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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
MLG MLG 'N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-' non-polymer 32 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLG
#
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
MLG CL07 CL CL 0.000 0.000 0.000 0.000
MLG C02 C CR6 0.000 -1.391 -0.016 -1.039
MLG C03 C CR16 0.000 -1.229 -0.066 -2.412
MLG H03 H H 0.000 -0.235 -0.096 -2.839
MLG C04 C CR6 0.000 -2.337 -0.078 -3.238
MLG CL08 CL CL 0.000 -2.131 -0.134 -4.962
MLG C05 C CR16 0.000 -3.609 -0.045 -2.695
MLG H05 H H 0.000 -4.475 -0.054 -3.345
MLG C01 C CR6 0.000 -2.666 0.011 -0.493
MLG C06 C CR16 0.000 -3.775 -0.002 -1.325
MLG H06 H H 0.000 -4.771 0.022 -0.900
MLG O09 O O2 0.000 -2.828 0.054 0.857
MLG C10 C CH2 0.000 -4.234 0.080 1.103
MLG H101 H H 0.000 -4.692 -0.819 0.685
MLG H102 H H 0.000 -4.669 0.963 0.630
MLG C11 C CH2 0.000 -4.488 0.129 2.611
MLG H111 H H 0.000 -4.027 1.028 3.028
MLG H112 H H 0.000 -4.050 -0.754 3.082
MLG C12 C CH2 0.000 -5.993 0.157 2.875
MLG H121 H H 0.000 -6.452 -0.742 2.457
MLG H122 H H 0.000 -6.429 1.040 2.403
MLG N13 N NT 0.000 -6.236 0.204 4.323
MLG C17 C CH3 0.000 -5.763 -1.071 4.873
MLG H173 H H 0.000 -6.300 -1.868 4.428
MLG H172 H H 0.000 -4.730 -1.183 4.667
MLG H171 H H 0.000 -5.918 -1.083 5.920
MLG C14 C CH2 0.000 -7.693 0.228 4.507
MLG H141 H H 0.000 -8.129 -0.673 4.068
MLG H142 H H 0.000 -8.107 1.109 4.013
MLG C15 C CSP 0.000 -8.006 0.276 5.944
MLG C16 C CSP1 0.000 -8.256 0.315 7.091
MLG H16 H H 0.000 -8.455 0.347 8.008
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
MLG CL07 n/a C02 START
MLG C02 CL07 C01 .
MLG C03 C02 C04 .
MLG H03 C03 . .
MLG C04 C03 C05 .
MLG CL08 C04 . .
MLG C05 C04 H05 .
MLG H05 C05 . .
MLG C01 C02 O09 .
MLG C06 C01 H06 .
MLG H06 C06 . .
MLG O09 C01 C10 .
MLG C10 O09 C11 .
MLG H101 C10 . .
MLG H102 C10 . .
MLG C11 C10 C12 .
MLG H111 C11 . .
MLG H112 C11 . .
MLG C12 C11 N13 .
MLG H121 C12 . .
MLG H122 C12 . .
MLG N13 C12 C14 .
MLG C17 N13 H171 .
MLG H173 C17 . .
MLG H172 C17 . .
MLG H171 C17 . .
MLG C14 N13 C15 .
MLG H141 C14 . .
MLG H142 C14 . .
MLG C15 C14 C16 .
MLG C16 C15 H16 .
