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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
DZP DZP '7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYD' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZP
#
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
DZP CL CL CL 0.000 0.000 0.000 0.000
DZP C9 C CR6 0.000 -1.711 -0.294 0.002
DZP C8 C CR16 0.000 -2.191 -1.594 0.005
DZP H8 H H 0.000 -1.498 -2.426 0.005
DZP C7 C CR16 0.000 -3.548 -1.830 0.008
DZP H7 H H 0.000 -3.915 -2.849 0.010
DZP C14 C CR16 0.000 -2.591 0.764 -0.001
DZP H14 H H 0.000 -2.211 1.778 -0.003
DZP C13 C CR6 0.000 -3.976 0.540 0.000
DZP C6 C CR6 0.000 -4.456 -0.765 0.010
DZP N2 N N 0.000 -5.805 -1.085 0.012
DZP C20 C CH3 0.000 -6.233 -2.199 0.862
DZP H203 H H 0.000 -5.740 -3.087 0.559
DZP H202 H H 0.000 -5.991 -1.990 1.872
DZP H201 H H 0.000 -7.281 -2.332 0.773
DZP C18 C C 0.000 -6.743 -0.456 -0.693
DZP O1 O O 0.000 -7.886 -0.856 -0.644
DZP C17 C CH2 0.000 -6.420 0.738 -1.549
DZP H171 H H 0.000 -7.316 1.062 -2.082
DZP H172 H H 0.000 -5.643 0.475 -2.270
DZP N15 N N 0.000 -5.943 1.821 -0.690
DZP C5 C C 0.000 -4.858 1.717 -0.006
DZP C12 C CR6 0.000 -4.468 2.870 0.839
DZP C11 C CR16 0.000 -3.635 2.680 1.941
DZP H11 H H 0.000 -3.272 1.689 2.182
DZP C1 C CR16 0.000 -3.275 3.757 2.724
DZP H1 H H 0.000 -2.627 3.610 3.580
DZP C4 C CR16 0.000 -4.927 4.151 0.532
DZP H4 H H 0.000 -5.566 4.306 -0.329
DZP C3 C CR16 0.000 -4.565 5.219 1.326
DZP H3 H H 0.000 -4.929 6.212 1.093
DZP C2 C CR16 0.000 -3.739 5.025 2.419
DZP H2 H H 0.000 -3.454 5.867 3.037
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
DZP CL n/a C9 START
DZP C9 CL C14 .
DZP C8 C9 C7 .
DZP H8 C8 . .
DZP C7 C8 H7 .
DZP H7 C7 . .
DZP C14 C9 C13 .
DZP H14 C14 . .
DZP C13 C14 C6 .
DZP C6 C13 N2 .
DZP N2 C6 C18 .
DZP C20 N2 H201 .
DZP H203 C20 . .
DZP H202 C20 . .
DZP H201 C20 . .
DZP C18 N2 C17 .
DZP O1 C18 . .
DZP C17 C18 N15 .
DZP H171 C17 . .
DZP H172 C17 . .
DZP N15 C17 C5 .
DZP C5 N15 C12 .
DZP C12 C5 C4 .
DZP C11 C12 C1 .
DZP H11 C11 . .
DZP C1 C11 H1 .
DZP H1 C1 . .
DZP C4 C12 C3 .
DZP H4 C4 . .
DZP C3 C4 C2 .
DZP H3 C3 . .
DZP C2 C3 H2 .
DZP H2 C2 . END
DZP C1 C2 . ADD
DZP C5 C13 . ADD
DZP C6 C7 . 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
DZP C1 C2 double 1.390 0.020
DZP C1 C11 single 1.390 0.020
DZP H1 C1 single 1.083 0.020
DZP C2 C3 single 1.390 0.020
DZP H2 C2 single 1.083 0.020
DZP C3 C4 double 1.390 0.020
DZP H3 C3 single 1.083 0.020
DZP C4 C12 single 1.390 0.020
DZP H4 C4 single 1.083 0.020
DZP C12 C5 single 1.500 0.020
DZP C5 C13 single 1.500 0.020
DZP C5 N15 double 1.260 0.020
DZP C6 C7 double 1.390 0.020
DZP C6 C13 single 1.487 0.020
DZP N2 C6 single 1.400 0.020
DZP C7 C8 single 1.390 0.020
DZP H7 C7 single 1.083 0.020
DZP C8 C9 double 1.390 0.020
DZP H8 C8 single 1.083 0.020
DZP C14 C9 single 1.390 0.020
DZP C9 CL single 1.795 0.020
DZP C11 C12 double 1.390 0.020
DZP H11 C11 single 1.083 0.020
DZP C13 C14 double 1.390 0.020
DZP H14 C14 single 1.083 0.020
DZP N15 C17 single 1.455 0.020
DZP C17 C18 single 1.510 0.020
DZP H171 C17 single 1.092 0.020
DZP H172 C17 single 1.092 0.020
DZP C18 N2 single 1.330 0.020
DZP O1 C18 double 1.220 0.020
DZP C20 N2 single 1.455 0.020
DZP H201 C20 single 1.059 0.020
DZP H202 C20 single 1.059 0.020
DZP H203 C20 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
DZP CL C9 C8 120.000 3.000
