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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
L0G L0G '2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1' non-polymer 53 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L0G
#
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
L0G O1 O O 0.000 0.000 0.000 0.000
L0G C2 C C 0.000 -0.950 0.756 -0.050
L0G N3 N NH1 0.000 -0.750 2.090 -0.070
L0G H33 H H 0.000 -1.539 2.718 -0.111
L0G C4 C CH1 0.000 0.613 2.625 -0.031
L0G H34 H H 0.000 1.431 1.901 -0.147
L0G C6 C CH2 0.000 0.877 3.816 0.894
L0G H37 H H 0.000 1.857 4.108 1.278
L0G H38 H H 0.000 0.106 4.431 1.363
L0G C5 C CH2 0.000 0.841 4.018 -0.623
L0G H36 H H 0.000 1.713 3.997 -1.281
L0G H35 H H 0.000 -0.038 4.320 -1.197
L0G N7 N NH1 0.000 -2.203 0.263 -0.093
L0G H39 H H 0.000 -2.992 0.891 -0.135
L0G C8 C CR5 0.000 -2.412 -1.127 -0.077
L0G C13 C CR5 0.000 -3.664 -1.783 -0.116
L0G N12 N NRD5 0.000 -3.444 -3.083 -0.089
L0G N10 N NR15 0.000 -2.061 -3.292 -0.023
L0G H11 H H 0.000 -1.585 -4.216 0.015
L0G C9 C CR15 0.000 -1.448 -2.079 -0.017
L0G H40 H H 0.000 -0.380 -1.904 0.029
L0G C14 C CR5 0.000 -4.986 -1.127 -0.179
L0G N31 N NR15 1.000 -5.248 0.084 0.249
L0G H32 H H 0.000 -4.558 0.728 0.686
L0G C30 C CR56 0.000 -6.555 0.371 0.034
L0G C17 C CR56 0.000 -7.136 -0.762 -0.565
L0G N15 N NR15 0.000 -6.124 -1.693 -0.689
L0G H16 H H 0.000 -6.209 -2.647 -1.095
L0G C29 C CR16 0.000 -7.347 1.495 0.291
L0G H53 H H 0.000 -6.912 2.372 0.752
L0G C28 C CR16 0.000 -8.682 1.481 -0.045
L0G H52 H H 0.000 -9.295 2.352 0.154
L0G C19 C CR6 0.000 -9.249 0.362 -0.635
L0G C18 C CR16 0.000 -8.483 -0.756 -0.896
L0G H41 H H 0.000 -8.932 -1.626 -1.359
L0G C20 C CH2 0.000 -10.712 0.366 -0.995
L0G H42 H H 0.000 -10.875 -0.276 -1.864
L0G H43 H H 0.000 -11.025 1.385 -1.233
L0G N21 N NT1 1.000 -11.497 -0.137 0.140
L0G H22 H H 0.000 -11.279 0.419 0.983
L0G C27 C CH2 0.000 -11.161 -1.547 0.382
L0G H50 H H 0.000 -10.097 -1.634 0.608
L0G H51 H H 0.000 -11.392 -2.135 -0.508
L0G C26 C CH2 0.000 -11.980 -2.068 1.566
L0G H48 H H 0.000 -11.718 -1.508 2.466
L0G H49 H H 0.000 -11.764 -3.127 1.722
L0G O25 O O2 0.000 -13.373 -1.900 1.287
L0G C24 C CH2 0.000 -13.746 -0.545 1.020
L0G H46 H H 0.000 -13.546 0.069 1.901
L0G H47 H H 0.000 -14.810 -0.499 0.780
L0G C23 C CH2 0.000 -12.930 -0.022 -0.165
L0G H45 H H 0.000 -13.182 1.025 -0.346
L0G H44 H H 0.000 -13.163 -0.610 -1.055
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
L0G O1 n/a C2 START
L0G C2 O1 N7 .
L0G N3 C2 C4 .
L0G H33 N3 . .
L0G C4 N3 C6 .
L0G H34 C4 . .
L0G C6 C4 C5 .
L0G H37 C6 . .
L0G H38 C6 . .
L0G C5 C6 H35 .
L0G H36 C5 . .
L0G H35 C5 . .
L0G N7 C2 C8 .
L0G H39 N7 . .
L0G C8 N7 C13 .
L0G C13 C8 C14 .
L0G N12 C13 N10 .
L0G N10 N12 C9 .
