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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
NOX NOX 'N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIP' non-polymer 49 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOX
#
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
NOX O24 O OC -0.500 0.000 0.000 0.000
NOX C22 C C 0.000 0.179 1.051 0.655
NOX O23 O OC -0.500 1.336 1.394 0.985
NOX C21 C CH2 0.000 -1.001 1.902 1.049
NOX H211 H H 0.000 -0.888 2.900 0.619
NOX H212 H H 0.000 -1.047 1.979 2.137
NOX C20 C CH2 0.000 -2.288 1.263 0.526
NOX H201 H H 0.000 -2.399 0.265 0.955
NOX H202 H H 0.000 -2.240 1.186 -0.562
NOX C19 C CH2 0.000 -3.486 2.128 0.925
NOX H191 H H 0.000 -3.373 3.125 0.495
NOX H192 H H 0.000 -3.531 2.205 2.014
NOX C17 C C 0.000 -4.754 1.497 0.411
NOX O18 O O 0.000 -4.706 0.459 -0.215
NOX N16 N NH1 0.000 -5.944 2.088 0.645
NOX HN6 H H 0.000 -5.979 2.993 1.091
NOX C13 C CR6 0.000 -7.129 1.446 0.270
NOX C12 C CR16 0.000 -7.244 0.068 0.395
NOX H12 H H 0.000 -6.416 -0.512 0.783
NOX C11 C CR16 0.000 -8.415 -0.562 0.024
NOX H11 H H 0.000 -8.506 -1.636 0.122
NOX C14 C CR16 0.000 -8.195 2.187 -0.223
NOX H14 H H 0.000 -8.111 3.263 -0.314
NOX C15 C CR16 0.000 -9.362 1.550 -0.598
NOX H15 H H 0.000 -10.191 2.126 -0.991
NOX C10 C CR6 0.000 -9.473 0.178 -0.471
NOX C9 C CH2 0.000 -10.750 -0.514 -0.876
NOX H91 H H 0.000 -10.523 -1.525 -1.219
NOX H92 H H 0.000 -11.226 0.046 -1.683
NOX C8 C CH2 0.000 -11.695 -0.582 0.327
NOX H81 H H 0.000 -11.921 0.430 0.670
NOX H82 H H 0.000 -11.217 -1.141 1.134
NOX N1 N NT 1.000 -12.940 -1.256 -0.067
NOX O7 O O -1.000 -12.651 -2.647 -0.414
NOX C6 C CH2 0.000 -13.890 -1.218 1.051
NOX H61 H H 0.000 -14.146 -0.180 1.273
NOX H62 H H 0.000 -13.432 -1.674 1.931
NOX C5 C CH2 0.000 -15.157 -1.989 0.676
NOX H51 H H 0.000 -15.863 -1.960 1.508
NOX H52 H H 0.000 -14.900 -3.027 0.453
NOX C4 C CH2 0.000 -15.793 -1.343 -0.558
NOX H41 H H 0.000 -16.099 -0.321 -0.320
NOX H42 H H 0.000 -16.668 -1.920 -0.865
NOX C3 C CH2 0.000 -14.769 -1.319 -1.696
NOX H31 H H 0.000 -15.197 -0.811 -2.563
NOX H32 H H 0.000 -14.504 -2.343 -1.970
NOX C2 C CH2 0.000 -13.516 -0.573 -1.231
NOX H22 H H 0.000 -13.785 0.450 -0.959
NOX H21 H H 0.000 -12.785 -0.552 -2.042
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
NOX O24 n/a C22 START
NOX C22 O24 C21 .
NOX O23 C22 . .
NOX C21 C22 C20 .
NOX H211 C21 . .
NOX H212 C21 . .
NOX C20 C21 C19 .
NOX H201 C20 . .
NOX H202 C20 . .
NOX C19 C20 C17 .
NOX H191 C19 . .
NOX H192 C19 . .
NOX C17 C19 N16 .
NOX O18 C17 . .
NOX N16 C17 C13 .
NOX HN6 N16 . .
NOX C13 N16 C14 .
NOX C12 C13 C11 .
NOX H12 C12 . .
NOX C11 C12 H11 .
NOX H11 C11 . .
NOX C14 C13 C15 .
NOX H14 C14 . .
NOX C15 C14 C10 .
NOX H15 C15 . .
NOX C10 C15 C9 .
NOX C9 C10 C8 .
NOX H91 C9 . .
NOX H92 C9 . .
NOX C8 C9 N1 .
NOX H81 C8 . .
NOX H82 C8 . .
NOX N1 C8 C6 .
NOX O7 N1 . .
NOX C6 N1 C5 .
NOX H61 C6 . .
NOX H62 C6 . .
NOX C5 C6 C4 .
NOX H51 C5 . .
NOX H52 C5 . .
NOX C4 C5 C3 .
NOX H41 C4 . .
NOX H42 C4 . .
NOX C3 C4 C2 .
NOX H31 C3 . .
