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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
NEZ NEZ '6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NEZ
#
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
NEZ O22 O O 0.000 0.000 0.000 0.000
NEZ C7 C CR6 0.000 -1.196 -0.122 -0.194
NEZ N8 N NR16 0.000 -1.697 -0.204 -1.449
NEZ HN8 H H 0.000 -1.053 -0.163 -2.265
NEZ C9 C CR6 0.000 -3.040 -0.340 -1.653
NEZ N23 N NH2 0.000 -3.500 -0.420 -2.944
NEZ H232 H H 0.000 -2.852 -0.377 -3.722
NEZ H231 H H 0.000 -4.491 -0.522 -3.129
NEZ N10 N NRD6 0.000 -3.909 -0.398 -0.677
NEZ C3 C CR66 0.000 -2.146 -0.184 0.925
NEZ C4 C CR66 0.000 -3.524 -0.332 0.622
NEZ C2 C CR16 0.000 -1.719 -0.107 2.246
NEZ H2 H H 0.000 -0.666 0.002 2.473
NEZ C1 C CR56 0.000 -2.648 -0.170 3.266
NEZ C6 C CR56 0.000 -4.021 -0.311 2.976
NEZ N13 N NRD5 0.000 -4.672 -0.343 4.167
NEZ C12 C CR15 0.000 -3.816 -0.233 5.141
NEZ H12 H H 0.000 -4.072 -0.229 6.193
NEZ N11 N NR15 0.000 -2.555 -0.123 4.648
NEZ H11 H H 0.000 -1.682 -0.023 5.204
NEZ C5 C CR6 0.000 -4.453 -0.390 1.653
NEZ C14 C CH2 0.000 -5.919 -0.541 1.343
NEZ H141 H H 0.000 -6.407 -1.085 2.155
NEZ H142 H H 0.000 -6.038 -1.097 0.411
NEZ C15 C CH2 0.000 -6.555 0.842 1.199
NEZ H151 H H 0.000 -6.065 1.385 0.388
NEZ H152 H H 0.000 -6.435 1.397 2.132
NEZ C16 C CR6 0.000 -8.022 0.691 0.888
NEZ C21 C CR16 0.000 -8.447 0.613 -0.424
NEZ H21 H H 0.000 -7.726 0.665 -1.230
NEZ C20 C CR16 0.000 -9.792 0.470 -0.708
NEZ H20 H H 0.000 -10.124 0.402 -1.737
NEZ C19 C CR6 0.000 -10.714 0.415 0.321
NEZ C24 C CH3 0.000 -12.181 0.263 0.010
NEZ H243 H H 0.000 -12.297 -0.273 -0.896
NEZ H242 H H 0.000 -12.656 -0.264 0.796
NEZ H241 H H 0.000 -12.622 1.221 -0.089
NEZ C18 C CR16 0.000 -10.290 0.489 1.633
NEZ H18 H H 0.000 -11.011 0.439 2.439
NEZ C17 C CR16 0.000 -8.944 0.628 1.917
NEZ H17 H H 0.000 -8.611 0.688 2.946
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
NEZ O22 n/a C7 START
NEZ C7 O22 C3 .
NEZ N8 C7 C9 .
NEZ HN8 N8 . .
NEZ C9 N8 N10 .
NEZ N23 C9 H231 .
NEZ H232 N23 . .
NEZ H231 N23 . .
NEZ N10 C9 . .
NEZ C3 C7 C2 .
NEZ C4 C3 . .
NEZ C2 C3 C1 .
NEZ H2 C2 . .
NEZ C1 C2 C6 .
NEZ C6 C1 C5 .
NEZ N13 C6 C12 .
NEZ C12 N13 N11 .
NEZ H12 C12 . .
NEZ N11 C12 H11 .
NEZ H11 N11 . .
NEZ C5 C6 C14 .
NEZ C14 C5 C15 .
NEZ H141 C14 . .
NEZ H142 C14 . .
NEZ C15 C14 C16 .
NEZ H151 C15 . .
NEZ H152 C15 . .
NEZ C16 C15 C21 .
NEZ C21 C16 C20 .
NEZ H21 C21 . .
NEZ C20 C21 C19 .
NEZ H20 C20 . .
NEZ C19 C20 C18 .
NEZ C24 C19 H241 .
NEZ H243 C24 . .
NEZ H242 C24 . .
NEZ H241 C24 . .
NEZ C18 C19 C17 .
NEZ H18 C18 . .
NEZ C17 C18 H17 .
