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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
CXZ CXZ '4-chloro-6-{5-[(2-morpholin-4-ylethy' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXZ
#
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
CXZ CL CL CL 0.000 0.000 0.000 0.000
CXZ C16 C CR6 0.000 -0.777 -1.320 -0.819
CXZ C15 C CR16 0.000 -1.991 -1.791 -0.365
CXZ H15 H H 0.000 -2.459 -1.339 0.501
CXZ C17 C CR6 0.000 -0.175 -1.896 -1.931
CXZ O4 O OH1 0.000 1.021 -1.426 -2.374
CXZ HO4 H H 0.000 1.737 -1.907 -1.937
CXZ C18 C CR16 0.000 -0.791 -2.950 -2.590
CXZ H18 H H 0.000 -0.320 -3.394 -3.459
CXZ C19 C CR6 0.000 -2.005 -3.434 -2.138
CXZ O3 O OH1 0.000 -2.606 -4.470 -2.779
CXZ HO3 H H 0.000 -3.182 -4.127 -3.476
CXZ C14 C CR6 0.000 -2.616 -2.851 -1.022
CXZ C13 C CR5 0.000 -3.918 -3.360 -0.537
CXZ N3 N NRD5 0.000 -4.244 -4.614 -0.358
CXZ O2 O O2 0.000 -5.573 -4.696 0.115
CXZ C3 C CR56 0.000 -6.088 -3.453 0.232
CXZ C2 C CR16 0.000 -7.325 -2.974 0.644
CXZ H2 H H 0.000 -8.098 -3.666 0.954
CXZ C4 C CR56 0.000 -5.091 -2.550 -0.165
CXZ C5 C CR16 0.000 -5.345 -1.179 -0.146
CXZ H5 H H 0.000 -4.577 -0.479 -0.452
CXZ C6 C CR6 0.000 -6.582 -0.718 0.266
CXZ C1 C CR16 0.000 -7.569 -1.618 0.660
CXZ H1 H H 0.000 -8.536 -1.250 0.980
CXZ N1 N NH1 0.000 -6.842 0.657 0.287
CXZ HN1 H H 0.000 -6.128 1.311 0.002
CXZ C7 C CH2 0.000 -8.152 1.147 0.723
CXZ H7 H H 0.000 -8.337 0.827 1.750
CXZ H7A H H 0.000 -8.928 0.740 0.071
CXZ C8 C CH2 0.000 -8.174 2.676 0.651
CXZ H8 H H 0.000 -7.988 2.994 -0.377
CXZ H8A H H 0.000 -7.397 3.081 1.302
CXZ N2 N NT 0.000 -9.487 3.167 1.088
CXZ C12 C CH2 0.000 -10.541 2.765 0.145
CXZ H12 H H 0.000 -10.550 1.677 0.050
CXZ H12A H H 0.000 -10.347 3.213 -0.832
CXZ C11 C CH2 0.000 -11.897 3.245 0.669
CXZ H11 H H 0.000 -12.116 2.754 1.619
CXZ H11A H H 0.000 -12.677 2.997 -0.055
CXZ O1 O O2 0.000 -11.854 4.663 0.860
CXZ C10 C CH2 0.000 -10.839 5.089 1.773
CXZ H10 H H 0.000 -11.027 4.654 2.757
CXZ H10A H H 0.000 -10.851 6.179 1.850
CXZ C9 C CH2 0.000 -9.473 4.627 1.261
CXZ H9A H H 0.000 -8.701 4.902 1.983
CXZ H9 H H 0.000 -9.261 5.106 0.303
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
CXZ CL n/a C16 START
CXZ C16 CL C17 .
CXZ C15 C16 H15 .
CXZ H15 C15 . .
CXZ C17 C16 C18 .
CXZ O4 C17 HO4 .
CXZ HO4 O4 . .
CXZ C18 C17 C19 .
CXZ H18 C18 . .
CXZ C19 C18 C14 .
CXZ O3 C19 HO3 .
CXZ HO3 O3 . .
CXZ C14 C19 C13 .
