11 N1 . .
DX9 HN12 N1 . .
DX9 N2 C2 HN21 .
DX9 HN21 N2 . .
DX9 C5 C4 C6 .
DX9 H5 C5 . .
DX9 C6 C5 H6 .
DX9 H6 C6 . .
DX9 C12 C8 H12 .
DX9 H12 C12 . .
DX9 C16 C15 C17 .
DX9 C21 C16 H21 .
DX9 H21 C21 . .
DX9 C17 C16 C18 .
DX9 H17 C17 . .
DX9 C18 C17 C19 .
DX9 H18 C18 . .
DX9 C19 C18 O25 .
DX9 C20 C19 H20 .
DX9 H20 C20 . .
DX9 O25 C19 C26 .
DX9 C26 O25 C30 .
DX9 H26 C26 . .
DX9 C27 C26 H227 .
DX9 H127 C27 . .
DX9 H227 C27 . .
DX9 C30 C26 C29 .
DX9 H130 C30 . .
DX9 H230 C30 . .
DX9 C29 C30 N28 .
DX9 H129 C29 . .
DX9 H229 C29 . .
DX9 N28 C29 C31 .
DX9 C31 N28 N32 .
DX9 C33 C31 H331 .
DX9 H333 C33 . .
DX9 H332 C33 . .
DX9 H331 C33 . .
DX9 N32 C31 HN31 .
DX9 HN31 N32 . END
DX9 C12 C13 . ADD
DX9 C7 C6 . ADD
DX9 N28 C27 . ADD
DX9 C21 C20 . 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
DX9 C12 C13 double 1.390 0.020
DX9 C12 C8 single 1.390 0.020
DX9 H12 C12 single 1.083 0.020
DX9 C11 C13 single 1.390 0.020
DX9 C13 C14 single 1.511 0.020
DX9 C10 C11 double 1.390 0.020
DX9 H11 C11 single 1.083 0.020
DX9 C7 C10 single 1.390 0.020
DX9 H10 C10 single 1.083 0.020
DX9 C7 C6 double 1.390 0.020
DX9 C8 C7 single 1.490 0.020
DX9 C6 C5 single 1.390 0.020
DX9 H6 C6 single 1.083 0.020
DX9 C5 C4 double 1.390 0.020
DX9 H5 C5 single 1.083 0.020
DX9 C4 C9 single 1.390 0.020
DX9 C2 C4 single 1.500 0.020
DX9 C9 C8 double 1.390 0.020
DX9 H9 C9 single 1.083 0.020
DX9 N2 C2 double 1.260 0.020
DX9 N1 C2 single 1.332 0.020
DX9 H227 C27 single 1.092 0.020
DX9 HN21 N2 single 0.954 0.020
DX9 HN12 N1 single 1.010 0.020
DX9 HN11 N1 single 1.010 0.020
DX9 C14 C15 single 1.524 0.020
DX9 H141 C14 single 1.092 0.020
DX9 H142 C14 single 1.092 0.020
DX9 O23 C22 deloc 1.250 0.020
DX9 C22 O24 deloc 1.250 0.020
DX9 C15 C22 single 1.500 0.020
DX9 C16 C15 single 1.480 0.020
DX9 H15 C15 single 1.099 0.020
DX9 N28 C27 single 1.455 0.020
DX9 N28 C29 single 1.455 0.020
DX9 C31 N28 single 1.330 0.020
DX9 C27 C26 single 1.524 0.020
DX9 H127 C27 single 1.092 0.020
DX9 C30 C26 single 1.524 0.020
DX9 C26 O25 single 1.426 0.020
DX9 C29 C30 single 1.524 0.020
DX9 H130 C30 single 1.092 0.020
DX9 H129 C29 single 1.092 0.020
DX9 N32 C31 double 1.260 0.020
DX9 C33 C31 single 1.500 0.020
DX9 H229 C29 single 1.092 0.020
DX9 HN31 N32 single 0.954 0.020
