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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
NVC NVC 'N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NVC
#
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
NVC O39 O O 0.000 0.000 0.000 0.000
NVC C37 C C1 0.000 -1.129 0.379 0.228
NVC H37 H H 0.000 -1.667 0.947 -0.513
NVC N34 N N 0.000 -1.711 0.089 1.409
NVC O35 O OH1 0.000 -1.003 -0.656 2.384
NVC HO35 H H 0.000 -0.122 -0.880 2.049
NVC C31 C CH2 0.000 -3.075 0.547 1.685
NVC H31 H H 0.000 -3.182 1.584 1.362
NVC H31A H H 0.000 -3.271 0.478 2.757
NVC C29 C CH1 0.000 -4.070 -0.331 0.925
NVC H29 H H 0.000 -3.836 -0.306 -0.148
NVC C40 C CH2 0.000 -3.973 -1.771 1.434
NVC H40 H H 0.000 -4.318 -1.816 2.469
NVC H40A H H 0.000 -2.934 -2.105 1.383
NVC C43 C CH2 0.000 -4.844 -2.679 0.565
NVC H43 H H 0.000 -4.449 -2.696 -0.453
NVC H43A H H 0.000 -5.867 -2.295 0.550
NVC C46 C CH2 0.000 -4.838 -4.096 1.140
NVC H46 H H 0.000 -5.234 -4.077 2.158
NVC H46A H H 0.000 -3.815 -4.477 1.156
NVC C49 C CH3 0.000 -5.708 -5.005 0.270
NVC H49B H H 0.000 -6.703 -4.636 0.253
NVC H49A H H 0.000 -5.326 -5.026 -0.718
NVC H49 H H 0.000 -5.706 -5.988 0.668
NVC C27 C C 0.000 -5.468 0.187 1.147
NVC O28 O O 0.000 -6.305 -0.526 1.662
NVC N17 N N 0.000 -5.791 1.439 0.768
NVC C18 C CH2 0.000 -4.876 2.409 0.141
NVC H18 H H 0.000 -4.188 1.925 -0.555
NVC H18A H H 0.000 -4.306 2.968 0.886
NVC C21 C CH2 0.000 -5.803 3.380 -0.638
NVC H21 H H 0.000 -6.135 2.982 -1.599
NVC H21A H H 0.000 -5.366 4.369 -0.786
NVC C24 C CH2 0.000 -7.015 3.487 0.326
NVC H24 H H 0.000 -7.945 3.730 -0.194
NVC H24A H H 0.000 -6.850 4.208 1.129
NVC C15 C CH1 0.000 -7.113 2.067 0.919
NVC H15 H H 0.000 -7.381 2.123 1.984
NVC C3 C CR5 0.000 -8.147 1.267 0.171
NVC N4 N NRD5 0.000 -8.001 0.807 -1.035
NVC C5 C CR56 0.000 -9.129 0.134 -1.387
NVC C13 C CR16 0.000 -9.526 -0.554 -2.536
NVC H13 H H 0.000 -8.856 -0.627 -3.384
NVC C11 C CR16 0.000 -10.771 -1.139 -2.587
NVC H11 H H 0.000 -11.079 -1.673 -3.477
NVC C9 C CR16 0.000 -11.634 -1.048 -1.504
NVC H9 H H 0.000 -12.612 -1.511 -1.556
NVC C7 C CR16 0.000 -11.256 -0.372 -0.362
NVC H7 H H 0.000 -11.934 -0.306 0.479
NVC C6 C CR56 0.000 -10.005 0.222 -0.295
NVC O1 O O2 0.000 -9.356 0.935 0.652
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
NVC O39 n/a C37 START
NVC C37 O39 N34 .
NVC H37 C37 . .
NVC N34 C37 C31 .
NVC O35 N34 HO35 .
NVC HO35 O35 . .
NVC C31 N34 C29 .
NVC H31 C31 . .
NVC H31A C31 . .
NVC C29 C31 C27 .
NVC H29 C29 . .
NVC C40 C29 C43 .
