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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
N3H N3H 'N-{3-[5-hydroxy-2-(3-methylbutyl)-3-' non-polymer 58 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N3H
#
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
N3H O27 O O 0.000 0.000 0.000 0.000
N3H C15 C CR6 0.000 -0.462 1.128 -0.032
N3H N25 N NR6 0.000 0.358 2.197 -0.001
N3H C20 C CH2 0.000 1.808 1.995 0.074
N3H H20 H H 0.000 2.019 1.067 0.609
N3H H20A H H 0.000 2.264 2.833 0.607
N3H C19 C CH2 0.000 2.385 1.913 -1.340
N3H H19 H H 0.000 2.172 2.842 -1.874
N3H H19A H H 0.000 1.926 1.076 -1.871
N3H C21 C CH1 0.000 3.898 1.702 -1.263
N3H H21 H H 0.000 4.347 2.498 -0.652
N3H C16 C CH3 0.000 4.192 0.342 -0.625
N3H H16B H H 0.000 3.759 -0.426 -1.213
N3H H16A H H 0.000 5.240 0.196 -0.571
N3H H16 H H 0.000 3.781 0.312 0.351
N3H C17 C CH3 0.000 4.492 1.745 -2.672
N3H H17B H H 0.000 5.540 1.599 -2.619
N3H H17A H H 0.000 4.059 0.979 -3.262
N3H H17 H H 0.000 4.290 2.686 -3.114
N3H N23 N NRD6 0.000 -0.158 3.496 -0.026
N3H C11 C CR6 0.000 -1.452 3.714 -0.098
N3H C13 C CR6 0.000 -2.361 2.626 -0.141
N3H O32 O OH1 0.000 -3.692 2.849 -0.210
N3H HO32 H H 0.000 -3.862 3.798 -0.139
N3H C10 C CR5 0.000 -1.963 5.100 -0.137
N3H S33 S S2 0.000 -3.334 5.652 -1.090
N3H C6 C CR15 0.000 -3.133 7.291 -0.488
N3H H6 H H 0.000 -3.754 8.135 -0.761
N3H C1 C CR15 0.000 -2.098 7.339 0.356
N3H H1 H H 0.000 -1.792 8.254 0.848
N3H C4 C CR15 0.000 -1.450 6.138 0.554
N3H H4 H H 0.000 -0.596 6.037 1.213
N3H C12 C CR6 0.000 -1.864 1.324 -0.105
N3H C14 C CR6 0.000 -2.780 0.172 -0.141
N3H N24 N NR16 0.000 -2.235 -1.102 -0.102
N3H HN24 H H 0.000 -1.296 -1.309 -0.498
N3H S34 S ST 0.000 -3.171 -2.288 0.614
N3H O28 O OS 0.000 -3.075 -2.100 2.019
N3H O29 O OS 0.000 -2.866 -3.512 -0.040
N3H C9 C CR66 0.000 -4.820 -1.849 0.146
N3H C5 C CR16 0.000 -5.827 -2.779 0.133
N3H H5 H H 0.000 -5.621 -3.808 0.399
N3H N22 N NRD6 0.000 -4.055 0.401 -0.205
N3H C7 C CR66 0.000 -5.060 -0.514 -0.202
N3H C2 C CR16 0.000 -6.360 -0.134 -0.556
N3H H2 H H 0.000 -6.570 0.895 -0.823
N3H C3 C CR16 0.000 -7.372 -1.068 -0.565
N3H H3 H H 0.000 -8.376 -0.769 -0.840
N3H C8 C CR6 0.000 -7.117 -2.392 -0.224
N3H N26 N NH1 0.000 -8.151 -3.333 -0.240
N3H HN26 H H 0.000 -8.004 -4.239 -0.661
N3H S35 S ST 0.000 -9.619 -2.959 0.431
N3H O31 O OS 0.000 -10.383 -4.149 0.284
N3H O30 O OS 0.000 -10.006 -1.756 -0.218
N3H C18 C CH3 0.000 -9.252 -2.650 2.180
N3H H18B H H 0.000 -8.638 -1.781 2.298
N3H H18A H H 0.000 -10.150 -2.494 2.741
N3H H18 H H 0.000 -8.733 -3.478 2.618
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
N3H O27 n/a C15 START
N3H C15 O27 C12 .