L0G H11 N10 . .
L0G C9 N10 H40 .
L0G H40 C9 . .
L0G C14 C13 N31 .
L0G N31 C14 C30 .
L0G H32 N31 . .
L0G C30 N31 C29 .
L0G C17 C30 N15 .
L0G N15 C17 H16 .
L0G H16 N15 . .
L0G C29 C30 C28 .
L0G H53 C29 . .
L0G C28 C29 C19 .
L0G H52 C28 . .
L0G C19 C28 C20 .
L0G C18 C19 H41 .
L0G H41 C18 . .
L0G C20 C19 N21 .
L0G H42 C20 . .
L0G H43 C20 . .
L0G N21 C20 C27 .
L0G H22 N21 . .
L0G C27 N21 C26 .
L0G H50 C27 . .
L0G H51 C27 . .
L0G C26 C27 O25 .
L0G H48 C26 . .
L0G H49 C26 . .
L0G O25 C26 C24 .
L0G C24 O25 C23 .
L0G H46 C24 . .
L0G H47 C24 . .
L0G C23 C24 H44 .
L0G H45 C23 . .
L0G H44 C23 . END
L0G C4 C5 . ADD
L0G C8 C9 . ADD
L0G C14 N15 . ADD
L0G C17 C18 . ADD
L0G N21 C23 . 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
L0G C2 O1 double 1.220 0.020
L0G N3 C2 single 1.330 0.020
L0G N7 C2 single 1.330 0.020
L0G C4 N3 single 1.450 0.020
L0G H33 N3 single 1.010 0.020
L0G C6 C4 single 1.524 0.020
L0G C4 C5 single 1.524 0.020
L0G H34 C4 single 1.099 0.020
L0G H35 C5 single 1.092 0.020
L0G C5 C6 single 1.524 0.020
L0G H36 C5 single 1.092 0.020
L0G H38 C6 single 1.092 0.020
L0G H37 C6 single 1.092 0.020
L0G H39 N7 single 1.010 0.020
L0G C8 N7 single 1.350 0.020
L0G C13 C8 single 1.490 0.020
L0G C8 C9 double 1.387 0.020
L0G H40 C9 single 1.083 0.020
L0G C9 N10 single 1.350 0.020
L0G N10 N12 single 1.402 0.020
L0G H11 N10 single 1.040 0.020
L0G N12 C13 double 1.350 0.020
L0G C14 C13 single 1.490 0.020
L0G N31 C14 double 1.340 0.020
L0G C14 N15 single 1.340 0.020
L0G N15 C17 single 1.340 0.020
L0G H16 N15 single 1.040 0.020
L0G C17 C30 single 1.490 0.020
L0G C17 C18 double 1.390 0.020
L0G C18 C19 single 1.390 0.020
L0G H41 C18 single 1.083 0.020
L0G C19 C28 double 1.390 0.020
L0G C20 C19 single 1.511 0.020
L0G N21 C20 single 1.472 0.020
L0G H43 C20 single 1.092 0.020
L0G H42 C20 single 1.092 0.020
L0G H22 N21 single 1.033 0.020
L0G C27 N21 single 1.472 0.020
L0G N21 C23 single 1.472 0.020
L0G C23 C24 single 1.524 0.020
L0G H44 C23 single 1.092 0.020
L0G H45 C23 single 1.092 0.020
L0G H46 C24 single 1.092 0.020
L0G C24 O25 single 1.426 0.020
L0G H47 C24 single 1.092 0.020
L0G O25 C26 single 1.426 0.020
L0G H48 C26 single 1.092 0.020
L0G H49 C26 single 1.092 0.020
L0G C26 C27 single 1.524 0.020
L0G H51 C27 single 1.092 0.020
L0G H50 C27 single 1.092 0.020
L0G H52 C28 single 1.083 0.020
L0G C28 C29 single 1.390 0.020
L0G H53 C29 single 1.083 0.020
L0G C29 C30 double 1.390 0.020
L0G C30 N31 single 1.340 0.020
L0G H32 N31 single 1.040 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
L0G O1 C2 N3 123.000 3.000
L0G O1 C2 N7 123.000 3.000
L0G N3 C2 N7 120.000 3.000
L0G C2 N3 H33 120.000 3.000