DX9 H230 C30 single 1.092 0.020
DX9 H331 C33 single 1.059 0.020
DX9 H332 C33 single 1.059 0.020
DX9 H333 C33 single 1.059 0.020
DX9 C21 C20 double 1.390 0.020
DX9 C21 C16 single 1.390 0.020
DX9 H21 C21 single 1.083 0.020
DX9 C20 C19 single 1.390 0.020
DX9 H20 C20 single 1.083 0.020
DX9 C18 C17 single 1.390 0.020
DX9 C17 C16 double 1.390 0.020
DX9 H17 C17 single 1.083 0.020
DX9 C19 C18 double 1.390 0.020
DX9 H18 C18 single 1.083 0.020
DX9 O25 C19 single 1.370 0.020
DX9 H26 C26 single 1.099 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
DX9 O24 C22 O23 123.000 3.000
DX9 O24 C22 C15 118.500 3.000
DX9 O23 C22 C15 118.500 3.000
DX9 C22 C15 H15 108.810 3.000
DX9 C22 C15 C14 109.470 3.000
DX9 C22 C15 C16 109.500 3.000
DX9 H15 C15 C14 108.340 3.000
DX9 H15 C15 C16 109.470 3.000
DX9 C14 C15 C16 109.470 3.000
DX9 C15 C14 H141 109.470 3.000
DX9 C15 C14 H142 109.470 3.000
DX9 C15 C14 C13 109.470 3.000
DX9 H141 C14 H142 107.900 3.000
DX9 H141 C14 C13 109.470 3.000
DX9 H142 C14 C13 109.470 3.000
DX9 C14 C13 C11 120.000 3.000
DX9 C14 C13 C12 120.000 3.000
DX9 C11 C13 C12 120.000 3.000
DX9 C13 C11 H11 120.000 3.000
DX9 C13 C11 C10 120.000 3.000
DX9 H11 C11 C10 120.000 3.000
DX9 C11 C10 H10 120.000 3.000
DX9 C11 C10 C7 120.000 3.000
DX9 H10 C10 C7 120.000 3.000
DX9 C10 C7 C8 120.000 3.000
DX9 C10 C7 C6 120.000 3.000
DX9 C8 C7 C6 120.000 3.000
DX9 C7 C8 C9 120.000 3.000
DX9 C7 C8 C12 120.000 3.000
DX9 C9 C8 C12 120.000 3.000
DX9 C8 C9 H9 120.000 3.000
DX9 C8 C9 C4 120.000 3.000
DX9 H9 C9 C4 120.000 3.000
DX9 C9 C4 C2 120.000 3.000
DX9 C9 C4 C5 120.000 3.000
DX9 C2 C4 C5 120.000 3.000
DX9 C4 C2 N1 120.000 3.000
DX9 C4 C2 N2 120.000 3.000
DX9 N1 C2 N2 120.000 3.000
DX9 C2 N1 HN11 120.000 3.000
DX9 C2 N1 HN12 120.000 3.000
DX9 HN11 N1 HN12 120.000 3.000
DX9 C2 N2 HN21 120.000 3.000
DX9 C4 C5 H5 120.000 3.000
DX9 C4 C5 C6 120.000 3.000
DX9 H5 C5 C6 120.000 3.000
DX9 C5 C6 H6 120.000 3.000
DX9 C5 C6 C7 120.000 3.000
DX9 H6 C6 C7 120.000 3.000
DX9 C8 C12 H12 120.000 3.000
DX9 C8 C12 C13 120.000 3.000
DX9 H12 C12 C13 120.000 3.000
DX9 C15 C16 C21 120.000 3.000
DX9 C15 C16 C17 120.000 3.000
DX9 C21 C16 C17 120.000 3.000
DX9 C16 C21 H21 120.000 3.000
DX9 C16 C21 C20 120.000 3.000