NVC H40 C40 . .
NVC H40A C40 . .
NVC C43 C40 C46 .
NVC H43 C43 . .
NVC H43A C43 . .
NVC C46 C43 C49 .
NVC H46 C46 . .
NVC H46A C46 . .
NVC C49 C46 H49 .
NVC H49B C49 . .
NVC H49A C49 . .
NVC H49 C49 . .
NVC C27 C29 N17 .
NVC O28 C27 . .
NVC N17 C27 C18 .
NVC C18 N17 C21 .
NVC H18 C18 . .
NVC H18A C18 . .
NVC C21 C18 C24 .
NVC H21 C21 . .
NVC H21A C21 . .
NVC C24 C21 C15 .
NVC H24 C24 . .
NVC H24A C24 . .
NVC C15 C24 C3 .
NVC H15 C15 . .
NVC C3 C15 N4 .
NVC N4 C3 C5 .
NVC C5 N4 C13 .
NVC C13 C5 C11 .
NVC H13 C13 . .
NVC C11 C13 C9 .
NVC H11 C11 . .
NVC C9 C11 C7 .
NVC H9 C9 . .
NVC C7 C9 C6 .
NVC H7 C7 . .
NVC C6 C7 O1 .
NVC O1 C6 . END
NVC N17 C15 . ADD
NVC C3 O1 . ADD
NVC C6 C5 . 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
NVC O28 C27 double 1.220 0.020
NVC C27 C29 single 1.500 0.020
NVC N17 C27 single 1.330 0.020
NVC C40 C29 single 1.524 0.020
NVC C29 C31 single 1.524 0.020
NVC C43 C40 single 1.524 0.020
NVC C46 C43 single 1.524 0.020
NVC C49 C46 single 1.513 0.020
NVC C31 N34 single 1.455 0.020
NVC O35 N34 single 1.392 0.020
NVC N34 C37 single 1.260 0.020
NVC C37 O39 double 1.220 0.020
NVC N17 C15 single 1.455 0.020
NVC C18 N17 single 1.455 0.020
NVC C15 C24 single 1.524 0.020
NVC C3 C15 single 1.480 0.020
NVC C24 C21 single 1.524 0.020
NVC C21 C18 single 1.524 0.020
NVC C3 O1 single 1.370 0.020
NVC N4 C3 double 1.350 0.020
NVC O1 C6 single 1.329 0.020
NVC C6 C5 double 1.490 0.020
NVC C6 C7 single 1.390 0.020
NVC C5 N4 single 1.350 0.020
NVC C13 C5 single 1.390 0.020
NVC C7 C9 double 1.390 0.020
NVC C9 C11 single 1.390 0.020
NVC C11 C13 double 1.390 0.020
NVC H29 C29 single 1.099 0.020
NVC H40 C40 single 1.092 0.020
NVC H40A C40 single 1.092 0.020
NVC H43 C43 single 1.092 0.020
NVC H43A C43 single 1.092 0.020
NVC H46 C46 single 1.092 0.020
NVC H46A C46 single 1.092 0.020
NVC H49 C49 single 1.059 0.020
NVC H49A C49 single 1.059 0.020
NVC H49B C49 single 1.059 0.020
NVC H31 C31 single 1.092 0.020
NVC H31A C31 single 1.092 0.020
NVC HO35 O35 single 0.967 0.020
NVC H37 C37 single 1.077 0.020
NVC H15 C15 single 1.099 0.020
NVC H24 C24 single 1.092 0.020
NVC H24A C24 single 1.092 0.020
NVC H21 C21 single 1.092 0.020
NVC H21A C21 single 1.092 0.020
NVC H18 C18 single 1.092 0.020
NVC H18A C18 single 1.092 0.020
NVC H7 C7 single 1.083 0.020
NVC H9 C9 single 1.083 0.020
NVC H11 C11 single 1.083 0.020
NVC H13 C13 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
