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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
303 303 '6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOP' non-polymer 55 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_303
#
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
303 O21 O O 0.000 0.000 0.000 0.000
303 C20 C C 0.000 -1.171 -0.318 0.061
303 C12 C CR6 0.000 -1.742 -0.787 1.341
303 C11 C CR16 0.000 -3.097 -1.153 1.408
303 H11 H H 0.000 -3.713 -1.089 0.519
303 C10 C CR16 0.000 -3.645 -1.585 2.572
303 H10 H H 0.000 -4.691 -1.863 2.608
303 C13 C CR16 0.000 -0.937 -0.865 2.465
303 H13 H H 0.000 0.109 -0.590 2.408
303 C1 C CR66 0.000 -1.486 -1.305 3.679
303 C6 C CR66 0.000 -2.853 -1.672 3.733
303 C5 C CR16 0.000 -3.401 -2.117 4.946
303 H5 H H 0.000 -4.445 -2.400 5.002
303 C2 C CR16 0.000 -0.695 -1.392 4.840
303 H2 H H 0.000 0.350 -1.112 4.805
303 C3 C CR16 0.000 -1.244 -1.826 6.005
303 H3 H H 0.000 -0.629 -1.891 6.894
303 C4 C CR6 0.000 -2.597 -2.190 6.070
303 C17 C C 0.000 -3.170 -2.660 7.352
303 N19 N NH2 0.000 -2.377 -2.736 8.475
303 H192 H H 0.000 -1.393 -2.472 8.439
303 H191 H H 0.000 -2.759 -3.057 9.363
303 N18 N N 0.000 -4.426 -2.999 7.419
303 H18 H H 0.000 -4.810 -3.306 8.245
303 N22 N NH1 0.000 -1.948 -0.244 -1.036
303 H22 H H 0.000 -2.898 -0.588 -1.007
303 C23 C CR6 0.000 -1.441 0.308 -2.216
303 C24 C CR16 0.000 -0.583 1.398 -2.163
303 H24 H H 0.000 -0.305 1.825 -1.207
303 C25 C CR16 0.000 -0.086 1.937 -3.331
303 H25 H H 0.000 0.584 2.787 -3.291
303 C26 C CR6 0.000 -0.439 1.395 -4.557
303 C32 C CH2 0.000 0.124 2.008 -5.815
303 H321 H H 0.000 1.169 1.713 -5.927
303 H322 H H 0.000 0.059 3.096 -5.750
303 C33 C CH2 0.000 -0.678 1.519 -7.022
303 H331 H H 0.000 -0.189 1.838 -7.945
303 H332 H H 0.000 -1.689 1.930 -6.987
303 N34 N NH1 0.000 -0.743 0.052 -6.983
303 H34 H H 0.000 -0.228 -0.590 -7.568
303 C35 C CH1 0.000 -1.697 -0.298 -5.930
303 H35 H H 0.000 -2.694 0.073 -6.208
303 C40 C CH1 0.000 -1.751 -1.819 -5.783
303 H40 H H 0.000 -2.475 -2.087 -5.001
303 C46 C CH3 0.000 -0.366 -2.342 -5.395
303 H463 H H 0.000 -0.069 -1.910 -4.475
303 H462 H H 0.000 -0.401 -3.396 -5.294
303 H461 H H 0.000 0.333 -2.084 -6.148
303 C42 C CH3 0.000 -2.179 -2.446 -7.111
303 H423 H H 0.000 -3.138 -2.085 -7.380
303 H422 H H 0.000 -1.482 -2.188 -7.866
303 H421 H H 0.000 -2.215 -3.500 -7.010
303 C27 C CR6 0.000 -1.291 0.312 -4.616
303 C28 C CR16 0.000 -1.793 -0.231 -3.444
303 H28 H H 0.000 -2.464 -1.081 -3.487
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
303 O21 n/a C20 START
303 C20 O21 N22 .
303 C12 C20 C13 .
303 C11 C12 C10 .
303 H11 C11 . .
303 C10 C11 H10 .
303 H10 C10 . .
303 C13 C12 C1 .
303 H13 C13 . .
303 C1 C13 C2 .
303 C6 C1 C5 .
303 C5 C6 H5 .
303 H5 C5 . .
303 C2 C1 C3 .
303 H2 C2 . .
303 C3 C2 C4 .