DX9 H21 C21 C20 120.000 3.000
DX9 C16 C17 H17 120.000 3.000
DX9 C16 C17 C18 120.000 3.000
DX9 H17 C17 C18 120.000 3.000
DX9 C17 C18 H18 120.000 3.000
DX9 C17 C18 C19 120.000 3.000
DX9 H18 C18 C19 120.000 3.000
DX9 C18 C19 C20 120.000 3.000
DX9 C18 C19 O25 120.000 3.000
DX9 C20 C19 O25 120.000 3.000
DX9 C19 C20 H20 120.000 3.000
DX9 C19 C20 C21 120.000 3.000
DX9 H20 C20 C21 120.000 3.000
DX9 C19 O25 C26 120.000 3.000
DX9 O25 C26 H26 109.470 3.000
DX9 O25 C26 C27 109.470 3.000
DX9 O25 C26 C30 109.470 3.000
DX9 H26 C26 C27 108.340 3.000
DX9 H26 C26 C30 108.340 3.000
DX9 C27 C26 C30 109.470 3.000
DX9 C26 C27 H127 109.470 3.000
DX9 C26 C27 H227 109.470 3.000
DX9 C26 C27 N28 105.000 3.000
DX9 H127 C27 H227 107.900 3.000
DX9 H127 C27 N28 109.470 3.000
DX9 H227 C27 N28 109.470 3.000
DX9 C26 C30 H130 109.470 3.000
DX9 C26 C30 H230 109.470 3.000
DX9 C26 C30 C29 111.000 3.000
DX9 H130 C30 H230 107.900 3.000
DX9 H130 C30 C29 109.470 3.000
DX9 H230 C30 C29 109.470 3.000
DX9 C30 C29 H129 109.470 3.000
DX9 C30 C29 H229 109.470 3.000
DX9 C30 C29 N28 105.000 3.000
DX9 H129 C29 H229 107.900 3.000
DX9 H129 C29 N28 109.470 3.000
DX9 H229 C29 N28 109.470 3.000
DX9 C29 N28 C31 127.000 3.000
DX9 C29 N28 C27 120.000 3.000
DX9 C31 N28 C27 127.000 3.000
DX9 N28 C31 C33 116.500 3.000
DX9 N28 C31 N32 120.000 3.000
DX9 C33 C31 N32 116.500 3.000
DX9 C31 C33 H333 109.470 3.000
DX9 C31 C33 H332 109.470 3.000
DX9 C31 C33 H331 109.470 3.000
DX9 H333 C33 H332 109.470 3.000
DX9 H333 C33 H331 109.470 3.000
DX9 H332 C33 H331 109.470 3.000
DX9 C31 N32 HN31 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
DX9 var_1 O24 C22 C15 C16 -66.090 20.000 3
DX9 var_2 C22 C15 C14 C13 -174.598 20.000 3
DX9 var_3 C15 C14 C13 C11 -97.053 20.000 2
DX9 CONST_1 C14 C13 C11 C10 180.000 0.000 0
DX9 CONST_2 C13 C11 C10 C7 0.000 0.000 0
DX9 CONST_3 C11 C10 C7 C8 0.000 0.000 0
DX9 CONST_4 C10 C7 C6 C5 180.000 0.000 0
DX9 CONST_5 C10 C7 C8 C12 0.000 0.000 0
DX9 CONST_6 C7 C8 C9 C4 0.000 0.000 0
DX9 CONST_7 C8 C9 C4 C5 0.000 0.000 0
DX9 var_4 C9 C4 C2 N2 -0.017 20.000 1
DX9 CONST_8 C4 C2 N1 HN12 0.000 0.000 0
DX9 CONST_9 C4 C2 N2 HN21 180.000 0.000 0
DX9 CONST_10 C9 C4 C5 C6 0.000 0.000 0
DX9 CONST_11 C4 C5 C6 C7 0.000 0.000 0
DX9 CONST_12 C7 C8 C12 C13 0.000 0.000 0
