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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
338 338 '2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BE' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_338
#
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
338 O31 O OH1 0.000 0.000 0.000 0.000
338 H31 H H 0.000 0.307 0.032 -0.916
338 C26 C CR6 0.000 -1.281 0.447 0.062
338 C25 C CR16 0.000 -1.541 1.783 0.265
338 H25 H H 0.000 -0.717 2.478 0.376
338 C24 C CR16 0.000 -2.850 2.251 0.330
338 H24 H H 0.000 -3.032 3.306 0.489
338 C23 C CR16 0.000 -3.907 1.400 0.196
338 H23 H H 0.000 -4.919 1.780 0.256
338 C15 C CR66 0.000 -3.683 0.033 -0.018
338 C16 C CR66 0.000 -2.356 -0.456 -0.081
338 C17 C CR16 0.000 -2.132 -1.826 -0.288
338 H17 H H 0.000 -1.119 -2.206 -0.341
338 C18 C CR16 0.000 -3.186 -2.679 -0.423
338 H18 H H 0.000 -2.999 -3.734 -0.582
338 C19 C CR16 0.000 -4.495 -2.220 -0.359
338 H19 H H 0.000 -5.314 -2.920 -0.469
338 C13 C CR6 0.000 -4.763 -0.875 -0.156
338 C11 C CR5 0.000 -6.154 -0.393 -0.090
338 O10 O O2 0.000 -7.135 -0.961 0.640
338 C3 C CR56 0.000 -8.267 -0.247 0.451
338 C2 C CR16 0.000 -9.561 -0.354 0.935
338 H2 H H 0.000 -9.820 -1.150 1.623
338 N12 N NRD5 0.000 -6.620 0.650 -0.731
338 C4 C CR56 0.000 -7.937 0.793 -0.434
338 C5 C CR16 0.000 -8.919 1.709 -0.822
338 H5 H H 0.000 -8.671 2.513 -1.504
338 C6 C CR16 0.000 -10.192 1.589 -0.340
338 H6 H H 0.000 -10.950 2.301 -0.643
338 C1 C CR6 0.000 -10.521 0.560 0.536
338 O30 O OH1 0.000 -11.792 0.453 1.006
338 H30 H H 0.000 -12.310 -0.105 0.409
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
338 O31 n/a C26 START
338 H31 O31 . .
338 C26 O31 C16 .
338 C25 C26 C24 .
338 H25 C25 . .
338 C24 C25 C23 .
338 H24 C24 . .
338 C23 C24 C15 .
338 H23 C23 . .
338 C15 C23 . .
338 C16 C26 C17 .
338 C17 C16 C18 .
338 H17 C17 . .
338 C18 C17 C19 .
338 H18 C18 . .
338 C19 C18 C13 .
338 H19 C19 . .
338 C13 C19 C11 .
338 C11 C13 N12 .
338 O10 C11 C3 .
338 C3 O10 C2 .
338 C2 C3 H2 .
338 H2 C2 . .
338 N12 C11 C4 .
338 C4 N12 C5 .
338 C5 C4 C6 .
338 H5 C5 . .
338 C6 C5 C1 .
338 H6 C6 . .
338 C1 C6 O30 .
338 O30 C1 H30 .
338 H30 O30 . END
338 C1 C2 . ADD
338 C3 C4 . ADD
338 C13 C15 . ADD
338 C15 C16 . 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
338 C1 C2 double 1.390 0.020
338 C1 C6 single 1.390 0.020
338 O30 C1 single 1.362 0.020
338 C2 C3 single 1.390 0.020
338 H2 C2 single 1.083 0.020
338 C3 C4 double 1.490 0.020
338 C3 O10 single 1.329 0.020
338 C5 C4 single 1.390 0.020
338 C4 N12 single 1.350 0.020
338 C6 C5 double 1.390 0.020
338 H5 C5 single 1.083 0.020
338 H6 C6 single 1.083 0.020
338 O10 C11 single 1.370 0.020
338 N12 C11 double 1.350 0.020
338 C11 C13 single 1.490 0.020
338 C13 C15 double 1.490 0.020
338 C13 C19 single 1.390 0.020
338 C15 C16 single 1.490 0.020
338 C15 C23 single 1.390 0.020
338 C17 C16 double 1.390 0.020
338 C16 C26 single 1.490 0.020
338 C18 C17 single 1.390 0.020
338 H17 C17 single 1.083 0.020
338 C19 C18 double 1.390 0.020
338 H18 C18 single 1.083 0.020
338 H19 C19 single 1.083 0.020
338 C23 C24 double 1.390 0.020
338 H23 C23 single 1.083 0.020
338 C24 C25 single 1.390 0.020
338 H24 C24 single 1.083 0.020
338 C25 C26 double 1.390 0.020
338 H25 C25 single 1.083 0.020
338 C26 O31 single 1.362 0.020
338 H30 O30 single 0.967 0.020
338 H31 O31 single 0.967 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
338 H31 O31 C26 109.470 3.000
