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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
LCF LCF '"[6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCF
#
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
LCF CL1 CL CL 0.000 0.000 0.000 0.000
LCF C21 C CR6 0.000 -1.591 -0.602 -0.258
LCF C20 C CR16 0.000 -2.310 -1.153 0.802
LCF H20 H H 0.000 -1.867 -1.202 1.789
LCF C19 C CR16 0.000 -3.600 -1.641 0.593
LCF H19 H H 0.000 -4.159 -2.069 1.416
LCF C22 C CR16 0.000 -2.162 -0.539 -1.530
LCF H22 H H 0.000 -1.604 -0.112 -2.354
LCF C23 C CR16 0.000 -3.452 -1.027 -1.740
LCF H23 H H 0.000 -3.895 -0.979 -2.727
LCF C18 C CR6 0.000 -4.171 -1.576 -0.679
LCF C7 C CR5 0.000 -5.499 -2.079 -0.896
LCF C6 C CR5 0.000 -6.750 -1.395 -0.795
LCF C5 C CR5 0.000 -7.712 -2.320 -1.103
LCF C4 C CH2 0.000 -9.179 -2.445 -1.238
LCF H41 H H 0.000 -9.619 -1.647 -1.839
LCF H42 H H 0.000 -9.691 -2.500 -0.276
LCF C3 C CT 0.000 -9.330 -3.814 -1.992
LCF C11 C CH3 0.000 -9.502 -3.569 -3.501
LCF H113 H H 0.000 -10.309 -2.902 -3.664
LCF H112 H H 0.000 -8.613 -3.148 -3.897
LCF H111 H H 0.000 -9.702 -4.488 -3.991
LCF C10 C CH3 0.000 -10.531 -4.605 -1.467
LCF H103 H H 0.000 -11.383 -4.390 -2.058
LCF H102 H H 0.000 -10.321 -5.642 -1.515
LCF H101 H H 0.000 -10.722 -4.331 -0.461
LCF N N NR5 0.000 -7.088 -3.499 -1.370
LCF C2 C CH2 0.000 -7.998 -4.574 -1.723
LCF H22A H H 0.000 -8.143 -5.290 -0.911
LCF H21 H H 0.000 -7.693 -5.108 -2.626
LCF C1 C CR5 0.000 -5.748 -3.393 -1.260
LCF C8 C CH2 0.000 -4.842 -4.533 -1.507
LCF H81 H H 0.000 -5.365 -5.452 -1.236
LCF H82 H H 0.000 -3.961 -4.415 -0.872
LCF C9 C C 0.000 -4.415 -4.602 -2.957
LCF O2 O OC -0.500 -4.857 -3.848 -3.852
LCF O1 O OC -0.500 -3.601 -5.526 -3.179
LCF C12 C CR6 0.000 -7.045 -0.034 -0.455
LCF C17 C CR16 0.000 -7.263 0.325 0.876
LCF H17 H H 0.000 -7.209 -0.426 1.654
LCF C16 C CR16 0.000 -7.548 1.650 1.205
LCF H16 H H 0.000 -7.715 1.927 2.239
LCF C15 C CR16 0.000 -7.618 2.619 0.204
LCF H15 H H 0.000 -7.840 3.647 0.460
LCF C14 C CR16 0.000 -7.402 2.262 -1.127
LCF H14 H H 0.000 -7.456 3.014 -1.905
LCF C13 C CR16 0.000 -7.116 0.937 -1.457
LCF H13 H H 0.000 -6.948 0.661 -2.491
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
LCF CL1 n/a C21 START
LCF C21 CL1 C22 .
LCF C20 C21 C19 .
LCF H20 C20 . .
LCF C19 C20 H19 .
LCF H19 C19 . .
LCF C22 C21 C23 .
LCF H22 C22 . .
LCF C23 C22 C18 .
LCF H23 C23 . .
LCF C18 C23 C7 .
LCF C7 C18 C6 .