303 H3 C3 . .
303 C4 C3 C17 .
303 C17 C4 N18 .
303 N19 C17 H191 .
303 H192 N19 . .
303 H191 N19 . .
303 N18 C17 H18 .
303 H18 N18 . .
303 N22 C20 C23 .
303 H22 N22 . .
303 C23 N22 C24 .
303 C24 C23 C25 .
303 H24 C24 . .
303 C25 C24 C26 .
303 H25 C25 . .
303 C26 C25 C32 .
303 C32 C26 C33 .
303 H321 C32 . .
303 H322 C32 . .
303 C33 C32 N34 .
303 H331 C33 . .
303 H332 C33 . .
303 N34 C33 C35 .
303 H34 N34 . .
303 C35 N34 C27 .
303 H35 C35 . .
303 C40 C35 C42 .
303 H40 C40 . .
303 C46 C40 H461 .
303 H463 C46 . .
303 H462 C46 . .
303 H461 C46 . .
303 C42 C40 H421 .
303 H423 C42 . .
303 H422 C42 . .
303 H421 C42 . .
303 C27 C35 C28 .
303 C28 C27 H28 .
303 H28 C28 . END
303 C4 C5 . ADD
303 C6 C10 . ADD
303 C23 C28 . ADD
303 C27 C26 . 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
303 N18 C17 double 1.260 0.020
303 H18 N18 single 0.954 0.020
303 N19 C17 single 1.332 0.020
303 C17 C4 single 1.500 0.020
303 H191 N19 single 1.010 0.020
303 H192 N19 single 1.010 0.020
303 C4 C5 double 1.390 0.020
303 C4 C3 single 1.390 0.020
303 C5 C6 single 1.390 0.020
303 H5 C5 single 1.083 0.020
303 C6 C10 double 1.390 0.020
303 C6 C1 single 1.490 0.020
303 C10 C11 single 1.390 0.020
303 H10 C10 single 1.083 0.020
303 C11 C12 double 1.390 0.020
303 H11 C11 single 1.083 0.020
303 C13 C12 single 1.390 0.020
303 C12 C20 single 1.500 0.020
303 C1 C13 double 1.390 0.020
303 H13 C13 single 1.083 0.020
303 C2 C1 single 1.390 0.020
303 C3 C2 double 1.390 0.020
303 H2 C2 single 1.083 0.020
303 H3 C3 single 1.083 0.020
303 C20 O21 double 1.220 0.020
303 N22 C20 single 1.330 0.020
303 C23 N22 single 1.350 0.020
303 H22 N22 single 1.010 0.020
303 C23 C28 double 1.390 0.020
303 C24 C23 single 1.390 0.020
303 C28 C27 single 1.390 0.020
303 H28 C28 single 1.083 0.020
303 C27 C26 double 1.487 0.020
303 C27 C35 single 1.480 0.020
303 C26 C25 single 1.390 0.020
303 C32 C26 single 1.511 0.020
303 C25 C24 double 1.390 0.020
303 H25 C25 single 1.083 0.020
303 H24 C24 single 1.083 0.020
303 C33 C32 single 1.524 0.020
303 H321 C32 single 1.092 0.020
303 H322 C32 single 1.092 0.020
303 N34 C33 single 1.450 0.020
303 H331 C33 single 1.092 0.020
303 H332 C33 single 1.092 0.020
303 C35 N34 single 1.450 0.020
303 H34 N34 single 1.010 0.020
303 C40 C35 single 1.524 0.020
303 H35 C35 single 1.099 0.020
303 C42 C40 single 1.524 0.020
303 C46 C40 single 1.524 0.020
303 H40 C40 single 1.099 0.020
303 H421 C42 single 1.059 0.020
303 H422 C42 single 1.059 0.020
303 H423 C42 single 1.059 0.020
303 H461 C46 single 1.059 0.020
303 H462 C46 single 1.059 0.020
303 H463 C46 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
303 O21 C20 C12 120.500 3.000
303 O21 C20 N22 123.000 3.000
303 C12 C20 N22 120.000 3.000
303 C20 C12 C11 120.000 3.000
303 C20 C12 C13 120.000 3.000
