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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
LX0 LX0 '4-(4-amino-6-{[(1R)-1-naphthalen-2-y' non-polymer 55 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LX0
#
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
LX0 O2 O OC -0.500 0.000 0.000 0.000
LX0 C1 C C 0.000 -0.968 -0.775 0.163
LX0 O3 O OC -0.500 -0.784 -2.012 0.183
LX0 C4 C CH1 0.000 -2.358 -0.217 0.337
LX0 H4 H H 0.000 -2.891 -0.794 1.105
LX0 N5 N NH2 0.000 -2.272 1.190 0.753
LX0 HN5A H H 0.000 -2.630 1.923 0.153
LX0 HN5 H H 0.000 -1.854 1.435 1.643
LX0 C6 C CH2 0.000 -3.115 -0.312 -0.989
LX0 H6 H H 0.000 -3.100 -1.344 -1.344
LX0 H6A H H 0.000 -2.635 0.333 -1.729
LX0 C7 C CR6 0.000 -4.541 0.131 -0.786
LX0 C8 C CR16 0.000 -5.508 -0.796 -0.440
LX0 H8 H H 0.000 -5.239 -1.838 -0.320
LX0 C9 C CR16 0.000 -6.814 -0.395 -0.247
LX0 H9 H H 0.000 -7.569 -1.120 0.033
LX0 C10 C CR6 0.000 -7.161 0.945 -0.413
LX0 C11 C CR16 0.000 -6.184 1.873 -0.768
LX0 H11 H H 0.000 -6.448 2.915 -0.899
LX0 C12 C CR16 0.000 -4.879 1.462 -0.953
LX0 H12 H H 0.000 -4.119 2.183 -1.230
LX0 C13 C CR6 0.000 -8.564 1.380 -0.213
LX0 N14 N NRD6 0.000 -8.891 2.660 -0.367
LX0 C15 C CR6 0.000 -10.151 3.050 -0.193
LX0 N19 N NH2 0.000 -10.491 4.377 -0.358
LX0 HN1A H H 0.000 -9.787 5.061 -0.616
LX0 HN19 H H 0.000 -11.449 4.683 -0.223
LX0 N16 N NRD6 0.000 -11.080 2.162 0.145
LX0 C17 C CR6 0.000 -10.752 0.885 0.305
LX0 N18 N NRD6 0.000 -9.495 0.493 0.126
LX0 N20 N NH1 0.000 -11.718 -0.037 0.657
LX0 HN20 H H 0.000 -11.469 -1.008 0.777
LX0 C21 C CH1 0.000 -13.104 0.394 0.855
LX0 H21 H H 0.000 -13.341 1.199 0.146
LX0 C22 C CH3 0.000 -13.280 0.906 2.286
LX0 H22B H H 0.000 -12.628 1.725 2.452
LX0 H22A H H 0.000 -14.282 1.219 2.430
LX0 H22 H H 0.000 -13.051 0.130 2.971
LX0 C23 C CR6 0.000 -14.030 -0.771 0.620
LX0 C24 C CR16 0.000 -15.204 -0.572 -0.041
LX0 H24 H H 0.000 -15.470 0.417 -0.393
LX0 C25 C CR66 0.000 -16.068 -1.657 -0.266
LX0 C26 C CR66 0.000 -15.707 -2.943 0.210
LX0 C27 C CR16 0.000 -14.491 -3.108 0.894
LX0 H27 H H 0.000 -14.202 -4.084 1.264
LX0 C28 C CR16 0.000 -13.677 -2.034 1.089
LX0 H28 H H 0.000 -12.741 -2.164 1.617
LX0 C29 C CR16 0.000 -17.284 -1.492 -0.950
LX0 H29 H H 0.000 -17.572 -0.516 -1.320
LX0 C30 C CR16 0.000 -18.098 -2.566 -1.144
LX0 H30 H H 0.000 -19.035 -2.436 -1.671
LX0 C31 C CR16 0.000 -17.745 -3.830 -0.675
LX0 H31 H H 0.000 -18.411 -4.666 -0.842
LX0 C32 C CR16 0.000 -16.575 -4.027 -0.009
LX0 H32 H H 0.000 -16.312 -5.015 0.349
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
LX0 O2 n/a C1 START
LX0 C1 O2 C4 .