MLG H16 C16 . END
MLG C06 C05 . 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
MLG C06 C05 single 1.390 0.020
MLG C06 C01 double 1.390 0.020
MLG H06 C06 single 1.083 0.020
MLG C05 C04 double 1.390 0.020
MLG H05 C05 single 1.083 0.020
MLG CL08 C04 single 1.795 0.020
MLG C04 C03 single 1.390 0.020
MLG C03 C02 double 1.390 0.020
MLG H03 C03 single 1.083 0.020
MLG C02 CL07 single 1.795 0.020
MLG C01 C02 single 1.487 0.020
MLG O09 C01 single 1.370 0.020
MLG C10 O09 single 1.426 0.020
MLG C11 C10 single 1.524 0.020
MLG C12 C11 single 1.524 0.020
MLG H111 C11 single 1.092 0.020
MLG H112 C11 single 1.092 0.020
MLG H101 C10 single 1.092 0.020
MLG H102 C10 single 1.092 0.020
MLG N13 C12 single 1.469 0.020
MLG H121 C12 single 1.092 0.020
MLG H122 C12 single 1.092 0.020
MLG C17 N13 single 1.469 0.020
MLG C14 N13 single 1.469 0.020
MLG H171 C17 single 1.059 0.020
MLG H172 C17 single 1.059 0.020
MLG H173 C17 single 1.059 0.020
MLG C15 C14 single 1.470 0.020
MLG H141 C14 single 1.092 0.020
MLG H142 C14 single 1.092 0.020
MLG C16 C15 triple 1.278 0.020
MLG H16 C16 single 1.022 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
MLG CL07 C02 C03 120.000 3.000
MLG CL07 C02 C01 120.000 3.000
MLG C03 C02 C01 120.000 3.000
MLG C02 C03 H03 120.000 3.000
MLG C02 C03 C04 120.000 3.000
MLG H03 C03 C04 120.000 3.000
MLG C03 C04 CL08 120.000 3.000
MLG C03 C04 C05 120.000 3.000
MLG CL08 C04 C05 120.000 3.000
MLG C04 C05 H05 120.000 3.000
MLG C04 C05 C06 120.000 3.000
MLG H05 C05 C06 120.000 3.000
MLG C02 C01 C06 120.000 3.000
MLG C02 C01 O09 120.000 3.000
MLG C06 C01 O09 120.000 3.000
MLG C01 C06 H06 120.000 3.000
MLG C01 C06 C05 120.000 3.000
MLG H06 C06 C05 120.000 3.000
MLG C01 O09 C10 120.000 3.000
MLG O09 C10 H101 109.470 3.000
MLG O09 C10 H102 109.470 3.000
MLG O09 C10 C11 109.470 3.000
MLG H101 C10 H102 107.900 3.000
MLG H101 C10 C11 109.470 3.000
MLG H102 C10 C11 109.470 3.000
MLG C10 C11 H111 109.470 3.000
MLG C10 C11 H112 109.470 3.000
MLG C10 C11 C12 111.000 3.000
MLG H111 C11 H112 107.900 3.000
MLG H111 C11 C12 109.470 3.000
MLG H112 C11 C12 109.470 3.000
MLG C11 C12 H121 109.470 3.000
MLG C11 C12 H122 109.470 3.000
MLG C11 C12 N13 109.470 3.000
MLG H121 C12 H122 107.900 3.000
MLG H121 C12 N13 109.470 3.000
MLG H122 C12 N13 109.470 3.000
MLG C12 N13 C17 109.470 3.000
MLG C12 N13 C14 109.470 3.000
MLG C17 N13 C14 109.470 3.000
MLG N13 C17 H173 109.470 3.000
MLG N13 C17 H172 109.470 3.000
MLG N13 C17 H171 109.470 3.000
MLG H173 C17 H172 109.470 3.000
MLG H173 C17 H171 109.470 3.000
MLG H172 C17 H171 109.470 3.000
MLG N13 C14 H141 109.470 3.000
MLG N13 C14 H142 109.470 3.000
MLG N13 C14 C15 109.500 3.000
MLG H141 C14 H142 107.900 3.000
MLG H141 C14 C15 109.500 3.000
MLG H142 C14 C15 109.500 3.000
MLG C14 C15 C16 180.000 3.000
MLG C15 C16 H16 179.956 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
MLG CONST_1 CL07 C02 C03 C04 180.000 0.000 0
MLG CONST_2 C02 C03 C04 C05 0.000 0.000 0
MLG CONST_3 C03 C04 C05 C06 0.000 0.000 0
MLG CONST_4 CL07 C02 C01 O09 0.000 0.000 0
MLG CONST_5 C02 C01 C06 C05 0.000 0.000 0
MLG CONST_6 C01 C06 C05 C04 0.000 0.000 0
MLG var_1 C02 C01 O09 C10 179.702 20.000 1
MLG var_2 C01 O09 C10 C11 179.996 20.000 1
MLG var_3 O09 C10 C11 C12 179.989 20.000 3
MLG var_4 C10 C11 C12 N13 179.990 20.000 3
MLG var_5 C11 C12 N13 C14 -179.961 20.000 1
MLG var_6 C12 N13 C17 H171 179.948 20.000 1
MLG var_7 C12 N13 C14 C15 -179.962 20.000 1
MLG var_8 N13 C14 C15 C16 34.068 20.000 1
MLG var_9 C14 C15 C16 H16 -159.725 20.000 1
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
MLG chir_01 N13 C12 C17 C14 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
MLG plan-1 C06 0.020
MLG plan-1 C05 0.020
MLG plan-1 C01 0.020
MLG plan-1 H06 0.020
MLG plan-1 C04 0.020
MLG plan-1 C03 0.020
MLG plan-1 C02 0.020
MLG plan-1 H05 0.020
MLG plan-1 CL08 0.020
MLG plan-1 H03 0.020
MLG plan-1 CL07 0.020
MLG plan-1 O09 0.020
# ------------------------------------------------------
|
