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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
LDA LDA 'LAURYL DIMETHYLAMINE-N-OXIDE ' non-polymer 47 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDA
#
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
LDA O1 O O -1.000 0.000 0.000 0.000
LDA N1 N NT 1.000 -0.499 0.696 1.186
LDA CM1 C CH3 0.000 0.454 1.744 1.576
LDA HM13 H H 0.000 1.392 1.303 1.795
LDA HM12 H H 0.000 0.565 2.434 0.781
LDA HM11 H H 0.000 0.093 2.248 2.435
LDA CM2 C CH3 0.000 -0.653 -0.262 2.288
LDA HM23 H H 0.000 0.285 -0.703 2.505
LDA HM22 H H 0.000 -1.013 0.242 3.146
LDA HM21 H H 0.000 -1.341 -1.016 2.006
LDA C1 C CH2 0.000 -1.800 1.307 0.883
LDA H11 H H 0.000 -1.704 1.954 0.008
LDA H12 H H 0.000 -2.131 1.901 1.738
LDA C2 C CH2 0.000 -2.826 0.209 0.597
LDA H21 H H 0.000 -2.920 -0.437 1.472
LDA H22 H H 0.000 -2.493 -0.385 -0.258
LDA C3 C CH2 0.000 -4.181 0.845 0.282
LDA H31 H H 0.000 -4.085 1.491 -0.594
LDA H32 H H 0.000 -4.511 1.439 1.136
LDA C4 C CH2 0.000 -5.207 -0.254 -0.004
LDA H41 H H 0.000 -5.301 -0.899 0.872
LDA H42 H H 0.000 -4.874 -0.848 -0.858
LDA C5 C CH2 0.000 -6.562 0.382 -0.320
LDA H51 H H 0.000 -6.465 1.027 -1.195
LDA H52 H H 0.000 -6.892 0.976 0.535
LDA C6 C CH2 0.000 -7.587 -0.717 -0.605
LDA H61 H H 0.000 -7.682 -1.363 0.270
LDA H62 H H 0.000 -7.256 -1.311 -1.460
LDA C7 C CH2 0.000 -8.942 -0.081 -0.920
LDA H71 H H 0.000 -8.846 0.566 -1.795
LDA H72 H H 0.000 -9.272 0.513 -0.065
LDA C8 C CH2 0.000 -9.967 -1.179 -1.207
LDA H81 H H 0.000 -10.062 -1.825 -0.331
LDA H82 H H 0.000 -9.635 -1.773 -2.061
LDA C9 C CH2 0.000 -11.323 -0.543 -1.522
LDA H91 H H 0.000 -11.227 0.103 -2.397
LDA H92 H H 0.000 -11.653 0.051 -0.667
LDA C10 C CH2 0.000 -12.348 -1.643 -1.807
LDA H101 H H 0.000 -12.443 -2.288 -0.931
LDA H102 H H 0.000 -12.016 -2.237 -2.661
LDA C11 C CH2 0.000 -13.704 -1.006 -2.123
LDA H111 H H 0.000 -13.607 -0.361 -2.999
LDA H112 H H 0.000 -14.034 -0.412 -1.269
LDA C12 C CH3 0.000 -14.729 -2.105 -2.409
LDA H123 H H 0.000 -14.411 -2.684 -3.238
LDA H122 H H 0.000 -14.825 -2.733 -1.560
LDA H121 H H 0.000 -15.670 -1.667 -2.628
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
LDA O1 n/a N1 START
LDA N1 O1 C1 .
LDA CM1 N1 HM11 .
LDA HM13 CM1 . .
LDA HM12 CM1 . .
LDA HM11 CM1 . .
LDA CM2 N1 HM21 .
LDA HM23 CM2 . .
LDA HM22 CM2 . .
LDA HM21 CM2 . .
LDA C1 N1 C2 .
LDA H11 C1 . .
LDA H12 C1 . .
LDA C2 C1 C3 .
LDA H21 C2 . .
LDA H22 C2 . .
LDA C3 C2 C4 .
LDA H31 C3 . .
LDA H32 C3 . .
LDA C4 C3 C5 .
LDA H41 C4 . .
LDA H42 C4 . .
LDA C5 C4 C6 .
LDA H51 C5 . .
LDA H52 C5 . .
LDA C6 C5 C7 .
