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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
NLX NLX '(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLX
#
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
NLX O3 O O 0.000 0.000 0.000 0.000
NLX C6 C C 0.000 -0.981 -0.683 0.168
NLX C7 C CH2 0.000 -1.140 -1.392 1.470
NLX H71 H H 0.000 -0.497 -0.917 2.213
NLX H72 H H 0.000 -0.841 -2.435 1.344
NLX C8 C CH2 0.000 -2.596 -1.330 1.937
NLX H81 H H 0.000 -2.880 -0.293 2.126
NLX H82 H H 0.000 -2.716 -1.911 2.854
NLX C14 C CT 0.000 -3.487 -1.914 0.842
NLX O4 O OH1 0.000 -3.086 -3.254 0.554
NLX HO41 H H 0.000 -3.184 -3.797 1.349
NLX C9 C CH1 0.000 -4.950 -1.900 1.292
NLX H91 H H 0.000 -5.028 -2.542 2.180
NLX C13 C CT 0.000 -3.387 -1.071 -0.419
NLX C5 C CH1 0.000 -1.994 -0.739 -0.938
NLX H51 H H 0.000 -1.685 -1.434 -1.731
NLX O2 O O2 0.000 -2.177 0.614 -1.455
NLX C12 C CR6 0.000 -3.887 0.300 -0.035
NLX C11 C CR6 0.000 -4.866 0.587 0.888
NLX C10 C CH2 0.000 -5.479 -0.528 1.671
NLX H102 H H 0.000 -6.557 -0.492 1.499
NLX H101 H H 0.000 -5.273 -0.336 2.726
NLX C1 C CR16 0.000 -5.183 1.926 1.032
NLX H11 H H 0.000 -5.971 2.224 1.713
NLX C4 C CR6 0.000 -3.127 1.235 -0.723
NLX C3 C CR6 0.000 -3.456 2.586 -0.570
NLX C2 C CR16 0.000 -4.497 2.887 0.307
NLX H21 H H 0.000 -4.783 3.925 0.428
NLX O1 O OH1 0.000 -2.792 3.561 -1.245
NLX HO11 H H 0.000 -3.232 3.724 -2.090
NLX C15 C CH2 0.000 -4.280 -1.656 -1.511
NLX H151 H H 0.000 -3.951 -2.668 -1.759
NLX H152 H H 0.000 -4.235 -1.030 -2.405
NLX C16 C CH2 0.000 -5.721 -1.699 -0.987
NLX H161 H H 0.000 -6.365 -2.146 -1.747
NLX H162 H H 0.000 -6.057 -0.681 -0.780
NLX N1 N NT 1.000 -5.784 -2.498 0.241
NLX C20 C CH3 0.000 -7.176 -2.561 0.707
NLX H203 H H 0.000 -7.211 -3.038 1.651
NLX H202 H H 0.000 -7.564 -1.579 0.792
NLX H201 H H 0.000 -7.756 -3.110 0.012
NLX C17 C CH2 0.000 -5.306 -3.858 -0.040
NLX H171 H H 0.000 -5.235 -4.419 0.894
NLX H172 H H 0.000 -4.321 -3.807 -0.509
NLX C18 C C1 0.000 -6.271 -4.547 -0.969
NLX H181 H H 0.000 -7.314 -4.617 -0.708
NLX C19 C C2 0.000 -5.842 -5.062 -2.094
NLX H192 H H 0.000 -4.801 -4.991 -2.352
NLX H191 H H 0.000 -6.533 -5.553 -2.755
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
NLX O3 n/a C6 START
NLX C6 O3 C7 .
NLX C7 C6 C8 .
NLX H71 C7 . .
NLX H72 C7 . .
NLX C8 C7 C14 .
NLX H81 C8 . .
NLX H82 C8 . .
NLX C14 C8 C13 .
NLX O4 C14 HO41 .
NLX HO41 O4 . .
NLX C9 C14 H91 .
NLX H91 C9 . .
NLX C13 C14 C15 .
NLX C5 C13 O2 .
NLX H51 C5 . .
