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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
LDM LDM '3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMI' non-polymer 57 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDM
#
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
LDM O2 O O 0.000 0.000 0.000 0.000
LDM C4 C C 0.000 -0.986 -0.706 0.015
LDM N2 N NH1 0.000 -0.854 -2.047 0.045
LDM H2 H H 0.000 -1.675 -2.635 0.057
LDM C3 C CH2 0.000 0.480 -2.652 0.059
LDM H3C1 H H 0.000 1.023 -2.312 0.944
LDM H3C2 H H 0.000 1.025 -2.351 -0.838
LDM C2 C CH2 0.000 0.349 -4.175 0.092
LDM H2C1 H H 0.000 -0.195 -4.512 -0.792
LDM H2C2 H H 0.000 -0.197 -4.473 0.990
LDM C1 C CH2 0.000 1.743 -4.808 0.108
LDM H1C1 H H 0.000 2.286 -4.468 0.992
LDM H1C2 H H 0.000 2.287 -4.508 -0.790
LDM N1 N NT 1.000 1.617 -6.270 0.140
LDM CM1 C CH3 0.000 0.885 -6.726 -1.050
LDM HM13 H H 0.000 0.795 -7.780 -1.026
LDM HM12 H H 0.000 -0.079 -6.289 -1.060
LDM HM11 H H 0.000 1.413 -6.436 -1.921
LDM CM2 C CH3 0.000 2.955 -6.877 0.153
LDM HM23 H H 0.000 2.864 -7.932 0.177
LDM HM22 H H 0.000 3.482 -6.588 -0.718
LDM HM21 H H 0.000 3.482 -6.550 1.011
LDM O1 O O -1.000 0.887 -6.671 1.344
LDM C5 C CH2 0.000 -2.358 -0.084 0.001
LDM H5C1 H H 0.000 -2.903 -0.384 0.899
LDM H5C2 H H 0.000 -2.903 -0.424 -0.883
LDM C6 C CH2 0.000 -2.227 1.440 -0.033
LDM H6C1 H H 0.000 -1.681 1.738 -0.931
LDM H6C2 H H 0.000 -1.682 1.778 0.851
LDM C7 C CH2 0.000 -3.620 2.072 -0.047
LDM H7C1 H H 0.000 -4.164 1.773 0.851
LDM H7C2 H H 0.000 -4.164 1.732 -0.931
LDM C8 C CH2 0.000 -3.489 3.596 -0.082
LDM H8C1 H H 0.000 -2.944 3.894 -0.980
LDM H8C2 H H 0.000 -2.944 3.934 0.802
LDM C9 C CH2 0.000 -4.883 4.227 -0.096
LDM H9C1 H H 0.000 -5.427 3.927 0.802
LDM H9C2 H H 0.000 -5.426 3.888 -0.980
LDM C10 C CH2 0.000 -4.752 5.751 -0.129
LDM H101 H H 0.000 -4.205 6.049 -1.027
LDM H102 H H 0.000 -4.207 6.088 0.755
LDM C11 C CH2 0.000 -6.145 6.383 -0.145
LDM H111 H H 0.000 -6.690 6.083 0.753
LDM H112 H H 0.000 -6.688 6.044 -1.029
LDM C12 C CH2 0.000 -6.014 7.907 -0.178
LDM H121 H H 0.000 -5.469 8.205 -1.076
LDM H122 H H 0.000 -5.470 8.244 0.706
LDM C13 C CH2 0.000 -7.407 8.538 -0.192
LDM H131 H H 0.000 -7.952 8.239 0.706
LDM H132 H H 0.000 -7.951 8.199 -1.076
LDM C14 C CH2 0.000 -7.276 10.063 -0.227
LDM H141 H H 0.000 -6.731 10.361 -1.125
LDM H142 H H 0.000 -6.731 10.401 0.657
LDM C15 C CH3 0.000 -8.670 10.694 -0.241
LDM H153 H H 0.000 -9.201 10.368 -1.099
LDM H152 H H 0.000 -9.202 10.407 0.630
LDM H151 H H 0.000 -8.583 11.751 -0.265
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
LDM O2 n/a C4 START
LDM C4 O2 C5 .