LCF C6 C7 C12 .
LCF C5 C6 N .
LCF C4 C5 C3 .
LCF H41 C4 . .
LCF H42 C4 . .
LCF C3 C4 C10 .
LCF C11 C3 H111 .
LCF H113 C11 . .
LCF H112 C11 . .
LCF H111 C11 . .
LCF C10 C3 H101 .
LCF H103 C10 . .
LCF H102 C10 . .
LCF H101 C10 . .
LCF N C5 C1 .
LCF C2 N H21 .
LCF H22A C2 . .
LCF H21 C2 . .
LCF C1 N C8 .
LCF C8 C1 C9 .
LCF H81 C8 . .
LCF H82 C8 . .
LCF C9 C8 O1 .
LCF O2 C9 . .
LCF O1 C9 . .
LCF C12 C6 C17 .
LCF C17 C12 C16 .
LCF H17 C17 . .
LCF C16 C17 C15 .
LCF H16 C16 . .
LCF C15 C16 C14 .
LCF H15 C15 . .
LCF C14 C15 C13 .
LCF H14 C14 . .
LCF C13 C14 H13 .
LCF H13 C13 . END
LCF C1 C7 . ADD
LCF C2 C3 . ADD
LCF C12 C13 . ADD
LCF C18 C19 . 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
LCF C1 C7 double 1.490 0.020
LCF C1 N single 1.337 0.020
LCF C8 C1 single 1.510 0.020
LCF C2 C3 single 1.524 0.020
LCF C2 N single 1.462 0.020
LCF H21 C2 single 1.092 0.020
LCF H22A C2 single 1.092 0.020
LCF C3 C4 single 1.524 0.020
LCF C10 C3 single 1.524 0.020
LCF C11 C3 single 1.524 0.020
LCF C4 C5 single 1.510 0.020
LCF H41 C4 single 1.092 0.020
LCF H42 C4 single 1.092 0.020
LCF C5 C6 double 1.490 0.020
LCF N C5 single 1.337 0.020
LCF C6 C7 single 1.490 0.020
LCF C12 C6 single 1.490 0.020
LCF C7 C18 single 1.490 0.020
LCF C9 C8 single 1.510 0.020
LCF H81 C8 single 1.092 0.020
LCF H82 C8 single 1.092 0.020
LCF O1 C9 deloc 1.250 0.020
LCF O2 C9 deloc 1.250 0.020
LCF H101 C10 single 1.059 0.020
LCF H102 C10 single 1.059 0.020
LCF H103 C10 single 1.059 0.020
LCF H111 C11 single 1.059 0.020
LCF H112 C11 single 1.059 0.020
LCF H113 C11 single 1.059 0.020
LCF C12 C13 double 1.390 0.020
LCF C17 C12 single 1.390 0.020
LCF C13 C14 single 1.390 0.020
LCF H13 C13 single 1.083 0.020
LCF C14 C15 double 1.390 0.020
LCF H14 C14 single 1.083 0.020
LCF C15 C16 single 1.390 0.020
LCF H15 C15 single 1.083 0.020
LCF C16 C17 double 1.390 0.020
LCF H16 C16 single 1.083 0.020
LCF H17 C17 single 1.083 0.020
LCF C18 C19 double 1.390 0.020
LCF C18 C23 single 1.390 0.020
LCF C19 C20 single 1.390 0.020
LCF H19 C19 single 1.083 0.020
LCF C20 C21 double 1.390 0.020
LCF H20 C20 single 1.083 0.020
LCF C22 C21 single 1.390 0.020
LCF C21 CL1 single 1.795 0.020
LCF C23 C22 double 1.390 0.020
LCF H22 C22 single 1.083 0.020
LCF H23 C23 single 1.083 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
LCF CL1 C21 C20 120.000 3.000