LX0 O3 C1 . .
LX0 C4 C1 C6 .
LX0 H4 C4 . .
LX0 N5 C4 HN5 .
LX0 HN5A N5 . .
LX0 HN5 N5 . .
LX0 C6 C4 C7 .
LX0 H6 C6 . .
LX0 H6A C6 . .
LX0 C7 C6 C8 .
LX0 C8 C7 C9 .
LX0 H8 C8 . .
LX0 C9 C8 C10 .
LX0 H9 C9 . .
LX0 C10 C9 C13 .
LX0 C11 C10 C12 .
LX0 H11 C11 . .
LX0 C12 C11 H12 .
LX0 H12 C12 . .
LX0 C13 C10 N14 .
LX0 N14 C13 C15 .
LX0 C15 N14 N16 .
LX0 N19 C15 HN19 .
LX0 HN1A N19 . .
LX0 HN19 N19 . .
LX0 N16 C15 C17 .
LX0 C17 N16 N20 .
LX0 N18 C17 . .
LX0 N20 C17 C21 .
LX0 HN20 N20 . .
LX0 C21 N20 C23 .
LX0 H21 C21 . .
LX0 C22 C21 H22 .
LX0 H22B C22 . .
LX0 H22A C22 . .
LX0 H22 C22 . .
LX0 C23 C21 C24 .
LX0 C24 C23 C25 .
LX0 H24 C24 . .
LX0 C25 C24 C29 .
LX0 C26 C25 C27 .
LX0 C27 C26 C28 .
LX0 H27 C27 . .
LX0 C28 C27 H28 .
LX0 H28 C28 . .
LX0 C29 C25 C30 .
LX0 H29 C29 . .
LX0 C30 C29 C31 .
LX0 H30 C30 . .
LX0 C31 C30 C32 .
LX0 H31 C31 . .
LX0 C32 C31 H32 .
LX0 H32 C32 . END
LX0 C7 C12 . ADD
LX0 C13 N18 . ADD
LX0 C23 C28 . ADD
LX0 C26 C32 . 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
LX0 O3 C1 deloc 1.250 0.020
LX0 C1 O2 deloc 1.250 0.020
LX0 C4 C1 single 1.500 0.020
LX0 C6 C4 single 1.524 0.020
LX0 N5 C4 single 1.450 0.020
LX0 H4 C4 single 1.099 0.020
LX0 HN5 N5 single 1.010 0.020
LX0 HN5A N5 single 1.010 0.020
LX0 C7 C6 single 1.511 0.020
LX0 H6 C6 single 1.092 0.020
LX0 H6A C6 single 1.092 0.020
LX0 C8 C7 double 1.390 0.020
LX0 C7 C12 single 1.390 0.020
LX0 C12 C11 double 1.390 0.020
LX0 H12 C12 single 1.083 0.020
LX0 C11 C10 single 1.390 0.020
LX0 H11 C11 single 1.083 0.020
LX0 C10 C9 double 1.390 0.020
LX0 C13 C10 single 1.487 0.020
LX0 C9 C8 single 1.390 0.020
LX0 H9 C9 single 1.083 0.020
LX0 H8 C8 single 1.083 0.020
LX0 N14 C13 double 1.350 0.020
LX0 C13 N18 single 1.350 0.020
LX0 N18 C17 double 1.350 0.020
LX0 C17 N16 single 1.350 0.020
LX0 N20 C17 single 1.350 0.020
LX0 N16 C15 double 1.350 0.020
LX0 N19 C15 single 1.355 0.020
LX0 C15 N14 single 1.350 0.020
LX0 HN19 N19 single 1.010 0.020
LX0 HN1A N19 single 1.010 0.020
LX0 C21 N20 single 1.450 0.020
LX0 HN20 N20 single 1.010 0.020
LX0 C23 C21 single 1.480 0.020
LX0 C22 C21 single 1.524 0.020
LX0 H21 C21 single 1.099 0.020
LX0 H22 C22 single 1.059 0.020