DZP CL C9 C14 120.000 3.000
DZP C8 C9 C14 120.000 3.000
DZP C9 C8 H8 120.000 3.000
DZP C9 C8 C7 120.000 3.000
DZP H8 C8 C7 120.000 3.000
DZP C8 C7 H7 120.000 3.000
DZP C8 C7 C6 120.000 3.000
DZP H7 C7 C6 120.000 3.000
DZP C9 C14 H14 120.000 3.000
DZP C9 C14 C13 120.000 3.000
DZP H14 C14 C13 120.000 3.000
DZP C14 C13 C6 120.000 3.000
DZP C14 C13 C5 120.000 3.000
DZP C6 C13 C5 120.000 3.000
DZP C13 C6 N2 120.000 3.000
DZP C13 C6 C7 120.000 3.000
DZP N2 C6 C7 120.000 3.000
DZP C6 N2 C20 120.000 3.000
DZP C6 N2 C18 120.000 3.000
DZP C20 N2 C18 127.000 3.000
DZP N2 C20 H203 109.470 3.000
DZP N2 C20 H202 109.470 3.000
DZP N2 C20 H201 109.470 3.000
DZP H203 C20 H202 109.470 3.000
DZP H203 C20 H201 109.470 3.000
DZP H202 C20 H201 109.470 3.000
DZP N2 C18 O1 123.000 3.000
DZP N2 C18 C17 116.500 3.000
DZP O1 C18 C17 120.500 3.000
DZP C18 C17 H171 109.470 3.000
DZP C18 C17 H172 109.470 3.000
DZP C18 C17 N15 109.500 3.000
DZP H171 C17 H172 107.900 3.000
DZP H171 C17 N15 109.470 3.000
DZP H172 C17 N15 109.470 3.000
DZP C17 N15 C5 127.000 3.000
DZP N15 C5 C12 120.000 3.000
DZP N15 C5 C13 120.000 3.000
DZP C12 C5 C13 120.000 3.000
DZP C5 C12 C11 120.000 3.000
DZP C5 C12 C4 120.000 3.000
DZP C11 C12 C4 120.000 3.000
DZP C12 C11 H11 120.000 3.000
DZP C12 C11 C1 120.000 3.000
DZP H11 C11 C1 120.000 3.000
DZP C11 C1 H1 120.000 3.000
DZP C11 C1 C2 120.000 3.000
DZP H1 C1 C2 120.000 3.000
DZP C12 C4 H4 120.000 3.000
DZP C12 C4 C3 120.000 3.000
DZP H4 C4 C3 120.000 3.000
DZP C4 C3 H3 120.000 3.000
DZP C4 C3 C2 120.000 3.000
DZP H3 C3 C2 120.000 3.000
DZP C3 C2 H2 120.000 3.000
DZP C3 C2 C1 120.000 3.000
DZP H2 C2 C1 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
DZP CONST_1 CL C9 C8 C7 180.000 0.000 0
DZP CONST_2 C9 C8 C7 C6 0.000 0.000 0
DZP CONST_3 CL C9 C14 C13 180.000 0.000 0
DZP CONST_4 C9 C14 C13 C6 0.000 0.000 0
DZP CONST_5 C14 C13 C6 N2 180.000 0.000 0
DZP CONST_6 C13 C6 C7 C8 0.000 0.000 0
DZP var_1 C13 C6 N2 C18 40.049 20.000 1
DZP var_2 C6 N2 C20 H201 179.737 20.000 1
DZP CONST_7 C6 N2 C18 C17 0.000 0.000 0
DZP var_3 N2 C18 C17 N15 -63.353 20.000 3
DZP var_4 C18 C17 N15 C5 63.664 20.000 1
DZP CONST_8 C17 N15 C5 C12 180.000 0.000 0
DZP var_5 N15 C5 C13 C14 139.629 20.000 1
DZP var_6 N15 C5 C12 C4 -23.873 20.000 1
DZP CONST_9 C5 C12 C11 C1 180.000 0.000 0
DZP CONST_10 C12 C11 C1 C2 0.000 0.000 0
DZP CONST_11 C11 C1 C2 C3 0.000 0.000 0
DZP CONST_12 C5 C12 C4 C3 180.000 0.000 0
DZP CONST_13 C12 C4 C3 C2 0.000 0.000 0
DZP CONST_14 C4 C3 C2 C1 0.000 0.000 0
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
DZP plan-1 C1 0.020
DZP plan-1 C2 0.020
DZP plan-1 C11 0.020
DZP plan-1 H1 0.020
DZP plan-1 C3 0.020
DZP plan-1 C4 0.020
DZP plan-1 C12 0.020
DZP plan-1 H2 0.020
DZP plan-1 H3 0.020
DZP plan-1 H4 0.020
DZP plan-1 H11 0.020
DZP plan-1 C5 0.020
DZP plan-2 C5 0.020
DZP plan-2 C12 0.020
DZP plan-2 C13 0.020
DZP plan-2 N15 0.020
DZP plan-2 C17 0.020
DZP plan-3 C6 0.020
DZP plan-3 C7 0.020
DZP plan-3 C13 0.020
DZP plan-3 N2 0.020
DZP plan-3 C8 0.020
DZP plan-3 C9 0.020
DZP plan-3 C14 0.020
DZP plan-3 H7 0.020
DZP plan-3 H8 0.020
DZP plan-3 CL 0.020
DZP plan-3 C5 0.020
DZP plan-3 H14 0.020
DZP plan-4 C18 0.020
DZP plan-4 C17 0.020
DZP plan-4 N2 0.020
DZP plan-4 O1 0.020
DZP plan-5 N2 0.020
DZP plan-5 C6 0.020
DZP plan-5 C18 0.020
DZP plan-5 C20 0.020
# ------------------------------------------------------
|