LCF CL1 C21 C22 120.000 3.000
LCF C20 C21 C22 120.000 3.000
LCF C21 C20 H20 120.000 3.000
LCF C21 C20 C19 120.000 3.000
LCF H20 C20 C19 120.000 3.000
LCF C20 C19 H19 120.000 3.000
LCF C20 C19 C18 120.000 3.000
LCF H19 C19 C18 120.000 3.000
LCF C21 C22 H22 120.000 3.000
LCF C21 C22 C23 120.000 3.000
LCF H22 C22 C23 120.000 3.000
LCF C22 C23 H23 120.000 3.000
LCF C22 C23 C18 120.000 3.000
LCF H23 C23 C18 120.000 3.000
LCF C23 C18 C7 120.000 3.000
LCF C23 C18 C19 120.000 3.000
LCF C7 C18 C19 120.000 3.000
LCF C18 C7 C6 126.000 3.000
LCF C18 C7 C1 126.000 3.000
LCF C6 C7 C1 108.000 3.000
LCF C7 C6 C5 108.000 3.000
LCF C7 C6 C12 126.000 3.000
LCF C5 C6 C12 126.000 3.000
LCF C6 C5 C4 126.000 3.000
LCF C6 C5 N 108.000 3.000
LCF C4 C5 N 126.000 3.000
LCF C5 C4 H41 109.470 3.000
LCF C5 C4 H42 109.470 3.000
LCF C5 C4 C3 109.470 3.000
LCF H41 C4 H42 107.900 3.000
LCF H41 C4 C3 109.470 3.000
LCF H42 C4 C3 109.470 3.000
LCF C4 C3 C11 111.000 3.000
LCF C4 C3 C10 111.000 3.000
LCF C4 C3 C2 111.000 3.000
LCF C11 C3 C10 111.000 3.000
LCF C11 C3 C2 111.000 3.000
LCF C10 C3 C2 111.000 3.000
LCF C3 C11 H113 109.470 3.000
LCF C3 C11 H112 109.470 3.000
LCF C3 C11 H111 109.470 3.000
LCF H113 C11 H112 109.470 3.000
LCF H113 C11 H111 109.470 3.000
LCF H112 C11 H111 109.470 3.000
LCF C3 C10 H103 109.470 3.000
LCF C3 C10 H102 109.470 3.000
LCF C3 C10 H101 109.470 3.000
LCF H103 C10 H102 109.470 3.000
LCF H103 C10 H101 109.470 3.000
LCF H102 C10 H101 109.470 3.000
LCF C5 N C2 126.000 3.000
LCF C5 N C1 108.000 3.000
LCF C2 N C1 126.000 3.000
LCF N C2 H22A 109.500 3.000
LCF N C2 H21 109.500 3.000
LCF N C2 C3 109.500 3.000
LCF H22A C2 H21 107.900 3.000
LCF H22A C2 C3 109.470 3.000
LCF H21 C2 C3 109.470 3.000
LCF N C1 C8 126.000 3.000
LCF N C1 C7 108.000 3.000
LCF C8 C1 C7 126.000 3.000
LCF C1 C8 H81 109.470 3.000
LCF C1 C8 H82 109.470 3.000
LCF C1 C8 C9 109.500 3.000
LCF H81 C8 H82 107.900 3.000
LCF H81 C8 C9 109.470 3.000
LCF H82 C8 C9 109.470 3.000
LCF C8 C9 O2 118.500 3.000
LCF C8 C9 O1 118.500 3.000
LCF O2 C9 O1 123.000 3.000
LCF C6 C12 C17 120.000 3.000
LCF C6 C12 C13 120.000 3.000
LCF C17 C12 C13 120.000 3.000
LCF C12 C17 H17 120.000 3.000
LCF C12 C17 C16 120.000 3.000
LCF H17 C17 C16 120.000 3.000
LCF C17 C16 H16 120.000 3.000
LCF C17 C16 C15 120.000 3.000
LCF H16 C16 C15 120.000 3.000
LCF C16 C15 H15 120.000 3.000
LCF C16 C15 C14 120.000 3.000