N3H N25 C15 N23 .
N3H C20 N25 C19 .
N3H H20 C20 . .
N3H H20A C20 . .
N3H C19 C20 C21 .
N3H H19 C19 . .
N3H H19A C19 . .
N3H C21 C19 C17 .
N3H H21 C21 . .
N3H C16 C21 H16 .
N3H H16B C16 . .
N3H H16A C16 . .
N3H H16 C16 . .
N3H C17 C21 H17 .
N3H H17B C17 . .
N3H H17A C17 . .
N3H H17 C17 . .
N3H N23 N25 C11 .
N3H C11 N23 C10 .
N3H C13 C11 O32 .
N3H O32 C13 HO32 .
N3H HO32 O32 . .
N3H C10 C11 S33 .
N3H S33 C10 C6 .
N3H C6 S33 C1 .
N3H H6 C6 . .
N3H C1 C6 C4 .
N3H H1 C1 . .
N3H C4 C1 H4 .
N3H H4 C4 . .
N3H C12 C15 C14 .
N3H C14 C12 N22 .
N3H N24 C14 S34 .
N3H HN24 N24 . .
N3H S34 N24 C9 .
N3H O28 S34 . .
N3H O29 S34 . .
N3H C9 S34 C5 .
N3H C5 C9 H5 .
N3H H5 C5 . .
N3H N22 C14 C7 .
N3H C7 N22 C2 .
N3H C2 C7 C3 .
N3H H2 C2 . .
N3H C3 C2 C8 .
N3H H3 C3 . .
N3H C8 C3 N26 .
N3H N26 C8 S35 .
N3H HN26 N26 . .
N3H S35 N26 C18 .
N3H O31 S35 . .
N3H O30 S35 . .
N3H C18 S35 H18 .
N3H H18B C18 . .
N3H H18A C18 . .
N3H H18 C18 . END
N3H C4 C10 . ADD
N3H C5 C8 . ADD
N3H C7 C9 . ADD
N3H C13 C12 . 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
N3H C4 C10 double 1.387 0.020
N3H C4 C1 single 1.380 0.020
N3H C5 C8 double 1.390 0.020
N3H C5 C9 single 1.390 0.020
N3H C6 S33 single 1.745 0.020
N3H C1 C6 double 1.380 0.020
N3H C7 C9 double 1.490 0.020
N3H C7 N22 single 1.350 0.020
N3H C2 C7 single 1.390 0.020
N3H N26 C8 single 1.350 0.020
N3H C8 C3 single 1.390 0.020
N3H C10 C11 single 1.490 0.020
N3H S33 C10 single 1.745 0.020
N3H C13 C12 double 1.487 0.020
N3H O32 C13 single 1.362 0.020
N3H C13 C11 single 1.487 0.020
N3H C12 C15 single 1.487 0.020
N3H C15 O27 double 1.250 0.020
N3H N25 C15 single 1.410 0.020
N3H C17 C21 single 1.524 0.020
N3H C20 N25 single 1.465 0.020
N3H C19 C20 single 1.524 0.020
N3H C21 C19 single 1.524 0.020
N3H C16 C21 single 1.524 0.020
N3H O31 S35 double 1.436 0.020
N3H O30 S35 double 1.436 0.020
N3H C18 S35 single 1.662 0.020
N3H S35 N26 single 1.600 0.020
N3H C3 C2 double 1.390 0.020
N3H C9 S34 single 1.595 0.020
N3H O28 S34 double 1.436 0.020
N3H O29 S34 double 1.436 0.020
N3H S34 N24 single 1.600 0.020
N3H N24 C14 single 1.337 0.020
N3H N22 C14 double 1.350 0.020
N3H C14 C12 single 1.487 0.020
N3H N23 N25 single 1.400 0.020
N3H C11 N23 double 1.350 0.020
N3H H4 C4 single 1.083 0.020
N3H H5 C5 single 1.083 0.020
N3H H6 C6 single 1.083 0.020
N3H H17 C17 single 1.059 0.020
N3H H17A C17 single 1.059 0.020
N3H H17B C17 single 1.059 0.020
N3H H20 C20 single 1.092 0.020