LX0 H22A C22 single 1.059 0.020
LX0 H22B C22 single 1.059 0.020
LX0 C23 C28 double 1.390 0.020
LX0 C24 C23 single 1.390 0.020
LX0 C28 C27 single 1.390 0.020
LX0 H28 C28 single 1.083 0.020
LX0 C27 C26 double 1.390 0.020
LX0 H27 C27 single 1.083 0.020
LX0 C26 C32 single 1.390 0.020
LX0 C26 C25 single 1.490 0.020
LX0 C32 C31 double 1.390 0.020
LX0 H32 C32 single 1.083 0.020
LX0 C31 C30 single 1.390 0.020
LX0 H31 C31 single 1.083 0.020
LX0 C30 C29 double 1.390 0.020
LX0 H30 C30 single 1.083 0.020
LX0 C29 C25 single 1.390 0.020
LX0 H29 C29 single 1.083 0.020
LX0 C25 C24 double 1.390 0.020
LX0 H24 C24 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
LX0 O2 C1 O3 123.000 3.000
LX0 O2 C1 C4 118.500 3.000
LX0 O3 C1 C4 118.500 3.000
LX0 C1 C4 H4 108.810 3.000
LX0 C1 C4 N5 109.470 3.000
LX0 C1 C4 C6 109.470 3.000
LX0 H4 C4 N5 109.470 3.000
LX0 H4 C4 C6 108.340 3.000
LX0 N5 C4 C6 109.470 3.000
LX0 C4 N5 HN5A 120.000 3.000
LX0 C4 N5 HN5 120.000 3.000
LX0 HN5A N5 HN5 120.000 3.000
LX0 C4 C6 H6 109.470 3.000
LX0 C4 C6 H6A 109.470 3.000
LX0 C4 C6 C7 109.470 3.000
LX0 H6 C6 H6A 107.900 3.000
LX0 H6 C6 C7 109.470 3.000
LX0 H6A C6 C7 109.470 3.000
LX0 C6 C7 C8 120.000 3.000
LX0 C6 C7 C12 120.000 3.000
LX0 C8 C7 C12 120.000 3.000
LX0 C7 C8 H8 120.000 3.000
LX0 C7 C8 C9 120.000 3.000
LX0 H8 C8 C9 120.000 3.000
LX0 C8 C9 H9 120.000 3.000
LX0 C8 C9 C10 120.000 3.000
LX0 H9 C9 C10 120.000 3.000
LX0 C9 C10 C11 120.000 3.000
LX0 C9 C10 C13 120.000 3.000
LX0 C11 C10 C13 120.000 3.000
LX0 C10 C11 H11 120.000 3.000
LX0 C10 C11 C12 120.000 3.000
LX0 H11 C11 C12 120.000 3.000
LX0 C11 C12 H12 120.000 3.000
LX0 C11 C12 C7 120.000 3.000
LX0 H12 C12 C7 120.000 3.000
LX0 C10 C13 N14 120.000 3.000
LX0 C10 C13 N18 120.000 3.000
LX0 N14 C13 N18 120.000 3.000
LX0 C13 N14 C15 120.000 3.000
LX0 N14 C15 N19 120.000 3.000
LX0 N14 C15 N16 120.000 3.000
LX0 N19 C15 N16 120.000 3.000
LX0 C15 N19 HN1A 120.000 3.000
LX0 C15 N19 HN19 120.000 3.000
LX0 HN1A N19 HN19 120.000 3.000
LX0 C15 N16 C17 120.000 3.000
LX0 N16 C17 N18 120.000 3.000
LX0 N16 C17 N20 120.000 3.000
LX0 N18 C17 N20 120.000 3.000
LX0 C17 N18 C13 120.000 3.000