303 C11 C12 C13 120.000 3.000
303 C12 C11 H11 120.000 3.000
303 C12 C11 C10 120.000 3.000
303 H11 C11 C10 120.000 3.000
303 C11 C10 H10 120.000 3.000
303 C11 C10 C6 120.000 3.000
303 H10 C10 C6 120.000 3.000
303 C12 C13 H13 120.000 3.000
303 C12 C13 C1 120.000 3.000
303 H13 C13 C1 120.000 3.000
303 C13 C1 C6 120.000 3.000
303 C13 C1 C2 120.000 3.000
303 C6 C1 C2 120.000 3.000
303 C1 C6 C5 120.000 3.000
303 C1 C6 C10 120.000 3.000
303 C5 C6 C10 120.000 3.000
303 C6 C5 H5 120.000 3.000
303 C6 C5 C4 120.000 3.000
303 H5 C5 C4 120.000 3.000
303 C1 C2 H2 120.000 3.000
303 C1 C2 C3 120.000 3.000
303 H2 C2 C3 120.000 3.000
303 C2 C3 H3 120.000 3.000
303 C2 C3 C4 120.000 3.000
303 H3 C3 C4 120.000 3.000
303 C3 C4 C17 120.000 3.000
303 C3 C4 C5 120.000 3.000
303 C17 C4 C5 120.000 3.000
303 C4 C17 N19 120.000 3.000
303 C4 C17 N18 120.000 3.000
303 N19 C17 N18 120.000 3.000
303 C17 N19 H192 120.000 3.000
303 C17 N19 H191 120.000 3.000
303 H192 N19 H191 120.000 3.000
303 C17 N18 H18 120.000 3.000
303 C20 N22 H22 120.000 3.000
303 C20 N22 C23 120.000 3.000
303 H22 N22 C23 120.000 3.000
303 N22 C23 C24 120.000 3.000
303 N22 C23 C28 120.000 3.000
303 C24 C23 C28 120.000 3.000
303 C23 C24 H24 120.000 3.000
303 C23 C24 C25 120.000 3.000
303 H24 C24 C25 120.000 3.000
303 C24 C25 H25 120.000 3.000
303 C24 C25 C26 120.000 3.000
303 H25 C25 C26 120.000 3.000
303 C25 C26 C32 120.000 3.000
303 C25 C26 C27 120.000 3.000
303 C32 C26 C27 120.000 3.000
303 C26 C32 H321 109.470 3.000
303 C26 C32 H322 109.470 3.000
303 C26 C32 C33 109.470 3.000
303 H321 C32 H322 107.900 3.000
303 H321 C32 C33 109.470 3.000
303 H322 C32 C33 109.470 3.000
303 C32 C33 H331 109.470 3.000
303 C32 C33 H332 109.470 3.000
303 C32 C33 N34 112.000 3.000
303 H331 C33 H332 107.900 3.000
303 H331 C33 N34 109.470 3.000
303 H332 C33 N34 109.470 3.000
303 C33 N34 H34 118.500 3.000
303 C33 N34 C35 120.000 3.000
303 H34 N34 C35 118.500 3.000
303 N34 C35 H35 108.550 3.000
303 N34 C35 C40 110.000 3.000
303 N34 C35 C27 109.470 3.000
303 H35 C35 C40 108.340 3.000
303 H35 C35 C27 109.470 3.000
303 C40 C35 C27 109.470 3.000
303 C35 C40 H40 108.340 3.000
303 C35 C40 C46 111.000 3.000
303 C35 C40 C42 111.000 3.000
303 H40 C40 C46 108.340 3.000
303 H40 C40 C42 108.340 3.000
303 C46 C40 C42 111.000 3.000
303 C40 C46 H463 109.470 3.000
303 C40 C46 H462 109.470 3.000
303 C40 C46 H461 109.470 3.000
303 H463 C46 H462 109.470 3.000
303 H463 C46 H461 109.470 3.000
303 H462 C46 H461 109.470 3.000
303 C40 C42 H423 109.470 3.000
303 C40 C42 H422 109.470 3.000
303 C40 C42 H421 109.470 3.000
303 H423 C42 H422 109.470 3.000
303 H423 C42 H421 109.470 3.000
303 H422 C42 H421 109.470 3.000
303 C35 C27 C28 120.000 3.000
303 C35 C27 C26 120.000 3.000
303 C28 C27 C26 120.000 3.000
303 C27 C28 H28 120.000 3.000