NEZ H17 C17 . END
NEZ C5 C4 . ADD
NEZ C4 N10 . ADD
NEZ C1 N11 . ADD
NEZ C16 C17 . 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
NEZ C14 C5 single 1.511 0.020
NEZ C15 C14 single 1.524 0.020
NEZ H141 C14 single 1.092 0.020
NEZ H142 C14 single 1.092 0.020
NEZ C5 C4 single 1.490 0.020
NEZ C5 C6 double 1.490 0.020
NEZ C4 N10 single 1.350 0.020
NEZ C4 C3 double 1.490 0.020
NEZ N10 C9 double 1.350 0.020
NEZ N23 C9 single 1.355 0.020
NEZ C9 N8 single 1.337 0.020
NEZ H231 N23 single 1.010 0.020
NEZ H232 N23 single 1.010 0.020
NEZ N8 C7 single 1.337 0.020
NEZ HN8 N8 single 1.040 0.020
NEZ C7 O22 double 1.250 0.020
NEZ C3 C7 single 1.490 0.020
NEZ C2 C3 single 1.390 0.020
NEZ C1 C2 double 1.390 0.020
NEZ H2 C2 single 1.083 0.020
NEZ C1 N11 single 1.340 0.020
NEZ C6 C1 single 1.490 0.020
NEZ N11 C12 single 1.350 0.020
NEZ H11 N11 single 1.040 0.020
NEZ C12 N13 double 1.350 0.020
NEZ H12 C12 single 1.083 0.020
NEZ N13 C6 single 1.350 0.020
NEZ C16 C15 single 1.511 0.020
NEZ H151 C15 single 1.092 0.020
NEZ H152 C15 single 1.092 0.020
NEZ C16 C17 double 1.390 0.020
NEZ C21 C16 single 1.390 0.020
NEZ C17 C18 single 1.390 0.020
NEZ H17 C17 single 1.083 0.020
NEZ C18 C19 double 1.390 0.020
NEZ H18 C18 single 1.083 0.020
NEZ C24 C19 single 1.506 0.020
NEZ C19 C20 single 1.390 0.020
NEZ H241 C24 single 1.059 0.020
NEZ H242 C24 single 1.059 0.020
NEZ H243 C24 single 1.059 0.020
NEZ C20 C21 double 1.390 0.020
NEZ H20 C20 single 1.083 0.020
NEZ 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
NEZ O22 C7 N8 120.000 3.000
NEZ O22 C7 C3 120.000 3.000
NEZ N8 C7 C3 120.000 3.000
NEZ C7 N8 HN8 120.000 3.000
NEZ C7 N8 C9 120.000 3.000
NEZ HN8 N8 C9 120.000 3.000
NEZ N8 C9 N23 120.000 3.000
NEZ N8 C9 N10 120.000 3.000
NEZ N23 C9 N10 120.000 3.000
NEZ C9 N23 H232 120.000 3.000
NEZ C9 N23 H231 120.000 3.000
NEZ H232 N23 H231 120.000 3.000
NEZ C9 N10 C4 120.000 3.000
NEZ C7 C3 C4 120.000 3.000
NEZ C7 C3 C2 120.000 3.000
NEZ C4 C3 C2 120.000 3.000
NEZ C3 C4 C5 120.000 3.000
NEZ C3 C4 N10 120.000 3.000
NEZ C5 C4 N10 120.000 3.000
NEZ C3 C2 H2 120.000 3.000
NEZ C3 C2 C1 120.000 3.000
NEZ H2 C2 C1 120.000 3.000
NEZ C2 C1 C6 120.000 3.000
NEZ C2 C1 N11 132.000 3.000
NEZ C6 C1 N11 108.000 3.000
NEZ C1 C6 N13 108.000 3.000
NEZ C1 C6 C5 120.000 3.000
NEZ N13 C6 C5 132.000 3.000
NEZ C6 N13 C12 108.000 3.000
NEZ N13 C12 H12 126.000 3.000
NEZ N13 C12 N11 108.000 3.000
NEZ H12 C12 N11 126.000 3.000
NEZ C12 N11 H11 126.000 3.000
NEZ C12 N11 C1 108.000 3.000
NEZ H11 N11 C1 126.000 3.000
NEZ C6 C5 C14 120.000 3.000
NEZ C6 C5 C4 120.000 3.000
NEZ C14 C5 C4 120.000 3.000
NEZ C5 C14 H141 109.470 3.000
NEZ C5 C14 H142 109.470 3.000
NEZ C5 C14 C15 109.470 3.000
NEZ H141 C14 H142 107.900 3.000
NEZ H141 C14 C15 109.470 3.000
NEZ H142 C14 C15 109.470 3.000
NEZ C14 C15 H151 109.470 3.000
NEZ C14 C15 H152 109.470 3.000
NEZ C14 C15 C16 109.470 3.000
