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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
C50 C50 '1-[3-(2,3-dichlorophenoxy)propoxy]-6' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C50
#
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
C50 CL21 CL CL 0.000 0.000 0.000 0.000
C50 C16 C CR6 0.000 -1.575 -0.731 -0.027
C50 C15 C CR6 0.000 -2.706 0.063 0.023
C50 CL20 CL CL 0.000 -2.553 1.790 0.113
C50 C17 C CR16 0.000 -1.697 -2.108 -0.099
C50 H17 H H 0.000 -0.811 -2.728 -0.139
C50 C18 C CR16 0.000 -2.950 -2.692 -0.121
C50 H18 H H 0.000 -3.043 -3.769 -0.181
C50 C19 C CR16 0.000 -4.083 -1.903 -0.065
C50 H19 H H 0.000 -5.063 -2.363 -0.074
C50 C14 C CR6 0.000 -3.964 -0.523 0.002
C50 O13 O O2 0.000 -5.078 0.254 0.051
C50 C12 C CH2 0.000 -6.340 -0.417 0.024
C50 H12 H H 0.000 -6.411 -1.090 0.882
C50 H12A H H 0.000 -6.425 -0.995 -0.898
C50 C11 C CH2 0.000 -7.468 0.615 0.088
C50 H11 H H 0.000 -7.394 1.287 -0.769
C50 H11A H H 0.000 -7.381 1.192 1.011
C50 C10 C CH2 0.000 -8.818 -0.103 0.060
C50 H10 H H 0.000 -8.890 -0.776 0.917
C50 H10A H H 0.000 -8.903 -0.681 -0.863
C50 O9 O O2 0.000 -9.872 0.859 0.119
C50 N5 N NR6 0.000 -11.171 0.295 0.098
C50 C6 C CT 0.000 -11.878 0.059 -1.169
C50 C22 C CH3 0.000 -11.268 0.928 -2.271
C50 H22B H H 0.000 -10.249 0.668 -2.404
C50 H22A H H 0.000 -11.792 0.770 -3.178
C50 H22 H H 0.000 -11.337 1.949 -1.996
C50 C23 C CH3 0.000 -11.767 -1.417 -1.555
C50 H23B H H 0.000 -10.747 -1.672 -1.689
C50 H23A H H 0.000 -12.181 -2.017 -0.786
C50 H23 H H 0.000 -12.294 -1.588 -2.458
C50 N1 N NRD6 0.000 -13.289 0.416 -0.983
C50 C4 C CR6 0.000 -11.813 -0.051 1.262
C50 N8 N NH2 0.000 -11.104 -0.434 2.365
C50 HN8A H H 0.000 -10.093 -0.467 2.334
C50 HN8 H H 0.000 -11.586 -0.687 3.219
C50 N3 N NRD6 0.000 -13.133 -0.004 1.292
C50 C2 C CR6 0.000 -13.836 0.348 0.202
C50 N7 N NH2 0.000 -15.177 0.646 0.338
C50 HN7A H H 0.000 -15.624 0.600 1.248
C50 HN7 H H 0.000 -15.729 0.914 -0.470
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
C50 CL21 n/a C16 START
C50 C16 CL21 C17 .
C50 C15 C16 CL20 .
C50 CL20 C15 . .
C50 C17 C16 C18 .
C50 H17 C17 . .
C50 C18 C17 C19 .
C50 H18 C18 . .
C50 C19 C18 C14 .
C50 H19 C19 . .
C50 C14 C19 O13 .
C50 O13 C14 C12 .
C50 C12 O13 C11 .
C50 H12 C12 . .
C50 H12A C12 . .
C50 C11 C12 C10 .
C50 H11 C11 . .
C50 H11A C11 . .
C50 C10 C11 O9 .
C50 H10 C10 . .
C50 H10A C10 . .
C50 O9 C10 N5 .
C50 N5 O9 C4 .
C50 C6 N5 N1 .
C50 C22 C6 H22 .
C50 H22B C22 . .
C50 H22A C22 . .
C50 H22 C22 . .
C50 C23 C6 H23 .
C50 H23B C23 . .
C50 H23A C23 . .
C50 H23 C23 . .
C50 N1 C6 . .
C50 C4 N5 N3 .
C50 N8 C4 HN8 .
C50 HN8A N8 . .
C50 HN8 N8 . .
C50 N3 C4 C2 .
C50 C2 N3 N7 .
C50 N7 C2 HN7 .
C50 HN7A N7 . .