338 O31 C26 C25 120.000 3.000
338 O31 C26 C16 120.000 3.000
338 C25 C26 C16 120.000 3.000
338 C26 C25 H25 120.000 3.000
338 C26 C25 C24 120.000 3.000
338 H25 C25 C24 120.000 3.000
338 C25 C24 H24 120.000 3.000
338 C25 C24 C23 120.000 3.000
338 H24 C24 C23 120.000 3.000
338 C24 C23 H23 120.000 3.000
338 C24 C23 C15 120.000 3.000
338 H23 C23 C15 120.000 3.000
338 C23 C15 C13 120.000 3.000
338 C23 C15 C16 120.000 3.000
338 C13 C15 C16 120.000 3.000
338 C26 C16 C17 120.000 3.000
338 C26 C16 C15 120.000 3.000
338 C17 C16 C15 120.000 3.000
338 C16 C17 H17 120.000 3.000
338 C16 C17 C18 120.000 3.000
338 H17 C17 C18 120.000 3.000
338 C17 C18 H18 120.000 3.000
338 C17 C18 C19 120.000 3.000
338 H18 C18 C19 120.000 3.000
338 C18 C19 H19 120.000 3.000
338 C18 C19 C13 120.000 3.000
338 H19 C19 C13 120.000 3.000
338 C19 C13 C11 120.000 3.000
338 C19 C13 C15 120.000 3.000
338 C11 C13 C15 120.000 3.000
338 C13 C11 O10 126.000 3.000
338 C13 C11 N12 126.000 3.000
338 O10 C11 N12 108.000 3.000
338 C11 O10 C3 120.000 3.000
338 O10 C3 C2 120.000 3.000
338 O10 C3 C4 120.000 3.000
338 C2 C3 C4 120.000 3.000
338 C3 C2 H2 120.000 3.000
338 C3 C2 C1 120.000 3.000
338 H2 C2 C1 120.000 3.000
338 C11 N12 C4 108.000 3.000
338 N12 C4 C5 132.000 3.000
338 N12 C4 C3 108.000 3.000
338 C5 C4 C3 120.000 3.000
338 C4 C5 H5 120.000 3.000
338 C4 C5 C6 120.000 3.000
338 H5 C5 C6 120.000 3.000
338 C5 C6 H6 120.000 3.000
338 C5 C6 C1 120.000 3.000
338 H6 C6 C1 120.000 3.000
338 C6 C1 O30 120.000 3.000
338 C6 C1 C2 120.000 3.000
338 O30 C1 C2 120.000 3.000
338 C1 O30 H30 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
338 var_1 H31 O31 C26 C16 90.014 20.000 1
338 CONST_1 O31 C26 C25 C24 180.000 0.000 0
338 CONST_2 C26 C25 C24 C23 0.000 0.000 0
338 CONST_3 C25 C24 C23 C15 0.000 0.000 0
338 CONST_4 C24 C23 C15 C13 180.000 0.000 0
338 CONST_5 C23 C15 C16 C26 0.000 0.000 0
338 CONST_6 O31 C26 C16 C17 0.000 0.000 0
338 CONST_7 C26 C16 C17 C18 180.000 0.000 0
338 CONST_8 C16 C17 C18 C19 0.000 0.000 0
338 CONST_9 C17 C18 C19 C13 0.000 0.000 0
338 CONST_10 C18 C19 C13 C11 180.000 0.000 0
338 CONST_11 C19 C13 C15 C23 180.000 0.000 0
338 var_2 C19 C13 C11 N12 -132.725 20.000 1
338 CONST_12 C13 C11 O10 C3 180.000 0.000 0
338 CONST_13 C11 O10 C3 C2 180.000 0.000 0
338 CONST_14 O10 C3 C4 N12 0.000 0.000 0
338 CONST_15 O10 C3 C2 C1 180.000 0.000 0
338 CONST_16 C13 C11 N12 C4 180.000 0.000 0
338 CONST_17 C11 N12 C4 C5 180.000 0.000 0
338 CONST_18 N12 C4 C5 C6 180.000 0.000 0
338 CONST_19 C4 C5 C6 C1 0.000 0.000 0
338 CONST_20 C5 C6 C1 O30 180.000 0.000 0
338 CONST_21 C6 C1 C2 C3 0.000 0.000 0
338 var_3 C6 C1 O30 H30 89.943 20.000 1
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
338 plan-1 C1 0.020
338 plan-1 C2 0.020
338 plan-1 C6 0.020
338 plan-1 O30 0.020
338 plan-1 C5 0.020
338 plan-1 C3 0.020
338 plan-1 H2 0.020
338 plan-1 C4 0.020
338 plan-1 O10 0.020
338 plan-1 C11 0.020
338 plan-1 N12 0.020
338 plan-1 H5 0.020
338 plan-1 H6 0.020
338 plan-1 C13 0.020
338 plan-2 C13 0.020
338 plan-2 C11 0.020
338 plan-2 C15 0.020
338 plan-2 C19 0.020
338 plan-2 C17 0.020
338 plan-2 C18 0.020
338 plan-2 C16 0.020
338 plan-2 C23 0.020
338 plan-2 C24 0.020
338 plan-2 C25 0.020
338 plan-2 C26 0.020
338 plan-2 H17 0.020
338 plan-2 H18 0.020
338 plan-2 H19 0.020
338 plan-2 H23 0.020
338 plan-2 H24 0.020
338 plan-2 H25 0.020
338 plan-2 O31 0.020
# ------------------------------------------------------
|