LX0 C17 N20 HN20 120.000 3.000
LX0 C17 N20 C21 120.000 3.000
LX0 HN20 N20 C21 118.500 3.000
LX0 N20 C21 H21 108.550 3.000
LX0 N20 C21 C22 110.000 3.000
LX0 N20 C21 C23 109.470 3.000
LX0 H21 C21 C22 108.340 3.000
LX0 H21 C21 C23 109.470 3.000
LX0 C22 C21 C23 109.470 3.000
LX0 C21 C22 H22B 109.470 3.000
LX0 C21 C22 H22A 109.470 3.000
LX0 C21 C22 H22 109.470 3.000
LX0 H22B C22 H22A 109.470 3.000
LX0 H22B C22 H22 109.470 3.000
LX0 H22A C22 H22 109.470 3.000
LX0 C21 C23 C24 120.000 3.000
LX0 C21 C23 C28 120.000 3.000
LX0 C24 C23 C28 120.000 3.000
LX0 C23 C24 H24 120.000 3.000
LX0 C23 C24 C25 120.000 3.000
LX0 H24 C24 C25 120.000 3.000
LX0 C24 C25 C26 120.000 3.000
LX0 C24 C25 C29 120.000 3.000
LX0 C26 C25 C29 120.000 3.000
LX0 C25 C26 C27 120.000 3.000
LX0 C25 C26 C32 120.000 3.000
LX0 C27 C26 C32 120.000 3.000
LX0 C26 C27 H27 120.000 3.000
LX0 C26 C27 C28 120.000 3.000
LX0 H27 C27 C28 120.000 3.000
LX0 C27 C28 H28 120.000 3.000
LX0 C27 C28 C23 120.000 3.000
LX0 H28 C28 C23 120.000 3.000
LX0 C25 C29 H29 120.000 3.000
LX0 C25 C29 C30 120.000 3.000
LX0 H29 C29 C30 120.000 3.000
LX0 C29 C30 H30 120.000 3.000
LX0 C29 C30 C31 120.000 3.000
LX0 H30 C30 C31 120.000 3.000
LX0 C30 C31 H31 120.000 3.000
LX0 C30 C31 C32 120.000 3.000
LX0 H31 C31 C32 120.000 3.000
LX0 C31 C32 H32 120.000 3.000
LX0 C31 C32 C26 120.000 3.000
LX0 H32 C32 C26 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
LX0 var_1 O2 C1 C4 C6 100.004 20.000 3
LX0 var_2 C1 C4 N5 HN5 -63.965 20.000 1
LX0 var_3 C1 C4 C6 C7 174.955 20.000 3
LX0 var_4 C4 C6 C7 C8 -90.302 20.000 2
LX0 CONST_1 C6 C7 C12 C11 180.000 0.000 0
LX0 CONST_2 C6 C7 C8 C9 180.000 0.000 0
LX0 CONST_3 C7 C8 C9 C10 0.000 0.000 0
LX0 CONST_4 C8 C9 C10 C13 180.000 0.000 0
LX0 CONST_5 C9 C10 C11 C12 0.000 0.000 0
LX0 CONST_6 C10 C11 C12 C7 0.000 0.000 0
LX0 CONST_7 C9 C10 C13 N14 180.000 0.000 0
LX0 CONST_8 C10 C13 N18 C17 180.000 0.000 0
LX0 CONST_9 C10 C13 N14 C15 180.000 0.000 0
LX0 CONST_10 C13 N14 C15 N16 0.000 0.000 0
LX0 CONST_11 N14 C15 N19 HN19 -179.756 0.000 0
LX0 CONST_12 N14 C15 N16 C17 0.000 0.000 0
LX0 CONST_13 C15 N16 C17 N20 180.000 0.000 0
LX0 CONST_14 N16 C17 N18 C13 0.000 0.000 0