L0G C2 N3 C4 121.500 3.000
L0G H33 N3 C4 118.500 3.000
L0G N3 C4 H34 108.550 3.000
L0G N3 C4 C6 110.000 3.000
L0G N3 C4 C5 110.000 3.000
L0G H34 C4 C6 108.340 3.000
L0G H34 C4 C5 108.340 3.000
L0G C6 C4 C5 60.000 3.000
L0G C4 C6 H37 109.470 3.000
L0G C4 C6 H38 109.470 3.000
L0G C4 C6 C5 60.000 3.000
L0G H37 C6 H38 107.900 3.000
L0G H37 C6 C5 109.470 3.000
L0G H38 C6 C5 109.470 3.000
L0G C6 C5 H36 109.470 3.000
L0G C6 C5 H35 109.470 3.000
L0G C6 C5 C4 60.000 3.000
L0G H36 C5 H35 107.900 3.000
L0G H36 C5 C4 109.470 3.000
L0G H35 C5 C4 109.470 3.000
L0G C2 N7 H39 120.000 3.000
L0G C2 N7 C8 120.000 3.000
L0G H39 N7 C8 120.000 3.000
L0G N7 C8 C13 108.000 3.000
L0G N7 C8 C9 126.000 3.000
L0G C13 C8 C9 108.000 3.000
L0G C8 C13 N12 108.000 3.000
L0G C8 C13 C14 108.000 3.000
L0G N12 C13 C14 108.000 3.000
L0G C13 N12 N10 108.000 3.000
L0G N12 N10 H11 108.000 3.000
L0G N12 N10 C9 108.000 3.000
L0G H11 N10 C9 126.000 3.000
L0G N10 C9 H40 126.000 3.000
L0G N10 C9 C8 108.000 3.000
L0G H40 C9 C8 126.000 3.000
L0G C13 C14 N31 108.000 3.000
L0G C13 C14 N15 108.000 3.000
L0G N31 C14 N15 108.000 3.000
L0G C14 N31 H32 126.000 3.000
L0G C14 N31 C30 108.000 3.000
L0G H32 N31 C30 126.000 3.000
L0G N31 C30 C17 108.000 3.000
L0G N31 C30 C29 132.000 3.000
L0G C17 C30 C29 120.000 3.000
L0G C30 C17 N15 108.000 3.000
L0G C30 C17 C18 120.000 3.000
L0G N15 C17 C18 132.000 3.000
L0G C17 N15 H16 126.000 3.000
L0G C17 N15 C14 108.000 3.000
L0G H16 N15 C14 126.000 3.000
L0G C30 C29 H53 120.000 3.000
L0G C30 C29 C28 120.000 3.000
L0G H53 C29 C28 120.000 3.000
L0G C29 C28 H52 120.000 3.000
L0G C29 C28 C19 120.000 3.000
L0G H52 C28 C19 120.000 3.000
L0G C28 C19 C18 120.000 3.000
L0G C28 C19 C20 120.000 3.000
L0G C18 C19 C20 120.000 3.000
L0G C19 C18 H41 120.000 3.000
L0G C19 C18 C17 120.000 3.000
L0G H41 C18 C17 120.000 3.000
L0G C19 C20 H42 109.470 3.000
L0G C19 C20 H43 109.470 3.000
L0G C19 C20 N21 109.500 3.000
L0G H42 C20 H43 107.900 3.000
L0G H42 C20 N21 109.500 3.000
L0G H43 C20 N21 109.500 3.000
L0G C20 N21 H22 109.500 3.000
L0G C20 N21 C27 109.500 3.000
L0G C20 N21 C23 109.500 3.000
L0G H22 N21 C27 109.500 3.000
L0G H22 N21 C23 109.500 3.000
L0G C27 N21 C23 109.500 3.000
L0G N21 C27 H50 109.500 3.000
L0G N21 C27 H51 109.500 3.000
L0G N21 C27 C26 109.500 3.000
L0G H50 C27 H51 107.900 3.000
L0G H50 C27 C26 109.470 3.000
L0G H51 C27 C26 109.470 3.000
L0G C27 C26 H48 109.470 3.000
L0G C27 C26 H49 109.470 3.000
L0G C27 C26 O25 109.470 3.000
L0G H48 C26 H49 107.900 3.000
L0G H48 C26 O25 109.470 3.000
L0G H49 C26 O25 109.470 3.000
L0G C26 O25 C24 111.800 3.000
L0G O25 C24 H46 109.470 3.000
L0G O25 C24 H47 109.470 3.000
L0G O25 C24 C23 109.470 3.000