NLX O2 C5 . .
NLX C12 C13 C4 .
NLX C11 C12 C1 .
NLX C10 C11 H101 .
NLX H102 C10 . .
NLX H101 C10 . .
NLX C1 C11 H11 .
NLX H11 C1 . .
NLX C4 C12 C3 .
NLX C3 C4 O1 .
NLX C2 C3 H21 .
NLX H21 C2 . .
NLX O1 C3 HO11 .
NLX HO11 O1 . .
NLX C15 C13 C16 .
NLX H151 C15 . .
NLX H152 C15 . .
NLX C16 C15 N1 .
NLX H161 C16 . .
NLX H162 C16 . .
NLX N1 C16 C17 .
NLX C20 N1 H201 .
NLX H203 C20 . .
NLX H202 C20 . .
NLX H201 C20 . .
NLX C17 N1 C18 .
NLX H171 C17 . .
NLX H172 C17 . .
NLX C18 C17 C19 .
NLX H181 C18 . .
NLX C19 C18 H191 .
NLX H192 C19 . .
NLX H191 C19 . END
NLX O2 C4 . ADD
NLX N1 C9 . ADD
NLX C1 C2 . ADD
NLX C5 C6 . ADD
NLX C9 C10 . 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
NLX O1 C3 single 1.362 0.020
NLX HO11 O1 single 0.967 0.020
NLX O2 C4 single 1.370 0.020
NLX O2 C5 single 1.426 0.020
NLX C6 O3 double 1.220 0.020
NLX O4 C14 single 1.432 0.020
NLX HO41 O4 single 0.967 0.020
NLX N1 C9 single 1.469 0.020
NLX N1 C16 single 1.469 0.020
NLX C17 N1 single 1.469 0.020
NLX C20 N1 single 1.469 0.020
NLX C1 C2 double 1.390 0.020
NLX C1 C11 single 1.390 0.020
NLX H11 C1 single 1.083 0.020
NLX C2 C3 single 1.390 0.020
NLX H21 C2 single 1.083 0.020
NLX C3 C4 double 1.487 0.020
NLX C4 C12 single 1.487 0.020
NLX C5 C6 single 1.500 0.020
NLX C5 C13 single 1.524 0.020
NLX H51 C5 single 1.099 0.020
NLX C7 C6 single 1.510 0.020
NLX C8 C7 single 1.524 0.020
NLX H71 C7 single 1.092 0.020
NLX H72 C7 single 1.092 0.020
NLX C14 C8 single 1.524 0.020
NLX H81 C8 single 1.092 0.020
NLX H82 C8 single 1.092 0.020
NLX C9 C10 single 1.524 0.020
NLX C9 C14 single 1.524 0.020
NLX H91 C9 single 1.099 0.020
NLX C10 C11 single 1.511 0.020
NLX H101 C10 single 1.092 0.020
NLX H102 C10 single 1.092 0.020
NLX C11 C12 double 1.487 0.020
NLX C12 C13 single 1.500 0.020
NLX C13 C14 single 1.524 0.020
NLX C15 C13 single 1.524 0.020
NLX C16 C15 single 1.524 0.020
NLX H151 C15 single 1.092 0.020
NLX H152 C15 single 1.092 0.020
NLX H161 C16 single 1.092 0.020
NLX H162 C16 single 1.092 0.020
NLX C18 C17 single 1.510 0.020
NLX H171 C17 single 1.092 0.020
NLX H172 C17 single 1.092 0.020
NLX C19 C18 double 1.320 0.020
NLX H181 C18 single 1.077 0.020
NLX H191 C19 single 1.077 0.020
NLX H192 C19 single 1.077 0.020
NLX H201 C20 single 1.059 0.020
NLX H202 C20 single 1.059 0.020
NLX H203 C20 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
NLX O3 C6 C7 120.500 3.000
NLX O3 C6 C5 120.500 3.000
NLX C7 C6 C5 120.000 3.000