LDA H61 C6 . .
LDA H62 C6 . .
LDA C7 C6 C8 .
LDA H71 C7 . .
LDA H72 C7 . .
LDA C8 C7 C9 .
LDA H81 C8 . .
LDA H82 C8 . .
LDA C9 C8 C10 .
LDA H91 C9 . .
LDA H92 C9 . .
LDA C10 C9 C11 .
LDA H101 C10 . .
LDA H102 C10 . .
LDA C11 C10 C12 .
LDA H111 C11 . .
LDA H112 C11 . .
LDA C12 C11 H121 .
LDA H123 C12 . .
LDA H122 C12 . .
LDA H121 C12 . END
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
LDA N1 O1 single 1.250 0.020
LDA CM1 N1 single 1.469 0.020
LDA CM2 N1 single 1.469 0.020
LDA C1 N1 single 1.469 0.020
LDA HM11 CM1 single 1.059 0.020
LDA HM12 CM1 single 1.059 0.020
LDA HM13 CM1 single 1.059 0.020
LDA HM21 CM2 single 1.059 0.020
LDA HM22 CM2 single 1.059 0.020
LDA HM23 CM2 single 1.059 0.020
LDA C2 C1 single 1.524 0.020
LDA H11 C1 single 1.092 0.020
LDA H12 C1 single 1.092 0.020
LDA C3 C2 single 1.524 0.020
LDA H21 C2 single 1.092 0.020
LDA H22 C2 single 1.092 0.020
LDA C4 C3 single 1.524 0.020
LDA H31 C3 single 1.092 0.020
LDA H32 C3 single 1.092 0.020
LDA C5 C4 single 1.524 0.020
LDA H41 C4 single 1.092 0.020
LDA H42 C4 single 1.092 0.020
LDA C6 C5 single 1.524 0.020
LDA H51 C5 single 1.092 0.020
LDA H52 C5 single 1.092 0.020
LDA C7 C6 single 1.524 0.020
LDA H61 C6 single 1.092 0.020
LDA H62 C6 single 1.092 0.020
LDA C8 C7 single 1.524 0.020
LDA H71 C7 single 1.092 0.020
LDA H72 C7 single 1.092 0.020
LDA C9 C8 single 1.524 0.020
LDA H81 C8 single 1.092 0.020
LDA H82 C8 single 1.092 0.020
LDA C10 C9 single 1.524 0.020
LDA H91 C9 single 1.092 0.020
LDA H92 C9 single 1.092 0.020
LDA C11 C10 single 1.524 0.020
LDA H101 C10 single 1.092 0.020
LDA H102 C10 single 1.092 0.020
LDA C12 C11 single 1.513 0.020
LDA H111 C11 single 1.092 0.020
LDA H112 C11 single 1.092 0.020
LDA H121 C12 single 1.059 0.020
LDA H122 C12 single 1.059 0.020
LDA H123 C12 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
LDA O1 N1 CM1 109.500 3.000
LDA O1 N1 CM2 109.500 3.000
LDA O1 N1 C1 109.500 3.000
LDA CM1 N1 CM2 109.470 3.000
LDA CM1 N1 C1 109.470 3.000
LDA CM2 N1 C1 109.470 3.000
LDA N1 CM1 HM13 109.470 3.000
LDA N1 CM1 HM12 109.470 3.000
LDA N1 CM1 HM11 109.470 3.000
LDA HM13 CM1 HM12 109.470 3.000
LDA HM13 CM1 HM11 109.470 3.000
LDA HM12 CM1 HM11 109.470 3.000
LDA N1 CM2 HM23 109.470 3.000
LDA N1 CM2 HM22 109.470 3.000
LDA N1 CM2 HM21 109.470 3.000
LDA HM23 CM2 HM22 109.470 3.000
LDA HM23 CM2 HM21 109.470 3.000
LDA HM22 CM2 HM21 109.470 3.000
LDA N1 C1 H11 109.470 3.000
LDA N1 C1 H12 109.470 3.000
LDA N1 C1 C2 109.470 3.000
LDA H11 C1 H12 107.900 3.000
LDA H11 C1 C2 109.470 3.000
LDA H12 C1 C2 109.470 3.000
LDA C1 C2 H21 109.470 3.000
LDA C1 C2 H22 109.470 3.000
