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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
22K 22K '5-[(1R,3S)-3-aminocyclohexyl]-6-brom' non-polymer 44 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_22K
#
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
22K BR10 BR BR 0.000 0.000 0.000 0.000
22K C08 C CR6 0.000 -1.706 -0.814 -0.056
22K C09 C CR6 0.000 -1.823 -2.178 -0.003
22K N11 N NH2 0.000 -0.702 -2.974 0.092
22K HN1A H H 0.000 0.222 -2.557 0.125
22K HN11 H H 0.000 -0.791 -3.983 0.130
22K N03 N NR56 0.000 -3.074 -2.738 -0.047
22K C07 C CR6 0.000 -2.858 -0.032 -0.152
22K C18 C CH1 0.000 -2.741 1.469 -0.209
22K H18 H H 0.000 -2.076 1.753 -1.036
22K C23 C CH2 0.000 -2.164 1.987 1.110
22K H23 H H 0.000 -1.176 1.551 1.271
22K H23A H H 0.000 -2.825 1.704 1.932
22K C22 C CH2 0.000 -2.046 3.512 1.050
22K H22 H H 0.000 -1.384 3.793 0.229
22K H22A H H 0.000 -1.634 3.881 1.991
22K C21 C CH2 0.000 -3.431 4.123 0.824
22K H21 H H 0.000 -3.346 5.211 0.783
22K H21A H H 0.000 -4.092 3.841 1.647
22K C20 C CH1 0.000 -4.006 3.604 -0.496
22K H20 H H 0.000 -3.341 3.888 -1.323
22K N24 N NH2 0.000 -5.336 4.191 -0.713
22K HN2A H H 0.000 -6.150 3.595 -0.798
22K HN24 H H 0.000 -5.447 5.196 -0.779
22K C19 C CH2 0.000 -4.125 2.080 -0.436
22K H19A H H 0.000 -4.537 1.710 -1.378
22K H19 H H 0.000 -4.788 1.798 0.385
22K N06 N NRD6 0.000 -4.045 -0.598 -0.191
22K C02 C CR56 0.000 -4.177 -1.929 -0.141
22K C01 C CR5 0.000 -5.293 -2.770 -0.166
22K C05 C CR15 0.000 -4.826 -4.084 -0.080
22K H05 H H 0.000 -5.444 -4.973 -0.069
22K N04 N NRD5 0.000 -3.515 -4.064 -0.014
22K C12 C CR5 0.000 -6.713 -2.345 -0.260
22K C16 C CR15 0.000 -7.640 -2.824 -1.138
22K H16 H H 0.000 -7.474 -3.581 -1.894
22K N15 N NR5 0.000 -8.804 -2.181 -0.894
22K C17 C CH3 0.000 -10.067 -2.390 -1.605
22K H17B H H 0.000 -10.117 -3.392 -1.940
22K H17A H H 0.000 -10.873 -2.193 -0.949
22K H17 H H 0.000 -10.113 -1.735 -2.433
22K N14 N NRD5 0.000 -8.592 -1.278 0.155
22K C13 C CR15 0.000 -7.345 -1.372 0.537
22K H13 H H 0.000 -6.879 -0.800 1.330
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
22K BR10 n/a C08 START
22K C08 BR10 C07 .
22K C09 C08 N03 .
22K N11 C09 HN11 .
22K HN1A N11 . .
22K HN11 N11 . .
22K N03 C09 . .
22K C07 C08 N06 .
22K C18 C07 C23 .
22K H18 C18 . .
22K C23 C18 C22 .
22K H23 C23 . .
22K H23A C23 . .
22K C22 C23 C21 .
22K H22 C22 . .
22K H22A C22 . .
22K C21 C22 C20 .
22K H21 C21 . .
22K H21A C21 . .
22K C20 C21 C19 .
22K H20 C20 . .
22K N24 C20 HN24 .
22K HN2A N24 . .
22K HN24 N24 . .
22K C19 C20 H19 .
22K H19A C19 . .
22K H19 C19 . .
22K N06 C07 C02 .
22K C02 N06 C01 .
22K C01 C02 C12 .
22K C05 C01 N04 .
22K H05 C05 . .
22K N04 C05 . .
22K C12 C01 C16 .
22K C16 C12 N15 .
22K H16 C16 . .
22K N15 C16 N14 .
22K C17 N15 H17 .
22K H17B C17 . .
22K H17A C17 . .
22K H17 C17 . .
22K N14 N15 C13 .
22K C13 N14 H13 .