NOX H32 C3 . .
NOX C2 C3 H21 .
NOX H22 C2 . .
NOX H21 C2 . END
NOX N1 C2 . ADD
NOX C10 C11 . 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
NOX N1 C2 single 1.469 0.020
NOX C6 N1 single 1.469 0.020
NOX O7 N1 single 1.250 0.020
NOX N1 C8 single 1.469 0.020
NOX C2 C3 single 1.524 0.020
NOX H21 C2 single 1.092 0.020
NOX H22 C2 single 1.092 0.020
NOX C3 C4 single 1.524 0.020
NOX H31 C3 single 1.092 0.020
NOX H32 C3 single 1.092 0.020
NOX C4 C5 single 1.524 0.020
NOX H41 C4 single 1.092 0.020
NOX H42 C4 single 1.092 0.020
NOX C5 C6 single 1.524 0.020
NOX H51 C5 single 1.092 0.020
NOX H52 C5 single 1.092 0.020
NOX H61 C6 single 1.092 0.020
NOX H62 C6 single 1.092 0.020
NOX C8 C9 single 1.524 0.020
NOX H81 C8 single 1.092 0.020
NOX H82 C8 single 1.092 0.020
NOX C9 C10 single 1.511 0.020
NOX H91 C9 single 1.092 0.020
NOX H92 C9 single 1.092 0.020
NOX C10 C11 double 1.390 0.020
NOX C10 C15 single 1.390 0.020
NOX C11 C12 single 1.390 0.020
NOX H11 C11 single 1.083 0.020
NOX C12 C13 double 1.390 0.020
NOX H12 C12 single 1.083 0.020
NOX C14 C13 single 1.390 0.020
NOX C13 N16 single 1.350 0.020
NOX C15 C14 double 1.390 0.020
NOX H14 C14 single 1.083 0.020
NOX H15 C15 single 1.083 0.020
NOX N16 C17 single 1.330 0.020
NOX HN6 N16 single 1.010 0.020
NOX O18 C17 double 1.220 0.020
NOX C17 C19 single 1.510 0.020
NOX C19 C20 single 1.524 0.020
NOX H191 C19 single 1.092 0.020
NOX H192 C19 single 1.092 0.020
NOX C20 C21 single 1.524 0.020
NOX H201 C20 single 1.092 0.020
NOX H202 C20 single 1.092 0.020
NOX C21 C22 single 1.510 0.020
NOX H211 C21 single 1.092 0.020
NOX H212 C21 single 1.092 0.020
NOX O23 C22 deloc 1.250 0.020
NOX C22 O24 deloc 1.250 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
NOX O24 C22 O23 123.000 3.000
NOX O24 C22 C21 118.500 3.000
NOX O23 C22 C21 118.500 3.000
NOX C22 C21 H211 109.470 3.000
NOX C22 C21 H212 109.470 3.000
NOX C22 C21 C20 109.470 3.000
NOX H211 C21 H212 107.900 3.000
NOX H211 C21 C20 109.470 3.000
NOX H212 C21 C20 109.470 3.000
NOX C21 C20 H201 109.470 3.000
NOX C21 C20 H202 109.470 3.000
NOX C21 C20 C19 111.000 3.000
NOX H201 C20 H202 107.900 3.000
NOX H201 C20 C19 109.470 3.000
NOX H202 C20 C19 109.470 3.000
NOX C20 C19 H191 109.470 3.000
NOX C20 C19 H192 109.470 3.000
NOX C20 C19 C17 109.470 3.000
NOX H191 C19 H192 107.900 3.000
NOX H191 C19 C17 109.470 3.000
NOX H192 C19 C17 109.470 3.000
NOX C19 C17 O18 120.500 3.000
NOX C19 C17 N16 116.500 3.000
NOX O18 C17 N16 123.000 3.000
NOX C17 N16 HN6 120.000 3.000
NOX C17 N16 C13 120.000 3.000
NOX HN6 N16 C13 120.000 3.000
NOX N16 C13 C12 120.000 3.000
NOX N16 C13 C14 120.000 3.000
NOX C12 C13 C14 120.000 3.000
NOX C13 C12 H12 120.000 3.000
NOX C13 C12 C11 120.000 3.000
NOX H12 C12 C11 120.000 3.000
NOX C12 C11 H11 120.000 3.000
NOX C12 C11 C10 120.000 3.000
NOX H11 C11 C10 120.000 3.000
NOX C13 C14 H14 120.000 3.000
NOX C13 C14 C15 120.000 3.000
NOX H14 C14 C15 120.000 3.000
NOX C14 C15 H15 120.000 3.000
NOX C14 C15 C10 120.000 3.000
NOX H15 C15 C10 120.000 3.000
NOX C15 C10 C9 120.000 3.000