N3H H20A C20 single 1.092 0.020
N3H H21 C21 single 1.099 0.020
N3H H18 C18 single 1.059 0.020
N3H H18A C18 single 1.059 0.020
N3H H18B C18 single 1.059 0.020
N3H HN26 N26 single 1.010 0.020
N3H H3 C3 single 1.083 0.020
N3H HN24 N24 single 1.040 0.020
N3H H2 C2 single 1.083 0.020
N3H HO32 O32 single 0.967 0.020
N3H H19 C19 single 1.092 0.020
N3H H19A C19 single 1.092 0.020
N3H H16 C16 single 1.059 0.020
N3H H16A C16 single 1.059 0.020
N3H H16B C16 single 1.059 0.020
N3H H1 C1 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
N3H O27 C15 N25 120.000 3.000
N3H O27 C15 C12 120.000 3.000
N3H N25 C15 C12 120.000 3.000
N3H C15 N25 C20 120.000 3.000
N3H C15 N25 N23 120.000 3.000
N3H C20 N25 N23 120.000 3.000
N3H N25 C20 H20 109.470 3.000
N3H N25 C20 H20A 109.470 3.000
N3H N25 C20 C19 109.470 3.000
N3H H20 C20 H20A 107.900 3.000
N3H H20 C20 C19 109.470 3.000
N3H H20A C20 C19 109.470 3.000
N3H C20 C19 H19 109.470 3.000
N3H C20 C19 H19A 109.470 3.000
N3H C20 C19 C21 111.000 3.000
N3H H19 C19 H19A 107.900 3.000
N3H H19 C19 C21 109.470 3.000
N3H H19A C19 C21 109.470 3.000
N3H C19 C21 H21 108.340 3.000
N3H C19 C21 C16 111.000 3.000
N3H C19 C21 C17 111.000 3.000
N3H H21 C21 C16 108.340 3.000
N3H H21 C21 C17 108.340 3.000
N3H C16 C21 C17 111.000 3.000
N3H C21 C16 H16B 109.470 3.000
N3H C21 C16 H16A 109.470 3.000
N3H C21 C16 H16 109.470 3.000
N3H H16B C16 H16A 109.470 3.000
N3H H16B C16 H16 109.470 3.000
N3H H16A C16 H16 109.470 3.000
N3H C21 C17 H17B 109.470 3.000
N3H C21 C17 H17A 109.470 3.000
N3H C21 C17 H17 109.470 3.000
N3H H17B C17 H17A 109.470 3.000
N3H H17B C17 H17 109.470 3.000
N3H H17A C17 H17 109.470 3.000
N3H N25 N23 C11 120.000 3.000
N3H N23 C11 C13 120.000 3.000
N3H N23 C11 C10 120.000 3.000
N3H C13 C11 C10 120.000 3.000
N3H C11 C13 O32 120.000 3.000
N3H C11 C13 C12 120.000 3.000
N3H O32 C13 C12 120.000 3.000
N3H C13 O32 HO32 109.470 3.000
N3H C11 C10 S33 108.000 3.000
N3H C11 C10 C4 126.000 3.000
N3H S33 C10 C4 108.000 3.000
N3H C10 S33 C6 91.007 3.000
N3H S33 C6 H6 108.000 3.000
N3H S33 C6 C1 108.000 3.000
N3H H6 C6 C1 126.000 3.000
N3H C6 C1 H1 126.000 3.000
N3H C6 C1 C4 108.000 3.000
N3H H1 C1 C4 126.000 3.000
N3H C1 C4 H4 126.000 3.000
N3H C1 C4 C10 108.000 3.000
N3H H4 C4 C10 126.000 3.000
N3H C15 C12 C14 120.000 3.000
N3H C15 C12 C13 120.000 3.000
N3H C14 C12 C13 120.000 3.000
N3H C12 C14 N24 120.000 3.000
N3H C12 C14 N22 120.000 3.000