22K H13 C13 . END
22K C02 N03 . ADD
22K N03 N04 . ADD
22K C12 C13 . ADD
22K 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
22K C05 C01 single 1.387 0.020
22K C01 C02 double 1.490 0.020
22K C12 C01 single 1.490 0.020
22K C02 N03 single 1.337 0.020
22K C02 N06 single 1.355 0.020
22K N03 N04 single 1.402 0.020
22K N03 C09 single 1.337 0.020
22K N04 C05 double 1.350 0.020
22K H05 C05 single 1.083 0.020
22K N06 C07 double 1.350 0.020
22K C07 C08 single 1.487 0.020
22K C18 C07 single 1.480 0.020
22K C09 C08 double 1.487 0.020
22K C08 BR10 single 1.890 0.020
22K N11 C09 single 1.355 0.020
22K HN11 N11 single 1.010 0.020
22K HN1A N11 single 1.010 0.020
22K C12 C13 single 1.387 0.020
22K C16 C12 double 1.387 0.020
22K C13 N14 double 1.350 0.020
22K H13 C13 single 1.083 0.020
22K N14 N15 single 1.402 0.020
22K N15 C16 single 1.337 0.020
22K C17 N15 single 1.485 0.020
22K H16 C16 single 1.083 0.020
22K H17 C17 single 1.059 0.020
22K H17A C17 single 1.059 0.020
22K H17B C17 single 1.059 0.020
22K C23 C18 single 1.524 0.020
22K C18 C19 single 1.524 0.020
22K H18 C18 single 1.099 0.020
22K C19 C20 single 1.524 0.020
22K H19 C19 single 1.092 0.020
22K H19A C19 single 1.092 0.020
22K C20 C21 single 1.524 0.020
22K N24 C20 single 1.450 0.020
22K H20 C20 single 1.099 0.020
22K C21 C22 single 1.524 0.020
22K H21 C21 single 1.092 0.020
22K H21A C21 single 1.092 0.020
22K C22 C23 single 1.524 0.020
22K H22 C22 single 1.092 0.020
22K H22A C22 single 1.092 0.020
22K H23 C23 single 1.092 0.020
22K H23A C23 single 1.092 0.020
22K HN24 N24 single 1.010 0.020
22K HN2A N24 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
22K BR10 C08 C09 120.000 3.000
22K BR10 C08 C07 120.000 3.000
22K C09 C08 C07 120.000 3.000
22K C08 C09 N11 120.000 3.000
22K C08 C09 N03 120.000 3.000
22K N11 C09 N03 120.000 3.000
22K C09 N11 HN1A 120.000 3.000
22K C09 N11 HN11 120.000 3.000
22K HN1A N11 HN11 120.000 3.000
22K C09 N03 C02 120.000 3.000
22K C09 N03 N04 120.000 3.000
22K C02 N03 N04 120.000 3.000
22K C08 C07 C18 120.000 3.000
22K C08 C07 N06 120.000 3.000
22K C18 C07 N06 120.000 3.000
22K C07 C18 H18 109.470 3.000
22K C07 C18 C23 109.470 3.000
22K C07 C18 C19 109.470 3.000
22K H18 C18 C23 108.340 3.000
22K H18 C18 C19 108.340 3.000
22K C23 C18 C19 109.470 3.000
22K C18 C23 H23 109.470 3.000
22K C18 C23 H23A 109.470 3.000
22K C18 C23 C22 111.000 3.000
22K H23 C23 H23A 107.900 3.000
22K H23 C23 C22 109.470 3.000
22K H23A C23 C22 109.470 3.000
22K C23 C22 H22 109.470 3.000
22K C23 C22 H22A 109.470 3.000
22K C23 C22 C21 111.000 3.000
22K H22 C22 H22A 107.900 3.000
22K H22 C22 C21 109.470 3.000
22K H22A C22 C21 109.470 3.000
22K C22 C21 H21 109.470 3.000
22K C22 C21 H21A 109.470 3.000
22K C22 C21 C20 111.000 3.000
22K H21 C21 H21A 107.900 3.000
22K H21 C21 C20 109.470 3.000
22K H21A C21 C20 109.470 3.000
22K C21 C20 H20 108.340 3.000
22K C21 C20 N24 109.470 3.000
22K C21 C20 C19 109.470 3.000
22K H20 C20 N24 109.470 3.000
22K H20 C20 C19 108.340 3.000
22K N24 C20 C19 109.470 3.000
22K C20 N24 HN2A 120.000 3.000
22K C20 N24 HN24 120.000 3.000
22K HN2A N24 HN24 120.000 3.000
22K C20 C19 H19A 109.470 3.000