NVC O39 C37 H37 123.000 3.000
NVC O39 C37 N34 120.000 3.000
NVC H37 C37 N34 120.000 3.000
NVC C37 N34 O35 120.000 3.000
NVC C37 N34 C31 120.000 3.000
NVC O35 N34 C31 120.000 3.000
NVC N34 O35 HO35 109.470 3.000
NVC N34 C31 H31 109.470 3.000
NVC N34 C31 H31A 109.470 3.000
NVC N34 C31 C29 105.000 3.000
NVC H31 C31 H31A 107.900 3.000
NVC H31 C31 C29 109.470 3.000
NVC H31A C31 C29 109.470 3.000
NVC C31 C29 H29 108.340 3.000
NVC C31 C29 C40 109.470 3.000
NVC C31 C29 C27 109.470 3.000
NVC H29 C29 C40 108.340 3.000
NVC H29 C29 C27 108.810 3.000
NVC C40 C29 C27 109.470 3.000
NVC C29 C40 H40 109.470 3.000
NVC C29 C40 H40A 109.470 3.000
NVC C29 C40 C43 111.000 3.000
NVC H40 C40 H40A 107.900 3.000
NVC H40 C40 C43 109.470 3.000
NVC H40A C40 C43 109.470 3.000
NVC C40 C43 H43 109.470 3.000
NVC C40 C43 H43A 109.470 3.000
NVC C40 C43 C46 111.000 3.000
NVC H43 C43 H43A 107.900 3.000
NVC H43 C43 C46 109.470 3.000
NVC H43A C43 C46 109.470 3.000
NVC C43 C46 H46 109.470 3.000
NVC C43 C46 H46A 109.470 3.000
NVC C43 C46 C49 111.000 3.000
NVC H46 C46 H46A 107.900 3.000
NVC H46 C46 C49 109.470 3.000
NVC H46A C46 C49 109.470 3.000
NVC C46 C49 H49B 109.470 3.000
NVC C46 C49 H49A 109.470 3.000
NVC C46 C49 H49 109.470 3.000
NVC H49B C49 H49A 109.470 3.000
NVC H49B C49 H49 109.470 3.000
NVC H49A C49 H49 109.470 3.000
NVC C29 C27 O28 120.500 3.000
NVC C29 C27 N17 116.500 3.000
NVC O28 C27 N17 123.000 3.000
NVC C27 N17 C18 127.000 3.000
NVC C27 N17 C15 121.000 3.000
NVC C18 N17 C15 112.000 3.000
NVC N17 C18 H18 109.470 3.000
NVC N17 C18 H18A 109.470 3.000
NVC N17 C18 C21 105.000 3.000
NVC H18 C18 H18A 107.900 3.000
NVC H18 C18 C21 109.470 3.000
NVC H18A C18 C21 109.470 3.000
NVC C18 C21 H21 109.470 3.000
NVC C18 C21 H21A 109.470 3.000
NVC C18 C21 C24 111.000 3.000
NVC H21 C21 H21A 107.900 3.000
NVC H21 C21 C24 109.470 3.000
NVC H21A C21 C24 109.470 3.000
NVC C21 C24 H24 109.470 3.000
NVC C21 C24 H24A 109.470 3.000
NVC C21 C24 C15 111.000 3.000
NVC H24 C24 H24A 107.900 3.000
NVC H24 C24 C15 109.470 3.000
NVC H24A C24 C15 109.470 3.000
NVC C24 C15 H15 108.340 3.000
NVC C24 C15 C3 109.470 3.000
NVC C24 C15 N17 105.000 3.000
NVC H15 C15 C3 109.470 3.000
NVC H15 C15 N17 109.470 3.000
NVC C3 C15 N17 109.500 3.000
NVC C15 C3 N4 126.000 3.000
NVC C15 C3 O1 108.000 3.000
NVC N4 C3 O1 108.000 3.000
NVC C3 N4 C5 108.000 3.000
NVC N4 C5 C13 132.000 3.000
NVC N4 C5 C6 108.000 3.000
NVC C13 C5 C6 120.000 3.000
NVC C5 C13 H13 120.000 3.000
