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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
NLA NLA 'NAPHTHALEN-1-YL-ACETIC ACID ' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLA
#
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
NLA O2 O OC -0.500 0.000 0.000 0.000
NLA C12 C C 0.000 -1.096 0.165 -0.579
NLA O1 O OC -0.500 -1.495 1.321 -0.845
NLA C11 C CH2 0.000 -1.936 -1.027 -0.956
NLA H111 H H 0.000 -2.193 -1.589 -0.056
NLA H112 H H 0.000 -1.371 -1.668 -1.636
NLA C2 C CR6 0.000 -3.197 -0.559 -1.635
NLA C3 C CR16 0.000 -3.226 -0.398 -2.987
NLA H31 H H 0.000 -2.337 -0.609 -3.569
NLA C4 C CR16 0.000 -4.382 0.033 -3.634
NLA H41 H H 0.000 -4.378 0.151 -4.710
NLA C5 C CR16 0.000 -5.516 0.307 -2.932
NLA H51 H H 0.000 -6.407 0.643 -3.448
NLA C6 C CR66 0.000 -5.524 0.154 -1.536
NLA C7 C CR16 0.000 -6.675 0.427 -0.779
NLA H71 H H 0.000 -7.581 0.764 -1.268
NLA C8 C CR16 0.000 -6.646 0.267 0.572
NLA H81 H H 0.000 -7.535 0.477 1.154
NLA C9 C CR16 0.000 -5.489 -0.164 1.219
NLA H91 H H 0.000 -5.493 -0.282 2.295
NLA C10 C CR16 0.000 -4.355 -0.439 0.518
NLA H101 H H 0.000 -3.463 -0.770 1.035
NLA C1 C CR66 0.000 -4.349 -0.290 -0.879
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
NLA O2 n/a C12 START
NLA C12 O2 C11 .
NLA O1 C12 . .
NLA C11 C12 C2 .
NLA H111 C11 . .
NLA H112 C11 . .
NLA C2 C11 C3 .
NLA C3 C2 C4 .
NLA H31 C3 . .
NLA C4 C3 C5 .
NLA H41 C4 . .
NLA C5 C4 C6 .
NLA H51 C5 . .
NLA C6 C5 C7 .
NLA C7 C6 C8 .
NLA H71 C7 . .
NLA C8 C7 C9 .
NLA H81 C8 . .
NLA C9 C8 C10 .
NLA H91 C9 . .
NLA C10 C9 C1 .
NLA H101 C10 . .
NLA C1 C10 . END
NLA C1 C2 . ADD
NLA C1 C6 . 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
NLA C1 C2 double 1.490 0.020
NLA C1 C6 single 1.490 0.020
NLA C1 C10 single 1.390 0.020
NLA C3 C2 single 1.390 0.020
NLA C2 C11 single 1.511 0.020
NLA C4 C3 double 1.390 0.020
NLA H31 C3 single 1.083 0.020
NLA C5 C4 single 1.390 0.020
NLA H41 C4 single 1.083 0.020
NLA C6 C5 double 1.390 0.020
NLA H51 C5 single 1.083 0.020
NLA C7 C6 single 1.390 0.020
NLA C8 C7 double 1.390 0.020
NLA H71 C7 single 1.083 0.020
NLA C9 C8 single 1.390 0.020
NLA H81 C8 single 1.083 0.020
NLA C10 C9 double 1.390 0.020
NLA H91 C9 single 1.083 0.020
NLA H101 C10 single 1.083 0.020
NLA C11 C12 single 1.510 0.020
NLA H111 C11 single 1.092 0.020
NLA H112 C11 single 1.092 0.020
NLA O1 C12 deloc 1.250 0.020
NLA C12 O2 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
NLA O2 C12 O1 123.000 3.000
NLA O2 C12 C11 118.500 3.000
NLA O1 C12 C11 118.500 3.000
NLA C12 C11 H111 109.470 3.000
NLA C12 C11 H112 109.470 3.000
NLA C12 C11 C2 109.470 3.000
NLA H111 C11 H112 107.900 3.000
NLA H111 C11 C2 109.470 3.000
NLA H112 C11 C2 109.470 3.000
NLA C11 C2 C3 120.000 3.000
NLA C11 C2 C1 120.000 3.000
NLA C3 C2 C1 120.000 3.000
NLA C2 C3 H31 120.000 3.000
NLA C2 C3 C4 120.000 3.000
NLA H31 C3 C4 120.000 3.000
NLA C3 C4 H41 120.000 3.000
NLA C3 C4 C5 120.000 3.000
NLA H41 C4 C5 120.000 3.000
NLA C4 C5 H51 120.000 3.000
NLA C4 C5 C6 120.000 3.000
NLA H51 C5 C6 120.000 3.000
NLA C5 C6 C7 120.000 3.000
NLA C5 C6 C1 120.000 3.000
NLA C7 C6 C1 120.000 3.000
NLA C6 C7 H71 120.000 3.000
NLA C6 C7 C8 120.000 3.000
NLA H71 C7 C8 120.000 3.000
NLA C7 C8 H81 120.000 3.000
NLA C7 C8 C9 120.000 3.000
NLA H81 C8 C9 120.000 3.000
NLA C8 C9 H91 120.000 3.000
NLA C8 C9 C10 120.000 3.000
NLA H91 C9 C10 120.000 3.000
NLA C9 C10 H101 120.000 3.000
NLA C9 C10 C1 120.000 3.000
NLA H101 C10 C1 120.000 3.000
NLA C10 C1 C2 120.000 3.000
NLA C10 C1 C6 120.000 3.000
NLA C2 C1 C6 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
NLA var_1 O2 C12 C11 C2 179.959 20.000 3
NLA var_2 C12 C11 C2 C3 89.963 20.000 2
NLA CONST_1 C11 C2 C3 C4 180.000 0.000 0
NLA CONST_2 C2 C3 C4 C5 0.000 0.000 0
NLA CONST_3 C3 C4 C5 C6 0.000 0.000 0
NLA CONST_4 C4 C5 C6 C7 180.000 0.000 0
NLA CONST_5 C5 C6 C7 C8 180.000 0.000 0
NLA CONST_6 C6 C7 C8 C9 0.000 0.000 0
NLA CONST_7 C7 C8 C9 C10 0.000 0.000 0
NLA CONST_8 C8 C9 C10 C1 0.000 0.000 0
NLA CONST_9 C9 C10 C1 C2 180.000 0.000 0
NLA CONST_10 C10 C1 C2 C11 0.000 0.000 0
NLA CONST_11 C10 C1 C6 C5 180.000 0.000 0
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
NLA plan-1 C1 0.020
NLA plan-1 C2 0.020
NLA plan-1 C6 0.020
NLA plan-1 C10 0.020
NLA plan-1 C7 0.020
NLA plan-1 C8 0.020
NLA plan-1 C9 0.020
NLA plan-1 C3 0.020
NLA plan-1 C11 0.020
NLA plan-1 C4 0.020
NLA plan-1 C5 0.020
NLA plan-1 H31 0.020
NLA plan-1 H41 0.020
NLA plan-1 H51 0.020
NLA plan-1 H71 0.020
NLA plan-1 H81 0.020
NLA plan-1 H91 0.020
NLA plan-1 H101 0.020
NLA plan-2 C12 0.020
NLA plan-2 C11 0.020
NLA plan-2 O1 0.020
NLA plan-2 O2 0.020
# ------------------------------------------------------
|