LCF H15 C15 C14 120.000 3.000
LCF C15 C14 H14 120.000 3.000
LCF C15 C14 C13 120.000 3.000
LCF H14 C14 C13 120.000 3.000
LCF C14 C13 H13 120.000 3.000
LCF C14 C13 C12 120.000 3.000
LCF H13 C13 C12 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
LCF CONST_1 CL1 C21 C20 C19 180.000 0.000 0
LCF CONST_2 C21 C20 C19 C18 0.000 0.000 0
LCF CONST_3 CL1 C21 C22 C23 180.000 0.000 0
LCF CONST_4 C21 C22 C23 C18 0.000 0.000 0
LCF CONST_5 C22 C23 C18 C7 180.000 0.000 0
LCF CONST_6 C23 C18 C19 C20 0.000 0.000 0
LCF var_1 C23 C18 C7 C6 -90.086 20.000 1
LCF CONST_7 C18 C7 C6 C12 0.000 0.000 0
LCF CONST_8 C7 C6 C5 N 0.000 0.000 0
LCF var_2 C6 C5 C4 C3 180.000 20.000 2
LCF var_3 C5 C4 C3 C10 150.000 20.000 1
LCF var_4 C4 C3 C11 H111 -174.255 20.000 1
LCF var_5 C4 C3 C10 H101 -26.861 20.000 1
LCF CONST_9 C6 C5 N C1 0.000 0.000 0
LCF var_6 C5 N C2 C3 0.000 20.000 1
LCF var_7 N C2 C3 C4 -30.000 20.000 1
LCF CONST_10 C5 N C1 C8 180.000 0.000 0
LCF CONST_11 N C1 C7 C18 180.000 0.000 0
LCF var_8 N C1 C8 C9 90.079 20.000 2
LCF var_9 C1 C8 C9 O1 177.093 20.000 3
LCF var_10 C7 C6 C12 C17 -89.983 20.000 1
LCF CONST_12 C6 C12 C13 C14 180.000 0.000 0
LCF CONST_13 C6 C12 C17 C16 180.000 0.000 0
LCF CONST_14 C12 C17 C16 C15 0.000 0.000 0
LCF CONST_15 C17 C16 C15 C14 0.000 0.000 0
LCF CONST_16 C16 C15 C14 C13 0.000 0.000 0
LCF CONST_17 C15 C14 C13 C12 0.000 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
LCF chir_01 C3 C2 C4 C10 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
LCF plan-1 C1 0.020
LCF plan-1 C7 0.020
LCF plan-1 N 0.020
LCF plan-1 C8 0.020
LCF plan-1 C5 0.020
LCF plan-1 C6 0.020
LCF plan-1 C4 0.020
LCF plan-1 C12 0.020
LCF plan-1 C18 0.020
LCF plan-1 C2 0.020
LCF plan-2 C9 0.020
LCF plan-2 C8 0.020
LCF plan-2 O1 0.020
LCF plan-2 O2 0.020
LCF plan-3 C12 0.020
LCF plan-3 C6 0.020
LCF plan-3 C13 0.020
LCF plan-3 C17 0.020
LCF plan-3 C14 0.020
LCF plan-3 C15 0.020
LCF plan-3 C16 0.020
LCF plan-3 H13 0.020
LCF plan-3 H14 0.020
LCF plan-3 H15 0.020
LCF plan-3 H16 0.020
LCF plan-3 H17 0.020
LCF plan-4 C18 0.020
LCF plan-4 C7 0.020
LCF plan-4 C19 0.020
LCF plan-4 C23 0.020
LCF plan-4 C20 0.020
LCF plan-4 C21 0.020
LCF plan-4 C22 0.020
LCF plan-4 H19 0.020
LCF plan-4 H20 0.020
LCF plan-4 CL1 0.020
LCF plan-4 H22 0.020
LCF plan-4 H23 0.020
# ------------------------------------------------------
|