L0G H46 C24 H47 107.900 3.000
L0G H46 C24 C23 109.470 3.000
L0G H47 C24 C23 109.470 3.000
L0G C24 C23 H45 109.470 3.000
L0G C24 C23 H44 109.470 3.000
L0G C24 C23 N21 109.500 3.000
L0G H45 C23 H44 107.900 3.000
L0G H45 C23 N21 109.500 3.000
L0G H44 C23 N21 109.500 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
L0G CONST_1 O1 C2 N3 C4 0.000 0.000 0
L0G var_1 C2 N3 C4 C6 -136.280 20.000 3
L0G var_2 N3 C4 C5 C6 107.436 20.000 3
L0G var_3 N3 C4 C6 C5 -107.489 20.000 3
L0G CONST_2 O1 C2 N7 C8 0.000 0.000 0
L0G var_4 C2 N7 C8 C13 179.950 20.000 1
L0G CONST_3 N7 C8 C9 N10 180.000 0.000 0
L0G CONST_4 N7 C8 C13 C14 0.000 0.000 0
L0G CONST_5 C8 C13 N12 N10 0.000 0.000 0
L0G CONST_6 C13 N12 N10 C9 0.000 0.000 0
L0G CONST_7 N12 N10 C9 C8 0.000 0.000 0
L0G CONST_8 C8 C13 C14 N31 0.000 0.000 0
L0G CONST_9 C13 C14 N15 C17 180.000 0.000 0
L0G CONST_10 C13 C14 N31 C30 180.000 0.000 0
L0G CONST_11 C14 N31 C30 C29 180.000 0.000 0
L0G CONST_12 N31 C30 C17 N15 0.000 0.000 0
L0G CONST_13 C30 C17 C18 C19 0.000 0.000 0
L0G CONST_14 C30 C17 N15 C14 0.000 0.000 0
L0G CONST_15 N31 C30 C29 C28 180.000 0.000 0
L0G CONST_16 C30 C29 C28 C19 0.000 0.000 0
L0G CONST_17 C29 C28 C19 C20 180.000 0.000 0
L0G CONST_18 C28 C19 C18 C17 0.000 0.000 0
L0G var_5 C28 C19 C20 N21 -90.009 20.000 2
L0G var_6 C19 C20 N21 C27 -65.037 20.000 1
L0G var_7 C20 N21 C23 C24 180.000 20.000 1
L0G var_8 C20 N21 C27 C26 180.000 20.000 1
L0G var_9 N21 C27 C26 O25 60.000 20.000 3
L0G var_10 C27 C26 O25 C24 -60.000 20.000 1
L0G var_11 C26 O25 C24 C23 60.000 20.000 1
L0G var_12 O25 C24 C23 N21 -60.000 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
L0G chir_01 C4 N3 C5 C6 negativ
L0G chir_02 N21 C20 C23 C27 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
L0G plan-1 C2 0.020
L0G plan-1 O1 0.020
L0G plan-1 N3 0.020
L0G plan-1 N7 0.020
L0G plan-1 H33 0.020
L0G plan-1 H39 0.020
L0G plan-2 N3 0.020
L0G plan-2 C2 0.020
L0G plan-2 C4 0.020
L0G plan-2 H33 0.020
L0G plan-3 N7 0.020
L0G plan-3 C2 0.020
L0G plan-3 C8 0.020
L0G plan-3 H39 0.020
L0G plan-4 C8 0.020
L0G plan-4 N7 0.020
L0G plan-4 C9 0.020
L0G plan-4 C13 0.020
L0G plan-4 N10 0.020
L0G plan-4 N12 0.020
L0G plan-4 H40 0.020
L0G plan-4 H11 0.020
L0G plan-4 C14 0.020
L0G plan-4 H39 0.020
L0G plan-5 C14 0.020
L0G plan-5 C13 0.020
L0G plan-5 N15 0.020
L0G plan-5 N31 0.020
L0G plan-5 C17 0.020
L0G plan-5 H16 0.020
L0G plan-5 C18 0.020
L0G plan-5 C30 0.020
L0G plan-5 C19 0.020
L0G plan-5 C28 0.020
L0G plan-5 C29 0.020
L0G plan-5 H41 0.020
L0G plan-5 C20 0.020
L0G plan-5 H52 0.020
L0G plan-5 H53 0.020
L0G plan-5 H32 0.020
# ------------------------------------------------------
|