LX0 var_5 N16 C17 N20 C21 -0.084 20.000 1
LX0 var_6 C17 N20 C21 C23 154.995 20.000 3
LX0 var_7 N20 C21 C22 H22 -60.056 20.000 3
LX0 var_8 N20 C21 C23 C24 -139.998 20.000 1
LX0 CONST_15 C21 C23 C28 C27 180.000 0.000 0
LX0 CONST_16 C21 C23 C24 C25 180.000 0.000 0
LX0 CONST_17 C23 C24 C25 C29 180.000 0.000 0
LX0 CONST_18 C24 C25 C26 C27 0.000 0.000 0
LX0 CONST_19 C25 C26 C32 C31 0.000 0.000 0
LX0 CONST_20 C25 C26 C27 C28 0.000 0.000 0
LX0 CONST_21 C26 C27 C28 C23 0.000 0.000 0
LX0 CONST_22 C24 C25 C29 C30 180.000 0.000 0
LX0 CONST_23 C25 C29 C30 C31 0.000 0.000 0
LX0 CONST_24 C29 C30 C31 C32 0.000 0.000 0
LX0 CONST_25 C30 C31 C32 C26 0.000 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
LX0 chir_01 C4 C1 N5 C6 negativ
LX0 chir_02 C21 N20 C22 C23 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
LX0 plan-1 C1 0.020
LX0 plan-1 O3 0.020
LX0 plan-1 O2 0.020
LX0 plan-1 C4 0.020
LX0 plan-2 N5 0.020
LX0 plan-2 C4 0.020
LX0 plan-2 HN5 0.020
LX0 plan-2 HN5A 0.020
LX0 plan-3 C7 0.020
LX0 plan-3 C6 0.020
LX0 plan-3 C12 0.020
LX0 plan-3 C8 0.020
LX0 plan-3 C11 0.020
LX0 plan-3 C10 0.020
LX0 plan-3 C9 0.020
LX0 plan-3 H12 0.020
LX0 plan-3 H11 0.020
LX0 plan-3 C13 0.020
LX0 plan-3 H9 0.020
LX0 plan-3 H8 0.020
LX0 plan-4 C13 0.020
LX0 plan-4 C10 0.020
LX0 plan-4 N18 0.020
LX0 plan-4 N14 0.020
LX0 plan-4 C17 0.020
LX0 plan-4 N16 0.020
LX0 plan-4 C15 0.020
LX0 plan-4 N20 0.020
LX0 plan-4 N19 0.020
LX0 plan-4 HN20 0.020
LX0 plan-4 HN1A 0.020
LX0 plan-4 HN19 0.020
LX0 plan-5 N19 0.020
LX0 plan-5 C15 0.020
LX0 plan-5 HN19 0.020
LX0 plan-5 HN1A 0.020
LX0 plan-6 N20 0.020
LX0 plan-6 C17 0.020
LX0 plan-6 C21 0.020
LX0 plan-6 HN20 0.020
LX0 plan-7 C23 0.020
LX0 plan-7 C21 0.020
LX0 plan-7 C28 0.020
LX0 plan-7 C24 0.020
LX0 plan-7 C27 0.020
LX0 plan-7 H28 0.020
LX0 plan-7 C26 0.020
LX0 plan-7 H27 0.020
LX0 plan-7 C32 0.020
LX0 plan-7 C25 0.020
LX0 plan-7 C31 0.020
LX0 plan-7 C30 0.020
LX0 plan-7 C29 0.020
LX0 plan-7 H32 0.020
LX0 plan-7 H31 0.020
LX0 plan-7 H30 0.020
LX0 plan-7 H29 0.020
LX0 plan-7 H24 0.020
# ------------------------------------------------------
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