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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
HCZ HCZ '6-chloro-3,4-dihydro-2H-1,2,4-benzot' non-polymer 25 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCZ
#
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
HCZ O17 O OS 0.000 0.000 0.000 0.000
HCZ S15 S ST 0.000 -1.031 -0.264 -0.941
HCZ O16 O OS 0.000 -1.163 0.429 -2.176
HCZ C07 C CR6 0.000 -2.565 -0.076 -0.084
HCZ C06 C CR16 0.000 -2.855 1.112 0.554
HCZ H06 H H 0.000 -2.132 1.919 0.548
HCZ N14 N NH1 0.000 -0.944 -1.889 -1.308
HCZ HN14 H H 0.000 -0.080 -2.408 -1.246
HCZ C13 C CH2 0.000 -2.209 -2.523 -1.731
HCZ H13 H H 0.000 -2.047 -3.588 -1.912
HCZ H13A H H 0.000 -2.572 -2.051 -2.646
HCZ N12 N NH1 0.000 -3.197 -2.353 -0.669
HCZ HN12 H H 0.000 -3.705 -3.166 -0.351
HCZ C08 C CR6 0.000 -3.475 -1.125 -0.072
HCZ C09 C CR16 0.000 -4.696 -0.953 0.576
HCZ H09 H H 0.000 -5.422 -1.757 0.581
HCZ C10 C CR6 0.000 -4.984 0.237 1.211
HCZ CL11 CL CL 0.000 -6.506 0.440 2.022
HCZ C05 C CR6 0.000 -4.065 1.273 1.201
HCZ S02 S ST 0.000 -4.436 2.790 2.018
HCZ O03 O OS 0.000 -3.321 3.645 1.802
HCZ O04 O OS 0.000 -4.912 2.444 3.311
HCZ N01 N NH2 0.000 -5.713 3.478 1.217
HCZ HN0A H H 0.000 -6.607 2.994 1.145
HCZ HN01 H H 0.000 -5.626 4.397 0.785
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
HCZ O17 n/a S15 START
HCZ S15 O17 N14 .
HCZ O16 S15 . .
HCZ C07 S15 C06 .
HCZ C06 C07 H06 .
HCZ H06 C06 . .
HCZ N14 S15 C13 .
HCZ HN14 N14 . .
HCZ C13 N14 N12 .
HCZ H13 C13 . .
HCZ H13A C13 . .
HCZ N12 C13 C08 .
HCZ HN12 N12 . .
HCZ C08 N12 C09 .
HCZ C09 C08 C10 .
HCZ H09 C09 . .
HCZ C10 C09 C05 .
HCZ CL11 C10 . .
HCZ C05 C10 S02 .
HCZ S02 C05 N01 .
HCZ O03 S02 . .
HCZ O04 S02 . .
HCZ N01 S02 HN01 .
HCZ HN0A N01 . .
HCZ HN01 N01 . END
HCZ C05 C06 . ADD
HCZ C07 C08 . 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
HCZ N01 S02 single 1.600 0.020
HCZ O03 S02 double 1.436 0.020
HCZ O04 S02 double 1.436 0.020
HCZ S02 C05 single 1.595 0.020
HCZ C05 C06 double 1.390 0.020
HCZ C05 C10 single 1.487 0.020
HCZ C06 C07 single 1.390 0.020
HCZ C07 C08 double 1.487 0.020
HCZ C07 S15 single 1.595 0.020
HCZ C09 C08 single 1.390 0.020
HCZ C08 N12 single 1.350 0.020
HCZ C10 C09 double 1.390 0.020
HCZ CL11 C10 single 1.795 0.020
HCZ N12 C13 single 1.450 0.020
HCZ C13 N14 single 1.450 0.020
HCZ N14 S15 single 1.600 0.020
HCZ O16 S15 double 1.436 0.020
HCZ S15 O17 double 1.436 0.020
HCZ HN01 N01 single 1.010 0.020
HCZ HN0A N01 single 1.010 0.020
HCZ H06 C06 single 1.083 0.020
HCZ H09 C09 single 1.083 0.020
HCZ HN12 N12 single 1.010 0.020
HCZ H13 C13 single 1.092 0.020
HCZ H13A C13 single 1.092 0.020
HCZ HN14 N14 single 1.010 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