LDM N2 C4 C3 .
LDM H2 N2 . .
LDM C3 N2 C2 .
LDM H3C1 C3 . .
LDM H3C2 C3 . .
LDM C2 C3 C1 .
LDM H2C1 C2 . .
LDM H2C2 C2 . .
LDM C1 C2 N1 .
LDM H1C1 C1 . .
LDM H1C2 C1 . .
LDM N1 C1 O1 .
LDM CM1 N1 HM11 .
LDM HM13 CM1 . .
LDM HM12 CM1 . .
LDM HM11 CM1 . .
LDM CM2 N1 HM21 .
LDM HM23 CM2 . .
LDM HM22 CM2 . .
LDM HM21 CM2 . .
LDM O1 N1 . .
LDM C5 C4 C6 .
LDM H5C1 C5 . .
LDM H5C2 C5 . .
LDM C6 C5 C7 .
LDM H6C1 C6 . .
LDM H6C2 C6 . .
LDM C7 C6 C8 .
LDM H7C1 C7 . .
LDM H7C2 C7 . .
LDM C8 C7 C9 .
LDM H8C1 C8 . .
LDM H8C2 C8 . .
LDM C9 C8 C10 .
LDM H9C1 C9 . .
LDM H9C2 C9 . .
LDM C10 C9 C11 .
LDM H101 C10 . .
LDM H102 C10 . .
LDM C11 C10 C12 .
LDM H111 C11 . .
LDM H112 C11 . .
LDM C12 C11 C13 .
LDM H121 C12 . .
LDM H122 C12 . .
LDM C13 C12 C14 .
LDM H131 C13 . .
LDM H132 C13 . .
LDM C14 C13 C15 .
LDM H141 C14 . .
LDM H142 C14 . .
LDM C15 C14 H151 .
LDM H153 C15 . .
LDM H152 C15 . .
LDM H151 C15 . 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
LDM O1 N1 single 1.250 0.020
LDM N1 C1 single 1.469 0.020
LDM CM1 N1 single 1.469 0.020
LDM CM2 N1 single 1.469 0.020
LDM C1 C2 single 1.524 0.020
LDM H1C1 C1 single 1.092 0.020
LDM H1C2 C1 single 1.092 0.020
LDM C2 C3 single 1.524 0.020
LDM C3 N2 single 1.450 0.020
LDM H3C1 C3 single 1.092 0.020
LDM H3C2 C3 single 1.092 0.020
LDM C5 C4 single 1.510 0.020
LDM N2 C4 single 1.330 0.020
LDM C4 O2 double 1.220 0.020
LDM C6 C5 single 1.524 0.020
LDM H5C1 C5 single 1.092 0.020
LDM H5C2 C5 single 1.092 0.020
LDM C8 C7 single 1.524 0.020
LDM C7 C6 single 1.524 0.020
LDM H7C1 C7 single 1.092 0.020
LDM H7C2 C7 single 1.092 0.020
LDM C9 C8 single 1.524 0.020
LDM H8C1 C8 single 1.092 0.020
LDM H8C2 C8 single 1.092 0.020
LDM C11 C10 single 1.524 0.020
LDM C10 C9 single 1.524 0.020
LDM H101 C10 single 1.092 0.020
LDM H102 C10 single 1.092 0.020
LDM C12 C11 single 1.524 0.020
LDM H111 C11 single 1.092 0.020
LDM H112 C11 single 1.092 0.020
LDM C13 C12 single 1.524 0.020
LDM H121 C12 single 1.092 0.020
LDM H122 C12 single 1.092 0.020
LDM HM11 CM1 single 1.059 0.020
LDM HM12 CM1 single 1.059 0.020
LDM HM13 CM1 single 1.059 0.020
LDM HM21 CM2 single 1.059 0.020
LDM HM22 CM2 single 1.059 0.020
LDM HM23 CM2 single 1.059 0.020
LDM H2C1 C2 single 1.092 0.020
LDM H2C2 C2 single 1.092 0.020
LDM H9C1 C9 single 1.092 0.020
LDM H9C2 C9 single 1.092 0.020
LDM H2 N2 single 1.010 0.020
LDM C15 C14 single 1.513 0.020