CXZ C13 C14 C4 .
CXZ N3 C13 O2 .
CXZ O2 N3 C3 .
CXZ C3 O2 C2 .
CXZ C2 C3 H2 .
CXZ H2 C2 . .
CXZ C4 C13 C5 .
CXZ C5 C4 C6 .
CXZ H5 C5 . .
CXZ C6 C5 N1 .
CXZ C1 C6 H1 .
CXZ H1 C1 . .
CXZ N1 C6 C7 .
CXZ HN1 N1 . .
CXZ C7 N1 C8 .
CXZ H7 C7 . .
CXZ H7A C7 . .
CXZ C8 C7 N2 .
CXZ H8 C8 . .
CXZ H8A C8 . .
CXZ N2 C8 C12 .
CXZ C12 N2 C11 .
CXZ H12 C12 . .
CXZ H12A C12 . .
CXZ C11 C12 O1 .
CXZ H11 C11 . .
CXZ H11A C11 . .
CXZ O1 C11 C10 .
CXZ C10 O1 C9 .
CXZ H10 C10 . .
CXZ H10A C10 . .
CXZ C9 C10 H9 .
CXZ H9A C9 . .
CXZ H9 C9 . END
CXZ C1 C2 . ADD
CXZ C3 C4 . ADD
CXZ N2 C9 . ADD
CXZ 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
CXZ C1 C2 double 1.390 0.020
CXZ C1 C6 single 1.390 0.020
CXZ C2 C3 single 1.390 0.020
CXZ C3 C4 double 1.490 0.020
CXZ C3 O2 single 1.329 0.020
CXZ C5 C4 single 1.390 0.020
CXZ C4 C13 single 1.490 0.020
CXZ C6 C5 double 1.390 0.020
CXZ N1 C6 single 1.350 0.020
CXZ C7 N1 single 1.450 0.020
CXZ C8 C7 single 1.524 0.020
CXZ N2 C8 single 1.469 0.020
CXZ N2 C9 single 1.469 0.020
CXZ C12 N2 single 1.469 0.020
CXZ C9 C10 single 1.524 0.020
CXZ C10 O1 single 1.426 0.020
CXZ O1 C11 single 1.426 0.020
CXZ C11 C12 single 1.524 0.020
CXZ N3 C13 double 1.350 0.020
CXZ C13 C14 single 1.490 0.020
CXZ O2 N3 single 1.337 0.020
CXZ C14 C15 double 1.390 0.020
CXZ C14 C19 single 1.487 0.020
CXZ C15 C16 single 1.390 0.020
CXZ C17 C16 double 1.487 0.020
CXZ C16 CL single 1.795 0.020
CXZ C18 C17 single 1.390 0.020
CXZ O4 C17 single 1.362 0.020
CXZ C19 C18 double 1.390 0.020
CXZ O3 C19 single 1.362 0.020
CXZ H1 C1 single 1.083 0.020
CXZ H2 C2 single 1.083 0.020
CXZ H5 C5 single 1.083 0.020
CXZ HN1 N1 single 1.010 0.020
CXZ H7 C7 single 1.092 0.020
CXZ H7A C7 single 1.092 0.020
CXZ H8 C8 single 1.092 0.020
CXZ H8A C8 single 1.092 0.020
CXZ H9 C9 single 1.092 0.020
CXZ H9A C9 single 1.092 0.020
CXZ H10 C10 single 1.092 0.020
CXZ H10A C10 single 1.092 0.020
CXZ H11 C11 single 1.092 0.020
CXZ H11A C11 single 1.092 0.020
CXZ H12 C12 single 1.092 0.020
CXZ H12A C12 single 1.092 0.020
CXZ H15 C15 single 1.083 0.020
CXZ H18 C18 single 1.083 0.020
CXZ HO3 O3 single 0.967 0.020
CXZ HO4 O4 single 0.967 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
CXZ CL C16 C15 120.000 3.000
CXZ CL C16 C17 120.000 3.000