303 C27 C28 C23 120.000 3.000
303 H28 C28 C23 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
303 var_1 O21 C20 C12 C13 -0.214 20.000 1
303 CONST_1 C20 C12 C11 C10 180.000 0.000 0
303 CONST_2 C12 C11 C10 C6 0.000 0.000 0
303 CONST_3 C20 C12 C13 C1 180.000 0.000 0
303 CONST_4 C12 C13 C1 C2 180.000 0.000 0
303 CONST_5 C13 C1 C6 C5 180.000 0.000 0
303 CONST_6 C1 C6 C10 C11 0.000 0.000 0
303 CONST_7 C1 C6 C5 C4 0.000 0.000 0
303 CONST_8 C13 C1 C2 C3 180.000 0.000 0
303 CONST_9 C1 C2 C3 C4 0.000 0.000 0
303 CONST_10 C2 C3 C4 C17 180.000 0.000 0
303 CONST_11 C3 C4 C5 C6 0.000 0.000 0
303 var_2 C3 C4 C17 N18 179.981 20.000 1
303 CONST_12 C4 C17 N19 H191 180.000 0.000 0
303 CONST_13 C4 C17 N18 H18 180.000 0.000 0
303 CONST_14 O21 C20 N22 C23 0.000 0.000 0
303 var_3 C20 N22 C23 C24 -37.297 20.000 1
303 CONST_15 N22 C23 C28 C27 180.000 0.000 0
303 CONST_16 N22 C23 C24 C25 180.000 0.000 0
303 CONST_17 C23 C24 C25 C26 0.000 0.000 0
303 CONST_18 C24 C25 C26 C32 180.000 0.000 0
303 var_4 C25 C26 C32 C33 -150.000 20.000 2
303 var_5 C26 C32 C33 N34 -60.000 20.000 3
303 var_6 C32 C33 N34 C35 60.000 20.000 3
303 var_7 C33 N34 C35 C27 -60.000 20.000 3
303 var_8 N34 C35 C40 C42 -59.337 20.000 3
303 var_9 C35 C40 C46 H461 -59.942 20.000 3
303 var_10 C35 C40 C42 H421 179.932 20.000 3
303 var_11 N34 C35 C27 C28 -150.000 20.000 1
303 CONST_19 C35 C27 C26 C25 180.000 0.000 0
303 CONST_20 C35 C27 C28 C23 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
303 chir_01 C35 C27 N34 C40 negativ
303 chir_02 C40 C35 C42 C46 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
303 plan-1 N18 0.020
303 plan-1 C17 0.020
303 plan-1 H18 0.020
303 plan-1 N19 0.020
303 plan-1 C4 0.020
303 plan-1 H192 0.020
303 plan-1 H191 0.020
303 plan-2 N19 0.020
303 plan-2 C17 0.020
303 plan-2 H191 0.020
303 plan-2 H192 0.020
303 plan-3 C4 0.020
303 plan-3 C17 0.020
303 plan-3 C5 0.020
303 plan-3 C3 0.020
303 plan-3 C2 0.020
303 plan-3 C6 0.020
303 plan-3 H5 0.020
303 plan-3 C10 0.020
303 plan-3 C1 0.020
303 plan-3 C11 0.020
303 plan-3 C12 0.020
303 plan-3 C13 0.020
303 plan-3 H10 0.020
303 plan-3 H11 0.020
303 plan-3 C20 0.020
303 plan-3 H13 0.020
303 plan-3 H2 0.020
303 plan-3 H3 0.020
303 plan-4 C20 0.020
303 plan-4 C12 0.020
303 plan-4 O21 0.020
303 plan-4 N22 0.020
303 plan-4 H22 0.020
303 plan-5 N22 0.020
303 plan-5 C20 0.020
303 plan-5 C23 0.020
303 plan-5 H22 0.020
303 plan-6 C23 0.020
303 plan-6 N22 0.020
303 plan-6 C28 0.020
303 plan-6 C24 0.020
303 plan-6 C27 0.020
303 plan-6 C26 0.020
303 plan-6 C25 0.020
303 plan-6 H28 0.020
303 plan-6 C35 0.020
303 plan-6 C32 0.020
303 plan-6 H25 0.020
303 plan-6 H24 0.020
303 plan-6 H22 0.020
303 plan-7 N34 0.020
303 plan-7 C33 0.020
303 plan-7 C35 0.020
303 plan-7 H34 0.020
# ------------------------------------------------------
|