LDM C14 C13 single 1.524 0.020
LDM H141 C14 single 1.092 0.020
LDM H142 C14 single 1.092 0.020
LDM H151 C15 single 1.059 0.020
LDM H152 C15 single 1.059 0.020
LDM H153 C15 single 1.059 0.020
LDM H6C1 C6 single 1.092 0.020
LDM H6C2 C6 single 1.092 0.020
LDM H131 C13 single 1.092 0.020
LDM H132 C13 single 1.092 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
LDM O2 C4 N2 123.000 3.000
LDM O2 C4 C5 120.500 3.000
LDM N2 C4 C5 116.500 3.000
LDM C4 N2 H2 120.000 3.000
LDM C4 N2 C3 121.500 3.000
LDM H2 N2 C3 118.500 3.000
LDM N2 C3 H3C1 109.470 3.000
LDM N2 C3 H3C2 109.470 3.000
LDM N2 C3 C2 112.000 3.000
LDM H3C1 C3 H3C2 107.900 3.000
LDM H3C1 C3 C2 109.470 3.000
LDM H3C2 C3 C2 109.470 3.000
LDM C3 C2 H2C1 109.470 3.000
LDM C3 C2 H2C2 109.470 3.000
LDM C3 C2 C1 111.000 3.000
LDM H2C1 C2 H2C2 107.900 3.000
LDM H2C1 C2 C1 109.470 3.000
LDM H2C2 C2 C1 109.470 3.000
LDM C2 C1 H1C1 109.470 3.000
LDM C2 C1 H1C2 109.470 3.000
LDM C2 C1 N1 109.470 3.000
LDM H1C1 C1 H1C2 107.900 3.000
LDM H1C1 C1 N1 109.470 3.000
LDM H1C2 C1 N1 109.470 3.000
LDM C1 N1 CM2 109.470 3.000
LDM C1 N1 CM1 109.470 3.000
LDM C1 N1 O1 109.500 3.000
LDM CM2 N1 CM1 109.470 3.000
LDM CM2 N1 O1 109.500 3.000
LDM CM1 N1 O1 109.500 3.000
LDM N1 CM2 HM23 109.470 3.000
LDM N1 CM2 HM22 109.470 3.000
LDM N1 CM2 HM21 109.470 3.000
LDM HM23 CM2 HM22 109.470 3.000
LDM HM23 CM2 HM21 109.470 3.000
LDM HM22 CM2 HM21 109.470 3.000
LDM N1 CM1 HM13 109.470 3.000
LDM N1 CM1 HM12 109.470 3.000
LDM N1 CM1 HM11 109.470 3.000
LDM HM13 CM1 HM12 109.470 3.000
LDM HM13 CM1 HM11 109.470 3.000
LDM HM12 CM1 HM11 109.470 3.000
LDM C4 C5 H5C1 109.470 3.000
LDM C4 C5 H5C2 109.470 3.000
LDM C4 C5 C6 109.470 3.000
LDM H5C1 C5 H5C2 107.900 3.000
LDM H5C1 C5 C6 109.470 3.000
LDM H5C2 C5 C6 109.470 3.000
LDM C5 C6 H6C1 109.470 3.000
LDM C5 C6 H6C2 109.470 3.000
LDM C5 C6 C7 111.000 3.000
LDM H6C1 C6 H6C2 107.900 3.000
LDM H6C1 C6 C7 109.470 3.000
LDM H6C2 C6 C7 109.470 3.000
LDM C6 C7 H7C1 109.470 3.000
LDM C6 C7 H7C2 109.470 3.000
LDM C6 C7 C8 111.000 3.000
LDM H7C1 C7 H7C2 107.900 3.000
LDM H7C1 C7 C8 109.470 3.000
LDM H7C2 C7 C8 109.470 3.000
LDM C7 C8 H8C1 109.470 3.000
LDM C7 C8 H8C2 109.470 3.000
LDM C7 C8 C9 111.000 3.000
LDM H8C1 C8 H8C2 107.900 3.000
LDM H8C1 C8 C9 109.470 3.000
LDM H8C2 C8 C9 109.470 3.000
LDM C8 C9 H9C1 109.470 3.000
LDM C8 C9 H9C2 109.470 3.000