NOX C15 C10 C11 120.000 3.000
NOX C9 C10 C11 120.000 3.000
NOX C10 C9 H91 109.470 3.000
NOX C10 C9 H92 109.470 3.000
NOX C10 C9 C8 109.470 3.000
NOX H91 C9 H92 107.900 3.000
NOX H91 C9 C8 109.470 3.000
NOX H92 C9 C8 109.470 3.000
NOX C9 C8 H81 109.470 3.000
NOX C9 C8 H82 109.470 3.000
NOX C9 C8 N1 109.470 3.000
NOX H81 C8 H82 107.900 3.000
NOX H81 C8 N1 109.470 3.000
NOX H82 C8 N1 109.470 3.000
NOX C8 N1 O7 109.500 3.000
NOX C8 N1 C6 109.470 3.000
NOX C8 N1 C2 109.470 3.000
NOX O7 N1 C6 109.500 3.000
NOX O7 N1 C2 109.500 3.000
NOX C6 N1 C2 109.470 3.000
NOX N1 C6 H61 109.470 3.000
NOX N1 C6 H62 109.470 3.000
NOX N1 C6 C5 109.470 3.000
NOX H61 C6 H62 107.900 3.000
NOX H61 C6 C5 109.470 3.000
NOX H62 C6 C5 109.470 3.000
NOX C6 C5 H51 109.470 3.000
NOX C6 C5 H52 109.470 3.000
NOX C6 C5 C4 111.000 3.000
NOX H51 C5 H52 107.900 3.000
NOX H51 C5 C4 109.470 3.000
NOX H52 C5 C4 109.470 3.000
NOX C5 C4 H41 109.470 3.000
NOX C5 C4 H42 109.470 3.000
NOX C5 C4 C3 111.000 3.000
NOX H41 C4 H42 107.900 3.000
NOX H41 C4 C3 109.470 3.000
NOX H42 C4 C3 109.470 3.000
NOX C4 C3 H31 109.470 3.000
NOX C4 C3 H32 109.470 3.000
NOX C4 C3 C2 111.000 3.000
NOX H31 C3 H32 107.900 3.000
NOX H31 C3 C2 109.470 3.000
NOX H32 C3 C2 109.470 3.000
NOX C3 C2 H22 109.470 3.000
NOX C3 C2 H21 109.470 3.000
NOX C3 C2 N1 109.470 3.000
NOX H22 C2 H21 107.900 3.000
NOX H22 C2 N1 109.470 3.000
NOX H21 C2 N1 109.470 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
NOX var_1 O24 C22 C21 C20 -0.073 20.000 3
NOX var_2 C22 C21 C20 C19 -179.980 20.000 3
NOX var_3 C21 C20 C19 C17 -179.962 20.000 3
NOX var_4 C20 C19 C17 N16 -179.991 20.000 3
NOX CONST_1 C19 C17 N16 C13 180.000 0.000 0
NOX var_5 C17 N16 C13 C14 -143.009 20.000 1
NOX CONST_2 N16 C13 C12 C11 180.000 0.000 0
NOX CONST_3 C13 C12 C11 C10 0.000 0.000 0
NOX CONST_4 N16 C13 C14 C15 180.000 0.000 0
NOX CONST_5 C13 C14 C15 C10 0.000 0.000 0
NOX CONST_6 C14 C15 C10 C9 180.000 0.000 0
NOX CONST_7 C15 C10 C11 C12 0.000 0.000 0
NOX var_6 C15 C10 C9 C8 -89.997 20.000 2
NOX var_7 C10 C9 C8 N1 179.995 20.000 3
NOX var_8 C9 C8 N1 C6 -175.139 20.000 1
NOX var_9 C8 N1 C2 C3 180.000 20.000 1
NOX var_10 C8 N1 C6 C5 180.000 20.000 1
NOX var_11 N1 C6 C5 C4 -60.000 20.000 3
NOX var_12 C6 C5 C4 C3 60.000 20.000 3
NOX var_13 C5 C4 C3 C2 -60.000 20.000 3
NOX var_14 C4 C3 C2 N1 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
NOX chir_01 N1 C2 C6 O7 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
NOX plan-1 C10 0.020
NOX plan-1 C9 0.020
NOX plan-1 C11 0.020
NOX plan-1 C15 0.020
NOX plan-1 C12 0.020
NOX plan-1 C13 0.020
NOX plan-1 C14 0.020
NOX plan-1 H11 0.020
NOX plan-1 H12 0.020
NOX plan-1 N16 0.020
NOX plan-1 H14 0.020
NOX plan-1 H15 0.020
NOX plan-1 HN6 0.020
NOX plan-2 N16 0.020
NOX plan-2 C13 0.020
NOX plan-2 C17 0.020
NOX plan-2 HN6 0.020
NOX plan-3 C17 0.020
NOX plan-3 N16 0.020
NOX plan-3 O18 0.020
NOX plan-3 C19 0.020
NOX plan-3 HN6 0.020
NOX plan-4 C22 0.020
NOX plan-4 C21 0.020
NOX plan-4 O23 0.020
NOX plan-4 O24 0.020
# ------------------------------------------------------
|