NLX C6 C7 H71 109.470 3.000
NLX C6 C7 H72 109.470 3.000
NLX C6 C7 C8 109.470 3.000
NLX H71 C7 H72 107.900 3.000
NLX H71 C7 C8 109.470 3.000
NLX H72 C7 C8 109.470 3.000
NLX C7 C8 H81 109.470 3.000
NLX C7 C8 H82 109.470 3.000
NLX C7 C8 C14 111.000 3.000
NLX H81 C8 H82 107.900 3.000
NLX H81 C8 C14 109.470 3.000
NLX H82 C8 C14 109.470 3.000
NLX C8 C14 O4 109.470 3.000
NLX C8 C14 C9 111.000 3.000
NLX C8 C14 C13 111.000 3.000
NLX O4 C14 C9 109.470 3.000
NLX O4 C14 C13 109.470 3.000
NLX C9 C14 C13 111.000 3.000
NLX C14 O4 HO41 109.470 3.000
NLX C14 C9 H91 108.340 3.000
NLX C14 C9 N1 109.500 3.000
NLX C14 C9 C10 111.000 3.000
NLX N1 C9 C10 109.500 3.000
NLX H91 C9 N1 109.500 3.000
NLX H91 C9 C10 108.340 3.000
NLX C14 C13 C5 111.000 3.000
NLX C14 C13 C12 109.500 3.000
NLX C14 C13 C15 111.000 3.000
NLX C5 C13 C12 109.500 3.000
NLX C5 C13 C15 111.000 3.000
NLX C12 C13 C15 109.500 3.000
NLX C13 C5 H51 108.340 3.000
NLX C13 C5 O2 109.470 3.000
NLX C13 C5 C6 109.470 3.000
NLX H51 C5 O2 109.470 3.000
NLX H51 C5 C6 108.810 3.000
NLX O2 C5 C6 109.470 3.000
NLX C5 O2 C4 120.000 3.000
NLX C13 C12 C11 120.000 3.000
NLX C13 C12 C4 120.000 3.000
NLX C11 C12 C4 120.000 3.000
NLX C12 C11 C10 120.000 3.000
NLX C12 C11 C1 120.000 3.000
NLX C10 C11 C1 120.000 3.000
NLX C11 C10 H102 109.470 3.000
NLX C11 C10 H101 109.470 3.000
NLX C11 C10 C9 109.470 3.000
NLX H102 C10 H101 107.900 3.000
NLX H102 C10 C9 109.470 3.000
NLX H101 C10 C9 109.470 3.000
NLX C11 C1 H11 120.000 3.000
NLX C11 C1 C2 120.000 3.000
NLX H11 C1 C2 120.000 3.000
NLX C12 C4 C3 120.000 3.000
NLX C12 C4 O2 120.000 3.000
NLX C3 C4 O2 120.000 3.000
NLX C4 C3 C2 120.000 3.000
NLX C4 C3 O1 120.000 3.000
NLX C2 C3 O1 120.000 3.000
NLX C3 C2 H21 120.000 3.000
NLX C3 C2 C1 120.000 3.000
NLX H21 C2 C1 120.000 3.000
NLX C3 O1 HO11 109.470 3.000
NLX C13 C15 H151 109.470 3.000
NLX C13 C15 H152 109.470 3.000
NLX C13 C15 C16 111.000 3.000
NLX H151 C15 H152 107.900 3.000
NLX H151 C15 C16 109.470 3.000
NLX H152 C15 C16 109.470 3.000
NLX C15 C16 H161 109.470 3.000
NLX C15 C16 H162 109.470 3.000
NLX C15 C16 N1 109.470 3.000
NLX H161 C16 H162 107.900 3.000
NLX H161 C16 N1 109.470 3.000
NLX H162 C16 N1 109.470 3.000
NLX C16 N1 C20 109.470 3.000
NLX C16 N1 C17 109.470 3.000
NLX C16 N1 C9 109.470 3.000
NLX C20 N1 C17 109.470 3.000
NLX C20 N1 C9 109.470 3.000
NLX C17 N1 C9 109.470 3.000
NLX N1 C20 H203 109.470 3.000
NLX N1 C20 H202 109.470 3.000
NLX N1 C20 H201 109.470 3.000