NVC C5 C13 C11 120.000 3.000
NVC H13 C13 C11 120.000 3.000
NVC C13 C11 H11 120.000 3.000
NVC C13 C11 C9 120.000 3.000
NVC H11 C11 C9 120.000 3.000
NVC C11 C9 H9 120.000 3.000
NVC C11 C9 C7 120.000 3.000
NVC H9 C9 C7 120.000 3.000
NVC C9 C7 H7 120.000 3.000
NVC C9 C7 C6 120.000 3.000
NVC H7 C7 C6 120.000 3.000
NVC C7 C6 O1 120.000 3.000
NVC C7 C6 C5 120.000 3.000
NVC O1 C6 C5 120.000 3.000
NVC C6 O1 C3 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
NVC var_1 O39 C37 N34 C31 -179.997 20.000 1
NVC var_2 C37 N34 O35 HO35 -0.052 20.000 1
NVC var_3 C37 N34 C31 C29 76.007 20.000 1
NVC var_4 N34 C31 C29 C27 -176.822 20.000 3
NVC var_5 C31 C29 C40 C43 -173.327 20.000 3
NVC var_6 C29 C40 C43 C46 -175.402 20.000 3
NVC var_7 C40 C43 C46 C49 -179.938 20.000 3
NVC var_8 C43 C46 C49 H49 -179.966 20.000 3
NVC var_9 C31 C29 C27 N17 60.251 20.000 3
NVC CONST_1 C29 C27 N17 C18 0.000 0.000 0
NVC var_10 C27 N17 C15 C24 180.000 20.000 3
NVC var_11 C27 N17 C18 C21 150.000 20.000 1
NVC var_12 N17 C18 C21 C24 30.000 20.000 3
NVC var_13 C18 C21 C24 C15 -30.000 20.000 3
NVC var_14 C21 C24 C15 C3 -90.000 20.000 3
NVC var_15 C24 C15 C3 N4 72.487 20.000 1
NVC CONST_2 C15 C3 O1 C6 180.000 0.000 0
NVC CONST_3 C15 C3 N4 C5 180.000 0.000 0
NVC CONST_4 C3 N4 C5 C13 180.000 0.000 0
NVC CONST_5 N4 C5 C13 C11 180.000 0.000 0
NVC CONST_6 C5 C13 C11 C9 0.000 0.000 0
NVC CONST_7 C13 C11 C9 C7 0.000 0.000 0
NVC CONST_8 C11 C9 C7 C6 0.000 0.000 0
NVC CONST_9 C9 C7 C6 O1 180.000 0.000 0
NVC CONST_10 C7 C6 C5 N4 180.000 0.000 0
NVC CONST_11 C7 C6 O1 C3 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
NVC chir_01 C29 C27 C40 C31 positiv
NVC chir_02 C15 N17 C24 C3 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
NVC plan-1 C27 0.020
NVC plan-1 O28 0.020
NVC plan-1 C29 0.020
NVC plan-1 N17 0.020
NVC plan-2 N34 0.020
NVC plan-2 C31 0.020
NVC plan-2 O35 0.020
NVC plan-2 C37 0.020
NVC plan-2 H37 0.020
NVC plan-3 C37 0.020
NVC plan-3 N34 0.020
NVC plan-3 O39 0.020
NVC plan-3 H37 0.020
NVC plan-4 N17 0.020
NVC plan-4 C27 0.020
NVC plan-4 C15 0.020
NVC plan-4 C18 0.020
NVC plan-5 C3 0.020
NVC plan-5 C15 0.020
NVC plan-5 O1 0.020
NVC plan-5 N4 0.020
NVC plan-5 C5 0.020
NVC plan-5 C6 0.020
NVC plan-5 C7 0.020
NVC plan-5 C9 0.020
NVC plan-5 C11 0.020
NVC plan-5 C13 0.020
NVC plan-5 H7 0.020
NVC plan-5 H9 0.020
NVC plan-5 H11 0.020
NVC plan-5 H13 0.020
# ------------------------------------------------------
|