CXZ C15 C16 C17 120.000 3.000
CXZ C16 C15 H15 120.000 3.000
CXZ C16 C15 C14 120.000 3.000
CXZ H15 C15 C14 120.000 3.000
CXZ C16 C17 O4 120.000 3.000
CXZ C16 C17 C18 120.000 3.000
CXZ O4 C17 C18 120.000 3.000
CXZ C17 O4 HO4 109.470 3.000
CXZ C17 C18 H18 120.000 3.000
CXZ C17 C18 C19 120.000 3.000
CXZ H18 C18 C19 120.000 3.000
CXZ C18 C19 O3 120.000 3.000
CXZ C18 C19 C14 120.000 3.000
CXZ O3 C19 C14 120.000 3.000
CXZ C19 O3 HO3 109.470 3.000
CXZ C19 C14 C13 120.000 3.000
CXZ C19 C14 C15 120.000 3.000
CXZ C13 C14 C15 120.000 3.000
CXZ C14 C13 N3 126.000 3.000
CXZ C14 C13 C4 126.000 3.000
CXZ N3 C13 C4 108.000 3.000
CXZ C13 N3 O2 108.000 3.000
CXZ N3 O2 C3 120.000 3.000
CXZ O2 C3 C2 120.000 3.000
CXZ O2 C3 C4 120.000 3.000
CXZ C2 C3 C4 120.000 3.000
CXZ C3 C2 H2 120.000 3.000
CXZ C3 C2 C1 120.000 3.000
CXZ H2 C2 C1 120.000 3.000
CXZ C13 C4 C5 126.000 3.000
CXZ C13 C4 C3 108.000 3.000
CXZ C5 C4 C3 120.000 3.000
CXZ C4 C5 H5 120.000 3.000
CXZ C4 C5 C6 120.000 3.000
CXZ H5 C5 C6 120.000 3.000
CXZ C5 C6 C1 120.000 3.000
CXZ C5 C6 N1 120.000 3.000
CXZ C1 C6 N1 120.000 3.000
CXZ C6 C1 H1 120.000 3.000
CXZ C6 C1 C2 120.000 3.000
CXZ H1 C1 C2 120.000 3.000
CXZ C6 N1 HN1 120.000 3.000
CXZ C6 N1 C7 120.000 3.000
CXZ HN1 N1 C7 118.500 3.000
CXZ N1 C7 H7 109.470 3.000
CXZ N1 C7 H7A 109.470 3.000
CXZ N1 C7 C8 112.000 3.000
CXZ H7 C7 H7A 107.900 3.000
CXZ H7 C7 C8 109.470 3.000
CXZ H7A C7 C8 109.470 3.000
CXZ C7 C8 H8 109.470 3.000
CXZ C7 C8 H8A 109.470 3.000
CXZ C7 C8 N2 109.470 3.000
CXZ H8 C8 H8A 107.900 3.000
CXZ H8 C8 N2 109.470 3.000
CXZ H8A C8 N2 109.470 3.000
CXZ C8 N2 C12 109.470 3.000
CXZ C8 N2 C9 109.470 3.000
CXZ C12 N2 C9 109.470 3.000
CXZ N2 C12 H12 109.470 3.000
CXZ N2 C12 H12A 109.470 3.000
CXZ N2 C12 C11 109.470 3.000
CXZ H12 C12 H12A 107.900 3.000
CXZ H12 C12 C11 109.470 3.000
CXZ H12A C12 C11 109.470 3.000
CXZ C12 C11 H11 109.470 3.000
CXZ C12 C11 H11A 109.470 3.000
CXZ C12 C11 O1 109.470 3.000
CXZ H11 C11 H11A 107.900 3.000
CXZ H11 C11 O1 109.470 3.000
CXZ H11A C11 O1 109.470 3.000
CXZ C11 O1 C10 111.800 3.000
CXZ O1 C10 H10 109.470 3.000
CXZ O1 C10 H10A 109.470 3.000
CXZ O1 C10 C9 109.470 3.000
CXZ H10 C10 H10A 107.900 3.000
CXZ H10 C10 C9 109.470 3.000
CXZ H10A C10 C9 109.470 3.000
