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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
LZC LZC '5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROP' non-polymer 46 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZC
#
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
LZC N20 N NS 0.000 0.000 0.000 0.000
LZC C19 C CSP 0.000 0.911 0.342 -0.617
LZC C18 C CR5 0.000 2.023 0.768 -1.381
LZC C21 C CR15 0.000 2.980 -0.013 -2.036
LZC H21 H H 0.000 2.970 -1.095 -2.067
LZC N22 N NRD5 0.000 3.910 0.756 -2.620
LZC N23 N NR56 0.000 3.520 2.041 -2.341
LZC C5 C CR6 0.000 4.128 3.192 -2.775
LZC N4 N NH1 0.000 5.260 3.068 -3.568
LZC H4 H H 0.000 5.686 2.158 -3.667
LZC C2 C CH1 0.000 5.854 4.200 -4.262
LZC H2 H H 0.000 5.781 5.081 -3.609
LZC C3 C CH3 0.000 5.067 4.483 -5.542
LZC H3C3 H H 0.000 5.436 5.367 -5.995
LZC H3C2 H H 0.000 5.177 3.671 -6.212
LZC H3C1 H H 0.000 4.042 4.610 -5.307
LZC C1 C CH3 0.000 7.333 3.930 -4.541
LZC H1C3 H H 0.000 7.927 4.612 -3.989
LZC H1C2 H H 0.000 7.573 2.939 -4.251
LZC H1C1 H H 0.000 7.526 4.051 -5.575
LZC C17 C CR56 0.000 2.386 2.073 -1.577
LZC N16 N NRD6 0.000 1.850 3.228 -1.181
LZC C7 C CR6 0.000 2.428 4.376 -1.593
LZC C6 C CR16 0.000 3.575 4.401 -2.376
LZC H6 H H 0.000 4.026 5.341 -2.669
LZC N8 N NH1 0.000 1.807 5.522 -1.159
LZC H8 H H 0.000 2.299 6.400 -1.248
LZC C9 C CH1 0.000 0.476 5.532 -0.576
LZC H9 H H 0.000 0.443 4.787 0.231
LZC C15 C CH2 0.000 -0.575 5.150 -1.636
LZC H151 H H 0.000 -0.428 4.097 -1.883
LZC H152 H H 0.000 -0.389 5.760 -2.522
LZC C14 C CH2 0.000 -2.013 5.367 -1.158
LZC H141 H H 0.000 -2.243 4.609 -0.406
LZC H142 H H 0.000 -2.681 5.244 -2.013
LZC C12 C CH1 0.000 -2.204 6.762 -0.554
LZC H12 H H 0.000 -2.027 7.508 -1.341
LZC N13 N NH2 0.000 -3.608 6.933 -0.045
LZC H132 H H 0.000 -4.369 7.172 -0.680
LZC H131 H H 0.000 -3.825 6.814 0.944
LZC C11 C CH2 0.000 -1.219 7.008 0.567
LZC H111 H H 0.000 -1.362 6.260 1.350
LZC H112 H H 0.000 -1.381 8.005 0.984
LZC C10 C CH2 0.000 0.190 6.910 0.024
LZC H102 H H 0.000 0.885 7.103 0.843
LZC H101 H H 0.000 0.313 7.675 -0.745
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
LZC N20 n/a C19 START
LZC C19 N20 C18 .
LZC C18 C19 C21 .
LZC C21 C18 N22 .
LZC H21 C21 . .
LZC N22 C21 N23 .
LZC N23 N22 C17 .
LZC C5 N23 N4 .
LZC N4 C5 C2 .
LZC H4 N4 . .
LZC C2 N4 C1 .
LZC H2 C2 . .
LZC C3 C2 H3C1 .
LZC H3C3 C3 . .
LZC H3C2 C3 . .
LZC H3C1 C3 . .
LZC C1 C2 H1C1 .
LZC H1C3 C1 . .
LZC H1C2 C1 . .
LZC H1C1 C1 . .
LZC C17 N23 N16 .
LZC N16 C17 C7 .
LZC C7 N16 N8 .
LZC C6 C7 H6 .
LZC H6 C6 . .
LZC N8 C7 C9 .
LZC H8 N8 . .
LZC C9 N8 C15 .
LZC H9 C9 . .
LZC C15 C9 C14 .
LZC H151 C15 . .
LZC H152 C15 . .
LZC C14 C15 C12 .
LZC H141 C14 . .
LZC H142 C14 . .
LZC C12 C14 C11 .
LZC H12 C12 . .
LZC N13 C12 H131 .
LZC H132 N13 . .
LZC H131 N13 . .
LZC C11 C12 C10 .
LZC H111 C11 . .
LZC H112 C11 . .
LZC C10 C11 H101 .
LZC H102 C10 . .