DX9 CONST_13 C8 C12 C13 C14 180.000 0.000 0
DX9 var_5 C22 C15 C16 C17 -60.080 20.000 1
DX9 CONST_14 C15 C16 C21 C20 180.000 0.000 0
DX9 CONST_15 C16 C21 C20 C19 0.000 0.000 0
DX9 CONST_16 C15 C16 C17 C18 180.000 0.000 0
DX9 CONST_17 C16 C17 C18 C19 0.000 0.000 0
DX9 CONST_18 C17 C18 C19 O25 180.000 0.000 0
DX9 CONST_19 C18 C19 C20 C21 0.000 0.000 0
DX9 var_6 C18 C19 O25 C26 173.982 20.000 1
DX9 var_7 C19 O25 C26 C30 90.712 20.000 1
DX9 var_8 O25 C26 C27 N28 -150.000 20.000 3
DX9 var_9 O25 C26 C30 C29 150.000 20.000 3
DX9 var_10 C26 C30 C29 N28 -30.000 20.000 3
DX9 var_11 C30 C29 N28 C31 180.000 20.000 1
DX9 var_12 C29 N28 C27 C26 30.000 20.000 1
DX9 CONST_20 C29 N28 C31 N32 180.000 0.000 0
DX9 var_13 N28 C31 C33 H331 -0.037 20.000 1
DX9 CONST_21 N28 C31 N32 HN31 180.000 0.000 0
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
DX9 chir_01 C15 C14 C22 C16 positiv
DX9 chir_02 C26 C27 C30 O25 positiv
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
DX9 plan-1 C12 0.020
DX9 plan-1 C13 0.020
DX9 plan-1 C8 0.020
DX9 plan-1 H12 0.020
DX9 plan-1 C11 0.020
DX9 plan-1 C10 0.020
DX9 plan-1 C14 0.020
DX9 plan-1 H11 0.020
DX9 plan-1 C7 0.020
DX9 plan-1 H10 0.020
DX9 plan-1 C6 0.020
DX9 plan-1 C5 0.020
DX9 plan-1 C4 0.020
DX9 plan-1 C9 0.020
DX9 plan-1 H6 0.020
DX9 plan-1 H5 0.020
DX9 plan-1 C2 0.020
DX9 plan-1 H9 0.020
DX9 plan-2 C2 0.020
DX9 plan-2 C4 0.020
DX9 plan-2 N2 0.020
DX9 plan-2 N1 0.020
DX9 plan-2 HN21 0.020
DX9 plan-2 HN11 0.020
DX9 plan-2 HN12 0.020
DX9 plan-3 N1 0.020
DX9 plan-3 C2 0.020
DX9 plan-3 HN12 0.020
DX9 plan-3 HN11 0.020
DX9 plan-4 C22 0.020
DX9 plan-4 O23 0.020
DX9 plan-4 O24 0.020
DX9 plan-4 C15 0.020
DX9 plan-5 N28 0.020
DX9 plan-5 C27 0.020
DX9 plan-5 C29 0.020
DX9 plan-5 C31 0.020
DX9 plan-6 C31 0.020
DX9 plan-6 N28 0.020
DX9 plan-6 N32 0.020
DX9 plan-6 C33 0.020
DX9 plan-6 HN31 0.020
DX9 plan-7 C21 0.020
DX9 plan-7 C20 0.020
DX9 plan-7 C16 0.020
DX9 plan-7 H21 0.020
DX9 plan-7 C17 0.020
DX9 plan-7 C18 0.020
DX9 plan-7 C19 0.020
DX9 plan-7 H20 0.020
DX9 plan-7 H17 0.020
DX9 plan-7 H18 0.020
DX9 plan-7 O25 0.020
DX9 plan-7 C15 0.020
# ------------------------------------------------------
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