22K C20 C19 H19 109.470 3.000
22K C20 C19 C18 111.000 3.000
22K H19A C19 H19 107.900 3.000
22K H19A C19 C18 109.470 3.000
22K H19 C19 C18 109.470 3.000
22K C07 N06 C02 120.000 3.000
22K N06 C02 C01 120.000 3.000
22K N06 C02 N03 120.000 3.000
22K C01 C02 N03 108.000 3.000
22K C02 C01 C05 108.000 3.000
22K C02 C01 C12 108.000 3.000
22K C05 C01 C12 108.000 3.000
22K C01 C05 H05 126.000 3.000
22K C01 C05 N04 108.000 3.000
22K H05 C05 N04 126.000 3.000
22K C05 N04 N03 108.000 3.000
22K C01 C12 C16 108.000 3.000
22K C01 C12 C13 108.000 3.000
22K C16 C12 C13 108.000 3.000
22K C12 C16 H16 126.000 3.000
22K C12 C16 N15 108.000 3.000
22K H16 C16 N15 126.000 3.000
22K C16 N15 C17 126.000 3.000
22K C16 N15 N14 108.000 3.000
22K C17 N15 N14 108.000 3.000
22K N15 C17 H17B 109.470 3.000
22K N15 C17 H17A 109.470 3.000
22K N15 C17 H17 109.470 3.000
22K H17B C17 H17A 109.470 3.000
22K H17B C17 H17 109.470 3.000
22K H17A C17 H17 109.470 3.000
22K N15 N14 C13 108.000 3.000
22K N14 C13 H13 126.000 3.000
22K N14 C13 C12 108.000 3.000
22K H13 C13 C12 126.000 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
22K CONST_1 BR10 C08 C09 N03 180.000 0.000 0
22K CONST_2 C08 C09 N11 HN11 -179.941 0.000 0
22K CONST_3 C08 C09 N03 C02 0.000 0.000 0
22K CONST_4 C09 N03 N04 C05 180.000 0.000 0
22K CONST_5 BR10 C08 C07 N06 180.000 0.000 0
22K var_1 C08 C07 C18 C23 -64.931 20.000 1
22K var_2 C07 C18 C19 C20 180.000 20.000 3
22K var_3 C07 C18 C23 C22 180.000 20.000 3
22K var_4 C18 C23 C22 C21 60.000 20.000 3
22K var_5 C23 C22 C21 C20 -60.000 20.000 3
22K var_6 C22 C21 C20 C19 60.000 20.000 3
22K var_7 C21 C20 N24 HN24 60.036 20.000 1
22K var_8 C21 C20 C19 C18 -60.000 20.000 3
22K CONST_6 C08 C07 N06 C02 0.000 0.000 0
22K CONST_7 C07 N06 C02 C01 180.000 0.000 0
22K CONST_8 N06 C02 N03 C09 0.000 0.000 0
22K CONST_9 N06 C02 C01 C12 0.000 0.000 0
22K CONST_10 C02 C01 C05 N04 0.000 0.000 0
22K CONST_11 C01 C05 N04 N03 0.000 0.000 0
22K CONST_12 C02 C01 C12 C16 180.000 0.000 0
22K CONST_13 C01 C12 C13 N14 180.000 0.000 0
22K CONST_14 C01 C12 C16 N15 180.000 0.000 0
22K CONST_15 C12 C16 N15 N14 0.000 0.000 0
22K var_9 C16 N15 C17 H17 -89.741 20.000 1
22K CONST_16 C16 N15 N14 C13 0.000 0.000 0
22K CONST_17 N15 N14 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
22K chir_01 C18 C07 C19 C23 negativ
22K chir_02 C20 C19 C21 N24 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
22K plan-1 C01 0.020
22K plan-1 C02 0.020
22K plan-1 C05 0.020
22K plan-1 C12 0.020
22K plan-1 N04 0.020
22K plan-1 N03 0.020
22K plan-1 N06 0.020
22K plan-1 C07 0.020
22K plan-1 C08 0.020
22K plan-1 C09 0.020
22K plan-1 H05 0.020
22K plan-1 C18 0.020
22K plan-1 BR10 0.020
22K plan-1 N11 0.020
22K plan-1 HN1A 0.020
22K plan-1 HN11 0.020
22K plan-2 N11 0.020
22K plan-2 C09 0.020
22K plan-2 HN11 0.020
22K plan-2 HN1A 0.020
22K plan-3 C12 0.020
22K plan-3 C01 0.020
22K plan-3 C13 0.020
22K plan-3 C16 0.020
22K plan-3 N14 0.020
22K plan-3 N15 0.020
22K plan-3 H13 0.020
22K plan-3 C17 0.020
22K plan-3 H16 0.020
22K plan-4 N24 0.020
22K plan-4 C20 0.020
22K plan-4 HN24 0.020
22K plan-4 HN2A 0.020
# ------------------------------------------------------
|