LDA C1 C2 C3 111.000 3.000
LDA H21 C2 H22 107.900 3.000
LDA H21 C2 C3 109.470 3.000
LDA H22 C2 C3 109.470 3.000
LDA C2 C3 H31 109.470 3.000
LDA C2 C3 H32 109.470 3.000
LDA C2 C3 C4 111.000 3.000
LDA H31 C3 H32 107.900 3.000
LDA H31 C3 C4 109.470 3.000
LDA H32 C3 C4 109.470 3.000
LDA C3 C4 H41 109.470 3.000
LDA C3 C4 H42 109.470 3.000
LDA C3 C4 C5 111.000 3.000
LDA H41 C4 H42 107.900 3.000
LDA H41 C4 C5 109.470 3.000
LDA H42 C4 C5 109.470 3.000
LDA C4 C5 H51 109.470 3.000
LDA C4 C5 H52 109.470 3.000
LDA C4 C5 C6 111.000 3.000
LDA H51 C5 H52 107.900 3.000
LDA H51 C5 C6 109.470 3.000
LDA H52 C5 C6 109.470 3.000
LDA C5 C6 H61 109.470 3.000
LDA C5 C6 H62 109.470 3.000
LDA C5 C6 C7 111.000 3.000
LDA H61 C6 H62 107.900 3.000
LDA H61 C6 C7 109.470 3.000
LDA H62 C6 C7 109.470 3.000
LDA C6 C7 H71 109.470 3.000
LDA C6 C7 H72 109.470 3.000
LDA C6 C7 C8 111.000 3.000
LDA H71 C7 H72 107.900 3.000
LDA H71 C7 C8 109.470 3.000
LDA H72 C7 C8 109.470 3.000
LDA C7 C8 H81 109.470 3.000
LDA C7 C8 H82 109.470 3.000
LDA C7 C8 C9 111.000 3.000
LDA H81 C8 H82 107.900 3.000
LDA H81 C8 C9 109.470 3.000
LDA H82 C8 C9 109.470 3.000
LDA C8 C9 H91 109.470 3.000
LDA C8 C9 H92 109.470 3.000
LDA C8 C9 C10 111.000 3.000
LDA H91 C9 H92 107.900 3.000
LDA H91 C9 C10 109.470 3.000
LDA H92 C9 C10 109.470 3.000
LDA C9 C10 H101 109.470 3.000
LDA C9 C10 H102 109.470 3.000
LDA C9 C10 C11 111.000 3.000
LDA H101 C10 H102 107.900 3.000
LDA H101 C10 C11 109.470 3.000
LDA H102 C10 C11 109.470 3.000
LDA C10 C11 H111 109.470 3.000
LDA C10 C11 H112 109.470 3.000
LDA C10 C11 C12 111.000 3.000
LDA H111 C11 H112 107.900 3.000
LDA H111 C11 C12 109.470 3.000
LDA H112 C11 C12 109.470 3.000
LDA C11 C12 H123 109.470 3.000
LDA C11 C12 H122 109.470 3.000
LDA C11 C12 H121 109.470 3.000
LDA H123 C12 H122 109.470 3.000
LDA H123 C12 H121 109.470 3.000
LDA H122 C12 H121 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
LDA var_1 O1 N1 CM1 HM11 179.970 20.000 1
LDA var_2 O1 N1 CM2 HM21 -60.056 20.000 1
LDA var_3 O1 N1 C1 C2 64.973 20.000 1
LDA var_4 N1 C1 C2 C3 179.985 20.000 3
LDA var_5 C1 C2 C3 C4 -179.960 20.000 3
LDA var_6 C2 C3 C4 C5 -179.960 20.000 3
LDA var_7 C3 C4 C5 C6 180.000 20.000 3
LDA var_8 C4 C5 C6 C7 179.960 20.000 3
LDA var_9 C5 C6 C7 C8 179.960 20.000 3
LDA var_10 C6 C7 C8 C9 180.000 20.000 3
LDA var_11 C7 C8 C9 C10 -179.961 20.000 3
LDA var_12 C8 C9 C10 C11 -179.960 20.000 3
LDA var_13 C9 C10 C11 C12 -180.000 20.000 3
LDA var_14 C10 C11 C12 H121 179.993 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
LDA chir_01 N1 O1 CM1 CM2 both
# ------------------------------------------------------
|