LZC H101 C10 . END
LZC C5 C6 . ADD
LZC C9 C10 . ADD
LZC C17 C18 . 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
LZC C1 C2 single 1.524 0.020
LZC C3 C2 single 1.524 0.020
LZC C2 N4 single 1.450 0.020
LZC N4 C5 single 1.350 0.020
LZC C5 C6 double 1.390 0.020
LZC C5 N23 single 1.337 0.020
LZC C6 C7 single 1.390 0.020
LZC N8 C7 single 1.350 0.020
LZC C7 N16 double 1.350 0.020
LZC C9 N8 single 1.450 0.020
LZC C9 C10 single 1.524 0.020
LZC C15 C9 single 1.524 0.020
LZC C10 C11 single 1.524 0.020
LZC C11 C12 single 1.524 0.020
LZC N13 C12 single 1.450 0.020
LZC C12 C14 single 1.524 0.020
LZC C14 C15 single 1.524 0.020
LZC N16 C17 single 1.355 0.020
LZC C17 C18 double 1.490 0.020
LZC C17 N23 single 1.337 0.020
LZC C18 C19 single 1.335 0.020
LZC C21 C18 single 1.387 0.020
LZC C19 N20 triple 1.158 0.020
LZC N22 C21 double 1.350 0.020
LZC N23 N22 single 1.402 0.020
LZC H1C1 C1 single 1.059 0.020
LZC H1C2 C1 single 1.059 0.020
LZC H1C3 C1 single 1.059 0.020
LZC H2 C2 single 1.099 0.020
LZC H3C1 C3 single 1.059 0.020
LZC H3C2 C3 single 1.059 0.020
LZC H3C3 C3 single 1.059 0.020
LZC H4 N4 single 1.010 0.020
LZC H6 C6 single 1.083 0.020
LZC H8 N8 single 1.010 0.020
LZC H9 C9 single 1.099 0.020
LZC H101 C10 single 1.092 0.020
LZC H102 C10 single 1.092 0.020
LZC H151 C15 single 1.092 0.020
LZC H152 C15 single 1.092 0.020
LZC H111 C11 single 1.092 0.020
LZC H112 C11 single 1.092 0.020
LZC H12 C12 single 1.099 0.020
LZC H131 N13 single 1.010 0.020
LZC H132 N13 single 1.010 0.020
LZC H141 C14 single 1.092 0.020
LZC H142 C14 single 1.092 0.020
LZC H21 C21 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
LZC N20 C19 C18 180.000 3.000
LZC C19 C18 C21 108.000 3.000
LZC C19 C18 C17 108.000 3.000
LZC C21 C18 C17 108.000 3.000
LZC C18 C21 H21 126.000 3.000
LZC C18 C21 N22 108.000 3.000
LZC H21 C21 N22 126.000 3.000
LZC C21 N22 N23 108.000 3.000
LZC N22 N23 C5 120.000 3.000
LZC N22 N23 C17 120.000 3.000
LZC C5 N23 C17 120.000 3.000
LZC N23 C5 N4 120.000 3.000
LZC N23 C5 C6 120.000 3.000
LZC N4 C5 C6 120.000 3.000
LZC C5 N4 H4 120.000 3.000
LZC C5 N4 C2 120.000 3.000
LZC H4 N4 C2 118.500 3.000
LZC N4 C2 H2 108.550 3.000
LZC N4 C2 C3 110.000 3.000
LZC N4 C2 C1 110.000 3.000
LZC H2 C2 C3 108.340 3.000
LZC H2 C2 C1 108.340 3.000
LZC C3 C2 C1 111.000 3.000
LZC C2 C3 H3C3 109.470 3.000
LZC C2 C3 H3C2 109.470 3.000
LZC C2 C3 H3C1 109.470 3.000
LZC H3C3 C3 H3C2 109.470 3.000
LZC H3C3 C3 H3C1 109.470 3.000
LZC H3C2 C3 H3C1 109.470 3.000
LZC C2 C1 H1C3 109.470 3.000
LZC C2 C1 H1C2 109.470 3.000
LZC C2 C1 H1C1 109.470 3.000
LZC H1C3 C1 H1C2 109.470 3.000
LZC H1C3 C1 H1C1 109.470 3.000
LZC H1C2 C1 H1C1 109.470 3.000
LZC N23 C17 N16 120.000 3.000
LZC N23 C17 C18 108.000 3.000
LZC N16 C17 C18 120.000 3.000
LZC C17 N16 C7 120.000 3.000
LZC N16 C7 C6 120.000 3.000
LZC N16 C7 N8 120.000 3.000
LZC C6 C7 N8 120.000 3.000
LZC C7 C6 H6 120.000 3.000
LZC C7 C6 C5 120.000 3.000
LZC H6 C6 C5 120.000 3.000
LZC C7 N8 H8 120.000 3.000
LZC C7 N8 C9 120.000 3.000
LZC H8 N8 C9 118.500 3.000
LZC N8 C9 H9 108.550 3.000