C50 HN7 N7 . END
C50 N1 C2 . ADD
C50 C14 C15 . 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
C50 N1 C2 double 1.350 0.020
C50 N1 C6 single 1.462 0.020
C50 N7 C2 single 1.355 0.020
C50 C2 N3 single 1.350 0.020
C50 N3 C4 double 1.350 0.020
C50 C4 N5 single 1.410 0.020
C50 N8 C4 single 1.355 0.020
C50 C6 N5 single 1.465 0.020
C50 N5 O9 single 1.335 0.020
C50 C23 C6 single 1.524 0.020
C50 C22 C6 single 1.524 0.020
C50 HN7 N7 single 1.010 0.020
C50 HN7A N7 single 1.010 0.020
C50 HN8 N8 single 1.010 0.020
C50 HN8A N8 single 1.010 0.020
C50 O9 C10 single 1.426 0.020
C50 C10 C11 single 1.524 0.020
C50 H10 C10 single 1.092 0.020
C50 H10A C10 single 1.092 0.020
C50 C11 C12 single 1.524 0.020
C50 H11 C11 single 1.092 0.020
C50 H11A C11 single 1.092 0.020
C50 C12 O13 single 1.426 0.020
C50 H12 C12 single 1.092 0.020
C50 H12A C12 single 1.092 0.020
C50 O13 C14 single 1.370 0.020
C50 C14 C19 double 1.390 0.020
C50 C14 C15 single 1.487 0.020
C50 C15 C16 double 1.487 0.020
C50 CL20 C15 single 1.795 0.020
C50 C17 C16 single 1.390 0.020
C50 C16 CL21 single 1.795 0.020
C50 C18 C17 double 1.390 0.020
C50 H17 C17 single 1.083 0.020
C50 C19 C18 single 1.390 0.020
C50 H18 C18 single 1.083 0.020
C50 H19 C19 single 1.083 0.020
C50 H22 C22 single 1.059 0.020
C50 H22A C22 single 1.059 0.020
C50 H22B C22 single 1.059 0.020
C50 H23 C23 single 1.059 0.020
C50 H23A C23 single 1.059 0.020
C50 H23B C23 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
C50 CL21 C16 C15 120.000 3.000
C50 CL21 C16 C17 120.000 3.000
C50 C15 C16 C17 120.000 3.000
C50 C16 C15 CL20 120.000 3.000
C50 C16 C15 C14 120.000 3.000
C50 CL20 C15 C14 120.000 3.000
C50 C16 C17 H17 120.000 3.000
C50 C16 C17 C18 120.000 3.000
C50 H17 C17 C18 120.000 3.000
C50 C17 C18 H18 120.000 3.000
C50 C17 C18 C19 120.000 3.000
C50 H18 C18 C19 120.000 3.000
C50 C18 C19 H19 120.000 3.000
C50 C18 C19 C14 120.000 3.000
C50 H19 C19 C14 120.000 3.000
C50 C19 C14 O13 120.000 3.000
C50 C19 C14 C15 120.000 3.000
C50 O13 C14 C15 120.000 3.000
C50 C14 O13 C12 120.000 3.000
C50 O13 C12 H12 109.470 3.000
C50 O13 C12 H12A 109.470 3.000
C50 O13 C12 C11 109.470 3.000
C50 H12 C12 H12A 107.900 3.000
C50 H12 C12 C11 109.470 3.000
C50 H12A C12 C11 109.470 3.000
C50 C12 C11 H11 109.470 3.000
C50 C12 C11 H11A 109.470 3.000
C50 C12 C11 C10 111.000 3.000
C50 H11 C11 H11A 107.900 3.000
C50 H11 C11 C10 109.470 3.000
C50 H11A C11 C10 109.470 3.000
C50 C11 C10 H10 109.470 3.000
C50 C11 C10 H10A 109.470 3.000
C50 C11 C10 O9 109.470 3.000
C50 H10 C10 H10A 107.900 3.000
C50 H10 C10 O9 109.470 3.000
C50 H10A C10 O9 109.470 3.000
C50 C10 O9 N5 120.000 3.000
C50 O9 N5 C6 120.000 3.000
C50 O9 N5 C4 120.000 3.000
C50 C6 N5 C4 120.000 3.000
C50 N5 C6 C23 109.500 3.000