HCZ O17 S15 O16 109.500 3.000
HCZ O17 S15 C07 109.500 3.000
HCZ O17 S15 N14 109.500 3.000
HCZ O16 S15 C07 109.500 3.000
HCZ O16 S15 N14 109.500 3.000
HCZ C07 S15 N14 109.500 3.000
HCZ S15 C07 C06 120.000 3.000
HCZ S15 C07 C08 120.000 3.000
HCZ C06 C07 C08 120.000 3.000
HCZ C07 C06 H06 120.000 3.000
HCZ C07 C06 C05 120.000 3.000
HCZ H06 C06 C05 120.000 3.000
HCZ S15 N14 HN14 120.000 3.000
HCZ S15 N14 C13 120.000 3.000
HCZ HN14 N14 C13 118.500 3.000
HCZ N14 C13 H13 109.470 3.000
HCZ N14 C13 H13A 109.470 3.000
HCZ N14 C13 N12 109.470 3.000
HCZ H13 C13 H13A 107.900 3.000
HCZ H13 C13 N12 109.470 3.000
HCZ H13A C13 N12 109.470 3.000
HCZ C13 N12 HN12 118.500 3.000
HCZ C13 N12 C08 120.000 3.000
HCZ HN12 N12 C08 120.000 3.000
HCZ N12 C08 C09 120.000 3.000
HCZ N12 C08 C07 120.000 3.000
HCZ C09 C08 C07 120.000 3.000
HCZ C08 C09 H09 120.000 3.000
HCZ C08 C09 C10 120.000 3.000
HCZ H09 C09 C10 120.000 3.000
HCZ C09 C10 CL11 120.000 3.000
HCZ C09 C10 C05 120.000 3.000
HCZ CL11 C10 C05 120.000 3.000
HCZ C10 C05 S02 120.000 3.000
HCZ C10 C05 C06 120.000 3.000
HCZ S02 C05 C06 120.000 3.000
HCZ C05 S02 O03 109.500 3.000
HCZ C05 S02 O04 109.500 3.000
HCZ C05 S02 N01 109.500 3.000
HCZ O03 S02 O04 109.500 3.000
HCZ O03 S02 N01 109.500 3.000
HCZ O04 S02 N01 109.500 3.000
HCZ S02 N01 HN0A 120.000 3.000
HCZ S02 N01 HN01 120.000 3.000
HCZ HN0A N01 HN01 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
HCZ var_1 O17 S15 C07 C06 60.000 20.000 1
HCZ CONST_1 S15 C07 C08 N12 0.000 0.000 0
HCZ CONST_2 S15 C07 C06 C05 180.000 0.000 0
HCZ var_2 O17 S15 N14 C13 150.000 20.000 1
HCZ var_3 S15 N14 C13 N12 -60.000 20.000 3
HCZ var_4 N14 C13 N12 C08 60.000 20.000 3
HCZ var_5 C13 N12 C08 C09 150.000 20.000 1
HCZ CONST_3 N12 C08 C09 C10 180.000 0.000 0
HCZ CONST_4 C08 C09 C10 C05 0.000 0.000 0
HCZ CONST_5 C09 C10 C05 S02 180.000 0.000 0
HCZ CONST_6 C10 C05 C06 C07 0.000 0.000 0
HCZ var_6 C10 C05 S02 N01 -65.302 20.000 1
HCZ var_7 C05 S02 N01 HN01 -119.970 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
HCZ chir_01 S02 N01 O03 O04 negativ
HCZ chir_02 S15 C07 N14 O16 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
HCZ plan-1 N01 0.020
HCZ plan-1 S02 0.020
HCZ plan-1 HN01 0.020
HCZ plan-1 HN0A 0.020
HCZ plan-2 C05 0.020
HCZ plan-2 S02 0.020
HCZ plan-2 C06 0.020
HCZ plan-2 C10 0.020
HCZ plan-2 C07 0.020
HCZ plan-2 C08 0.020
HCZ plan-2 C09 0.020
HCZ plan-2 H06 0.020
HCZ plan-2 S15 0.020
HCZ plan-2 N12 0.020
HCZ plan-2 H09 0.020
HCZ plan-2 CL11 0.020
HCZ plan-2 HN12 0.020
HCZ plan-3 N12 0.020
HCZ plan-3 C08 0.020
HCZ plan-3 C13 0.020
HCZ plan-3 HN12 0.020
HCZ plan-4 N14 0.020
HCZ plan-4 C13 0.020
HCZ plan-4 S15 0.020
HCZ plan-4 HN14 0.020
# ------------------------------------------------------
|