NLX H203 C20 H202 109.470 3.000
NLX H203 C20 H201 109.470 3.000
NLX H202 C20 H201 109.470 3.000
NLX N1 C17 H171 109.470 3.000
NLX N1 C17 H172 109.470 3.000
NLX N1 C17 C18 109.500 3.000
NLX H171 C17 H172 107.900 3.000
NLX H171 C17 C18 109.470 3.000
NLX H172 C17 C18 109.470 3.000
NLX C17 C18 H181 120.000 3.000
NLX C17 C18 C19 120.000 3.000
NLX H181 C18 C19 120.000 3.000
NLX C18 C19 H192 120.000 3.000
NLX C18 C19 H191 120.000 3.000
NLX H192 C19 H191 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
NLX var_1 O3 C6 C7 C8 150.000 20.000 3
NLX var_2 C6 C7 C8 C14 60.000 20.000 3
NLX var_3 C7 C8 C14 C13 -60.000 20.000 1
NLX var_4 C8 C14 O4 HO41 61.120 20.000 1
NLX var_5 C8 C14 C9 N1 180.000 20.000 1
NLX var_6 C14 C9 C10 C11 32.247 20.000 3
NLX var_7 C8 C14 C13 C15 180.000 20.000 1
NLX var_8 C14 C13 C5 O2 -150.000 20.000 1
NLX var_9 C13 C5 C6 O3 -150.000 20.000 3
NLX var_10 C13 C5 O2 C4 30.000 20.000 1
NLX var_11 C5 O2 C4 C12 -30.000 20.000 1
NLX var_12 C14 C13 C12 C4 150.000 20.000 1
NLX CONST_1 C13 C12 C11 C1 180.000 0.000 0
NLX var_13 C12 C11 C10 C9 -2.174 20.000 2
NLX CONST_2 C12 C11 C1 C2 0.000 0.000 0
NLX CONST_3 C11 C1 C2 C3 0.000 0.000 0
NLX CONST_4 C13 C12 C4 C3 180.000 0.000 0
NLX CONST_5 C12 C4 C3 O1 180.000 0.000 0
NLX CONST_6 C4 C3 C2 C1 0.000 0.000 0
NLX var_14 C4 C3 O1 HO11 90.003 20.000 1
NLX var_15 C14 C13 C15 C16 60.000 20.000 1
NLX var_16 C13 C15 C16 N1 -60.000 20.000 3
NLX var_17 C15 C16 N1 C17 -60.000 20.000 1
NLX var_18 C16 N1 C9 C14 -60.000 20.000 1
NLX var_19 C16 N1 C20 H201 66.602 20.000 1
NLX var_20 C16 N1 C17 C18 -66.880 20.000 1
NLX var_21 N1 C17 C18 C19 125.020 20.000 1
NLX CONST_7 C17 C18 C19 H191 179.998 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
NLX chir_01 N1 C9 C16 C17 negativ
NLX chir_02 C5 O2 C6 C13 negativ
NLX chir_03 C9 N1 C10 C14 positiv
NLX chir_04 C13 C5 C12 C14 positiv
NLX chir_05 C14 O4 C8 C9 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
NLX plan-1 C1 0.020
NLX plan-1 C2 0.020
NLX plan-1 C11 0.020
NLX plan-1 H11 0.020
NLX plan-1 C3 0.020
NLX plan-1 C4 0.020
NLX plan-1 C12 0.020
NLX plan-1 H21 0.020
NLX plan-1 O1 0.020
NLX plan-1 O2 0.020
NLX plan-1 C10 0.020
NLX plan-1 C13 0.020
NLX plan-2 C6 0.020
NLX plan-2 O3 0.020
NLX plan-2 C5 0.020
NLX plan-2 C7 0.020
NLX plan-3 C18 0.020
NLX plan-3 C17 0.020
NLX plan-3 C19 0.020
NLX plan-3 H181 0.020
NLX plan-3 H191 0.020
NLX plan-3 H192 0.020
# ------------------------------------------------------
|