NEZ H151 C15 H152 107.900 3.000
NEZ H151 C15 C16 109.470 3.000
NEZ H152 C15 C16 109.470 3.000
NEZ C15 C16 C21 120.000 3.000
NEZ C15 C16 C17 120.000 3.000
NEZ C21 C16 C17 120.000 3.000
NEZ C16 C21 H21 120.000 3.000
NEZ C16 C21 C20 120.000 3.000
NEZ H21 C21 C20 120.000 3.000
NEZ C21 C20 H20 120.000 3.000
NEZ C21 C20 C19 120.000 3.000
NEZ H20 C20 C19 120.000 3.000
NEZ C20 C19 C24 120.000 3.000
NEZ C20 C19 C18 120.000 3.000
NEZ C24 C19 C18 120.000 3.000
NEZ C19 C24 H243 109.470 3.000
NEZ C19 C24 H242 109.470 3.000
NEZ C19 C24 H241 109.470 3.000
NEZ H243 C24 H242 109.470 3.000
NEZ H243 C24 H241 109.470 3.000
NEZ H242 C24 H241 109.470 3.000
NEZ C19 C18 H18 120.000 3.000
NEZ C19 C18 C17 120.000 3.000
NEZ H18 C18 C17 120.000 3.000
NEZ C18 C17 H17 120.000 3.000
NEZ C18 C17 C16 120.000 3.000
NEZ H17 C17 C16 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
NEZ CONST_1 O22 C7 N8 C9 180.000 0.000 0
NEZ CONST_2 C7 N8 C9 N10 0.000 0.000 0
NEZ CONST_3 N8 C9 N23 H231 179.963 0.000 0
NEZ CONST_4 N8 C9 N10 C4 0.000 0.000 0
NEZ CONST_5 O22 C7 C3 C2 0.000 0.000 0
NEZ CONST_6 C7 C3 C4 C5 180.000 0.000 0
NEZ CONST_7 C3 C4 N10 C9 0.000 0.000 0
NEZ CONST_8 C7 C3 C2 C1 180.000 0.000 0
NEZ CONST_9 C3 C2 C1 C6 0.000 0.000 0
NEZ CONST_10 C2 C1 N11 C12 180.000 0.000 0
NEZ CONST_11 C2 C1 C6 C5 0.000 0.000 0
NEZ CONST_12 C1 C6 N13 C12 0.000 0.000 0
NEZ CONST_13 C6 N13 C12 N11 0.000 0.000 0
NEZ CONST_14 N13 C12 N11 C1 0.000 0.000 0
NEZ CONST_15 C1 C6 C5 C14 180.000 0.000 0
NEZ CONST_16 C6 C5 C4 C3 0.000 0.000 0
NEZ var_1 C6 C5 C14 C15 89.994 20.000 2
NEZ var_2 C5 C14 C15 C16 179.966 20.000 3
NEZ var_3 C14 C15 C16 C21 -89.996 20.000 2
NEZ CONST_17 C15 C16 C17 C18 180.000 0.000 0
NEZ CONST_18 C15 C16 C21 C20 180.000 0.000 0
NEZ CONST_19 C16 C21 C20 C19 0.000 0.000 0
NEZ CONST_20 C21 C20 C19 C18 0.000 0.000 0
NEZ var_4 C20 C19 C24 H241 -90.359 20.000 1
NEZ CONST_21 C20 C19 C18 C17 0.000 0.000 0
NEZ CONST_22 C19 C18 C17 C16 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
NEZ plan-1 C5 0.020
NEZ plan-1 C14 0.020
NEZ plan-1 C4 0.020
NEZ plan-1 C6 0.020
NEZ plan-1 N10 0.020
NEZ plan-1 C3 0.020
NEZ plan-1 C9 0.020
NEZ plan-1 N8 0.020
NEZ plan-1 C7 0.020
NEZ plan-1 N23 0.020
NEZ plan-1 HN8 0.020
NEZ plan-1 O22 0.020
NEZ plan-1 C2 0.020
NEZ plan-1 C1 0.020
NEZ plan-1 H2 0.020
NEZ plan-1 N11 0.020
NEZ plan-1 C12 0.020
NEZ plan-1 N13 0.020
NEZ plan-1 H11 0.020
NEZ plan-1 H12 0.020
NEZ plan-1 H232 0.020
NEZ plan-1 H231 0.020
NEZ plan-2 N23 0.020
NEZ plan-2 C9 0.020
NEZ plan-2 H231 0.020
NEZ plan-2 H232 0.020
NEZ plan-3 C16 0.020
NEZ plan-3 C15 0.020
NEZ plan-3 C17 0.020
NEZ plan-3 C21 0.020
NEZ plan-3 C18 0.020
NEZ plan-3 C19 0.020
NEZ plan-3 C20 0.020
NEZ plan-3 H17 0.020
NEZ plan-3 H18 0.020
NEZ plan-3 C24 0.020
NEZ plan-3 H20 0.020
NEZ plan-3 H21 0.020
# ------------------------------------------------------
|