LDM C8 C9 C10 111.000 3.000
LDM H9C1 C9 H9C2 107.900 3.000
LDM H9C1 C9 C10 109.470 3.000
LDM H9C2 C9 C10 109.470 3.000
LDM C9 C10 H101 109.470 3.000
LDM C9 C10 H102 109.470 3.000
LDM C9 C10 C11 111.000 3.000
LDM H101 C10 H102 107.900 3.000
LDM H101 C10 C11 109.470 3.000
LDM H102 C10 C11 109.470 3.000
LDM C10 C11 H111 109.470 3.000
LDM C10 C11 H112 109.470 3.000
LDM C10 C11 C12 111.000 3.000
LDM H111 C11 H112 107.900 3.000
LDM H111 C11 C12 109.470 3.000
LDM H112 C11 C12 109.470 3.000
LDM C11 C12 H121 109.470 3.000
LDM C11 C12 H122 109.470 3.000
LDM C11 C12 C13 111.000 3.000
LDM H121 C12 H122 107.900 3.000
LDM H121 C12 C13 109.470 3.000
LDM H122 C12 C13 109.470 3.000
LDM C12 C13 H131 109.470 3.000
LDM C12 C13 H132 109.470 3.000
LDM C12 C13 C14 111.000 3.000
LDM H131 C13 H132 107.900 3.000
LDM H131 C13 C14 109.470 3.000
LDM H132 C13 C14 109.470 3.000
LDM C13 C14 H141 109.470 3.000
LDM C13 C14 H142 109.470 3.000
LDM C13 C14 C15 111.000 3.000
LDM H141 C14 H142 107.900 3.000
LDM H141 C14 C15 109.470 3.000
LDM H142 C14 C15 109.470 3.000
LDM C14 C15 H153 109.470 3.000
LDM C14 C15 H152 109.470 3.000
LDM C14 C15 H151 109.470 3.000
LDM H153 C15 H152 109.470 3.000
LDM H153 C15 H151 109.470 3.000
LDM H152 C15 H151 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
LDM CONST_1 O2 C4 N2 C3 0.000 0.000 0
LDM var_1 C4 N2 C3 C2 -179.984 20.000 3
LDM var_2 N2 C3 C2 C1 -179.984 20.000 3
LDM var_3 C3 C2 C1 N1 179.985 20.000 3
LDM var_4 C2 C1 N1 O1 -60.028 20.000 1
LDM var_5 C1 N1 CM2 HM21 60.010 20.000 1
LDM var_6 C1 N1 CM1 HM11 59.967 20.000 1
LDM var_7 O2 C4 C5 C6 0.042 20.000 3
LDM var_8 C4 C5 C6 C7 179.994 20.000 3
LDM var_9 C5 C6 C7 C8 -180.000 20.000 3
LDM var_10 C6 C7 C8 C9 180.000 20.000 3
LDM var_11 C7 C8 C9 C10 179.960 20.000 3
LDM var_12 C8 C9 C10 C11 179.960 20.000 3
LDM var_13 C9 C10 C11 C12 180.000 20.000 3
LDM var_14 C10 C11 C12 C13 -179.960 20.000 3
LDM var_15 C11 C12 C13 C14 -179.961 20.000 3
LDM var_16 C12 C13 C14 C15 180.000 20.000 3
LDM var_17 C13 C14 C15 H151 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
LDM chir_01 N1 O1 C1 CM1 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
LDM plan-1 C4 0.020
LDM plan-1 C5 0.020
LDM plan-1 N2 0.020
LDM plan-1 O2 0.020
LDM plan-1 H2 0.020
LDM plan-2 N2 0.020
LDM plan-2 C3 0.020
LDM plan-2 C4 0.020
LDM plan-2 H2 0.020
# ------------------------------------------------------
|