LZC N8 C9 C15 110.000 3.000
LZC N8 C9 C10 110.000 3.000
LZC H9 C9 C15 108.340 3.000
LZC H9 C9 C10 108.340 3.000
LZC C15 C9 C10 109.470 3.000
LZC C9 C15 H151 109.470 3.000
LZC C9 C15 H152 109.470 3.000
LZC C9 C15 C14 111.000 3.000
LZC H151 C15 H152 107.900 3.000
LZC H151 C15 C14 109.470 3.000
LZC H152 C15 C14 109.470 3.000
LZC C15 C14 H141 109.470 3.000
LZC C15 C14 H142 109.470 3.000
LZC C15 C14 C12 111.000 3.000
LZC H141 C14 H142 107.900 3.000
LZC H141 C14 C12 109.470 3.000
LZC H142 C14 C12 109.470 3.000
LZC C14 C12 H12 108.340 3.000
LZC C14 C12 N13 109.470 3.000
LZC C14 C12 C11 109.470 3.000
LZC H12 C12 N13 109.470 3.000
LZC H12 C12 C11 108.340 3.000
LZC N13 C12 C11 109.470 3.000
LZC C12 N13 H132 120.000 3.000
LZC C12 N13 H131 120.000 3.000
LZC H132 N13 H131 120.000 3.000
LZC C12 C11 H111 109.470 3.000
LZC C12 C11 H112 109.470 3.000
LZC C12 C11 C10 111.000 3.000
LZC H111 C11 H112 107.900 3.000
LZC H111 C11 C10 109.470 3.000
LZC H112 C11 C10 109.470 3.000
LZC C11 C10 H102 109.470 3.000
LZC C11 C10 H101 109.470 3.000
LZC C11 C10 C9 111.000 3.000
LZC H102 C10 H101 107.900 3.000
LZC H102 C10 C9 109.470 3.000
LZC H101 C10 C9 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
LZC var_1 N20 C19 C18 C21 -125.643 20.000 1
LZC CONST_1 C19 C18 C21 N22 180.000 0.000 0
LZC CONST_2 C18 C21 N22 N23 0.000 0.000 0
LZC CONST_3 C21 N22 N23 C17 0.000 0.000 0
LZC CONST_4 N22 N23 C5 N4 0.000 0.000 0
LZC CONST_5 N23 C5 C6 C7 0.000 0.000 0
LZC var_2 N23 C5 N4 C2 169.613 20.000 1
LZC var_3 C5 N4 C2 C1 156.055 20.000 3
LZC var_4 N4 C2 C3 H3C1 54.189 20.000 3
LZC var_5 N4 C2 C1 H1C1 125.523 20.000 3
LZC CONST_6 N22 N23 C17 N16 180.000 0.000 0
LZC CONST_7 N23 C17 C18 C19 180.000 0.000 0
LZC CONST_8 N23 C17 N16 C7 0.000 0.000 0
LZC CONST_9 C17 N16 C7 N8 180.000 0.000 0
LZC CONST_10 N16 C7 C6 C5 0.000 0.000 0
LZC var_6 N16 C7 N8 C9 -13.868 20.000 1
LZC var_7 C7 N8 C9 C15 -67.073 20.000 3
LZC var_8 N8 C9 C10 C11 180.000 20.000 3
LZC var_9 N8 C9 C15 C14 180.000 20.000 3
LZC var_10 C9 C15 C14 C12 60.000 20.000 3
LZC var_11 C15 C14 C12 C11 -60.000 20.000 3
LZC var_12 C14 C12 N13 H131 98.655 20.000 1
LZC var_13 C14 C12 C11 C10 60.000 20.000 3
LZC var_14 C12 C11 C10 C9 -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
LZC chir_01 C2 C1 C3 N4 negativ
LZC chir_02 C9 N8 C10 C15 negativ
LZC chir_03 C12 C11 N13 C14 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
LZC plan-1 N4 0.020
LZC plan-1 C2 0.020
LZC plan-1 C5 0.020
LZC plan-1 H4 0.020
LZC plan-2 C5 0.020
LZC plan-2 N4 0.020
LZC plan-2 C6 0.020
LZC plan-2 N23 0.020
LZC plan-2 C7 0.020
LZC plan-2 N16 0.020
LZC plan-2 H6 0.020
LZC plan-2 N8 0.020
LZC plan-2 C17 0.020
LZC plan-2 C18 0.020
LZC plan-2 C21 0.020
LZC plan-2 N22 0.020
LZC plan-2 C19 0.020
LZC plan-2 H21 0.020
LZC plan-2 H4 0.020
LZC plan-2 H8 0.020
LZC plan-3 N8 0.020
LZC plan-3 C7 0.020
LZC plan-3 C9 0.020
LZC plan-3 H8 0.020
LZC plan-4 N13 0.020
LZC plan-4 C12 0.020
LZC plan-4 H131 0.020
LZC plan-4 H132 0.020
# ------------------------------------------------------
|