CXZ C10 C9 H9A 109.470 3.000
CXZ C10 C9 H9 109.470 3.000
CXZ C10 C9 N2 109.470 3.000
CXZ H9A C9 H9 107.900 3.000
CXZ H9A C9 N2 109.470 3.000
CXZ H9 C9 N2 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
CXZ CONST_1 CL C16 C15 C14 180.000 0.000 0
CXZ CONST_2 CL C16 C17 C18 180.000 0.000 0
CXZ var_1 C16 C17 O4 HO4 90.003 20.000 1
CXZ CONST_3 C16 C17 C18 C19 0.000 0.000 0
CXZ CONST_4 C17 C18 C19 C14 0.000 0.000 0
CXZ var_2 C18 C19 O3 HO3 -89.736 20.000 1
CXZ CONST_5 C18 C19 C14 C13 180.000 0.000 0
CXZ CONST_6 C19 C14 C15 C16 0.000 0.000 0
CXZ var_3 C19 C14 C13 C4 -133.591 20.000 1
CXZ CONST_7 C14 C13 N3 O2 180.000 0.000 0
CXZ CONST_8 C13 N3 O2 C3 0.000 0.000 0
CXZ CONST_9 N3 O2 C3 C2 180.000 0.000 0
CXZ CONST_10 O2 C3 C4 C13 0.000 0.000 0
CXZ CONST_11 O2 C3 C2 C1 180.000 0.000 0
CXZ CONST_12 C14 C13 C4 C5 0.000 0.000 0
CXZ CONST_13 C13 C4 C5 C6 180.000 0.000 0
CXZ CONST_14 C4 C5 C6 N1 180.000 0.000 0
CXZ CONST_15 C5 C6 C1 C2 0.000 0.000 0
CXZ CONST_16 C6 C1 C2 C3 0.000 0.000 0
CXZ var_4 C5 C6 N1 C7 179.969 20.000 1
CXZ var_5 C6 N1 C7 C8 -179.995 20.000 3
CXZ var_6 N1 C7 C8 N2 -179.977 20.000 3
CXZ var_7 C7 C8 N2 C12 -66.416 20.000 1
CXZ var_8 C8 N2 C9 C10 180.000 20.000 1
CXZ var_9 C8 N2 C12 C11 180.000 20.000 1
CXZ var_10 N2 C12 C11 O1 60.000 20.000 3
CXZ var_11 C12 C11 O1 C10 -60.000 20.000 1
CXZ var_12 C11 O1 C10 C9 60.000 20.000 1
CXZ var_13 O1 C10 C9 N2 -60.000 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
CXZ chir_01 N2 C8 C9 C12 negativ
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
CXZ plan-1 C1 0.020
CXZ plan-1 C2 0.020
CXZ plan-1 C6 0.020
CXZ plan-1 H1 0.020
CXZ plan-1 C5 0.020
CXZ plan-1 C3 0.020
CXZ plan-1 H2 0.020
CXZ plan-1 C4 0.020
CXZ plan-1 O2 0.020
CXZ plan-1 C13 0.020
CXZ plan-1 N3 0.020
CXZ plan-1 H5 0.020
CXZ plan-1 N1 0.020
CXZ plan-1 C14 0.020
CXZ plan-1 HN1 0.020
CXZ plan-2 N1 0.020
CXZ plan-2 C6 0.020
CXZ plan-2 C7 0.020
CXZ plan-2 HN1 0.020
CXZ plan-3 C14 0.020
CXZ plan-3 C13 0.020
CXZ plan-3 C15 0.020
CXZ plan-3 C19 0.020
CXZ plan-3 C16 0.020
CXZ plan-3 C17 0.020
CXZ plan-3 C18 0.020
CXZ plan-3 H15 0.020
CXZ plan-3 CL 0.020
CXZ plan-3 O4 0.020
CXZ plan-3 H18 0.020
CXZ plan-3 O3 0.020
# ------------------------------------------------------
|