C50 N5 C6 C22 109.500 3.000
C50 N5 C6 N1 109.500 3.000
C50 C23 C6 C22 111.000 3.000
C50 C23 C6 N1 109.500 3.000
C50 C22 C6 N1 109.500 3.000
C50 C6 C23 H23B 109.470 3.000
C50 C6 C23 H23A 109.470 3.000
C50 C6 C23 H23 109.470 3.000
C50 H23B C23 H23A 109.470 3.000
C50 H23B C23 H23 109.470 3.000
C50 H23A C23 H23 109.470 3.000
C50 C6 C22 H22B 109.470 3.000
C50 C6 C22 H22A 109.470 3.000
C50 C6 C22 H22 109.470 3.000
C50 H22B C22 H22A 109.470 3.000
C50 H22B C22 H22 109.470 3.000
C50 H22A C22 H22 109.470 3.000
C50 C6 N1 C2 120.000 3.000
C50 N5 C4 N8 120.000 3.000
C50 N5 C4 N3 120.000 3.000
C50 N8 C4 N3 120.000 3.000
C50 C4 N8 HN8A 120.000 3.000
C50 C4 N8 HN8 120.000 3.000
C50 HN8A N8 HN8 120.000 3.000
C50 C4 N3 C2 120.000 3.000
C50 N3 C2 N7 120.000 3.000
C50 N3 C2 N1 120.000 3.000
C50 N7 C2 N1 120.000 3.000
C50 C2 N7 HN7A 120.000 3.000
C50 C2 N7 HN7 120.000 3.000
C50 HN7A N7 HN7 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
C50 CONST_1 CL21 C16 C15 CL20 0.000 0.000 0
C50 CONST_2 CL21 C16 C17 C18 180.000 0.000 0
C50 CONST_3 C16 C17 C18 C19 0.000 0.000 0
C50 CONST_4 C17 C18 C19 C14 0.000 0.000 0
C50 CONST_5 C18 C19 C14 O13 180.000 0.000 0
C50 CONST_6 C19 C14 C15 C16 0.000 0.000 0
C50 var_1 C19 C14 O13 C12 -0.223 20.000 1
C50 var_2 C14 O13 C12 C11 179.940 20.000 1
C50 var_3 O13 C12 C11 C10 179.993 20.000 3
C50 var_4 C12 C11 C10 O9 -179.968 20.000 3
C50 var_5 C11 C10 O9 N5 -179.989 20.000 1
C50 var_6 C10 O9 N5 C4 89.992 20.000 1
C50 CONST_7 O9 N5 C6 N1 -150.000 0.000 0
C50 var_7 N5 C6 C23 H23 178.835 20.000 1
C50 var_8 N5 C6 C22 H22 -58.827 20.000 1
C50 CONST_8 N5 C6 N1 C2 -30.000 0.000 0
C50 CONST_9 C6 N1 C2 N3 0.000 0.000 0
C50 CONST_10 O9 N5 C4 N3 150.000 0.000 0
C50 CONST_11 N5 C4 N8 HN8 -179.992 0.000 0
C50 CONST_12 N5 C4 N3 C2 0.000 0.000 0
C50 CONST_13 C4 N3 C2 N7 180.000 0.000 0
C50 CONST_14 N3 C2 N7 HN7 -179.995 0.000 0
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
C50 chir_01 C6 N1 N5 C22 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
C50 plan-1 N1 0.020
C50 plan-1 C2 0.020
C50 plan-1 C6 0.020
C50 plan-1 N3 0.020
C50 plan-1 C4 0.020
C50 plan-1 N5 0.020
C50 plan-1 N7 0.020
C50 plan-1 N8 0.020
C50 plan-1 O9 0.020
C50 plan-1 HN7A 0.020
C50 plan-1 HN7 0.020
C50 plan-1 HN8A 0.020
C50 plan-1 HN8 0.020
C50 plan-2 N7 0.020
C50 plan-2 C2 0.020
C50 plan-2 HN7 0.020
C50 plan-2 HN7A 0.020
C50 plan-3 N8 0.020
C50 plan-3 C4 0.020
C50 plan-3 HN8 0.020
C50 plan-3 HN8A 0.020
C50 plan-4 C14 0.020
C50 plan-4 O13 0.020
C50 plan-4 C15 0.020
C50 plan-4 C19 0.020
C50 plan-4 C16 0.020
C50 plan-4 C17 0.020
C50 plan-4 C18 0.020
C50 plan-4 CL20 0.020
C50 plan-4 CL21 0.020
C50 plan-4 H17 0.020
C50 plan-4 H18 0.020
C50 plan-4 H19 0.020
# ------------------------------------------------------
|