N3H N24 C14 N22 120.000 3.000
N3H C14 N24 HN24 120.000 3.000
N3H C14 N24 S34 120.000 3.000
N3H HN24 N24 S34 120.000 3.000
N3H N24 S34 O28 109.500 3.000
N3H N24 S34 O29 109.500 3.000
N3H N24 S34 C9 109.500 3.000
N3H O28 S34 O29 109.500 3.000
N3H O28 S34 C9 109.500 3.000
N3H O29 S34 C9 109.500 3.000
N3H S34 C9 C5 120.000 3.000
N3H S34 C9 C7 120.000 3.000
N3H C5 C9 C7 120.000 3.000
N3H C9 C5 H5 120.000 3.000
N3H C9 C5 C8 120.000 3.000
N3H H5 C5 C8 120.000 3.000
N3H C14 N22 C7 120.000 3.000
N3H N22 C7 C2 120.000 3.000
N3H N22 C7 C9 120.000 3.000
N3H C2 C7 C9 120.000 3.000
N3H C7 C2 H2 120.000 3.000
N3H C7 C2 C3 120.000 3.000
N3H H2 C2 C3 120.000 3.000
N3H C2 C3 H3 120.000 3.000
N3H C2 C3 C8 120.000 3.000
N3H H3 C3 C8 120.000 3.000
N3H C3 C8 N26 120.000 3.000
N3H C3 C8 C5 120.000 3.000
N3H N26 C8 C5 120.000 3.000
N3H C8 N26 HN26 120.000 3.000
N3H C8 N26 S35 120.000 3.000
N3H HN26 N26 S35 120.000 3.000
N3H N26 S35 O31 109.500 3.000
N3H N26 S35 O30 109.500 3.000
N3H N26 S35 C18 109.500 3.000
N3H O31 S35 O30 109.500 3.000
N3H O31 S35 C18 109.500 3.000
N3H O30 S35 C18 109.500 3.000
N3H S35 C18 H18B 109.500 3.000
N3H S35 C18 H18A 109.500 3.000
N3H S35 C18 H18 109.500 3.000
N3H H18B C18 H18A 109.470 3.000
N3H H18B C18 H18 109.470 3.000
N3H H18A C18 H18 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
N3H CONST_1 O27 C15 N25 N23 180.000 0.000 0
N3H var_1 C15 N25 C20 C19 90.037 20.000 1
N3H var_2 N25 C20 C19 C21 -179.972 20.000 3
N3H var_3 C20 C19 C21 C17 -174.991 20.000 3
N3H var_4 C19 C21 C16 H16 -59.982 20.000 3
N3H var_5 C19 C21 C17 H17 60.013 20.000 3
N3H CONST_2 C15 N25 N23 C11 0.000 0.000 0
N3H CONST_3 N25 N23 C11 C10 180.000 0.000 0
N3H CONST_4 N23 C11 C13 O32 180.000 0.000 0
N3H CONST_5 C11 C13 C12 C15 0.000 0.000 0
N3H var_6 C11 C13 O32 HO32 -5.247 20.000 1
N3H var_7 N23 C11 C10 S33 142.515 20.000 1
N3H CONST_6 C11 C10 S33 C6 180.000 0.000 0
N3H CONST_7 C10 S33 C6 C1 0.000 0.000 0
N3H CONST_8 S33 C6 C1 C4 0.000 0.000 0
N3H CONST_9 C6 C1 C4 C10 0.000 0.000 0
N3H CONST_10 C1 C4 C10 C11 180.000 0.000 0
N3H CONST_11 O27 C15 C12 C14 0.000 0.000 0
N3H CONST_12 C15 C12 C14 N22 180.000 0.000 0
N3H CONST_13 C12 C14 N24 S34 150.000 0.000 0
N3H CONST_14 C14 N24 S34 C9 30.000 0.000 0
N3H CONST_15 N24 S34 C9 C5 150.000 0.000 0
N3H CONST_16 S34 C9 C5 C8 180.000 0.000 0
N3H CONST_17 C9 C5 C8 C3 0.000 0.000 0
N3H CONST_18 C12 C14 N22 C7 180.000 0.000 0
N3H CONST_19 C14 N22 C7 C2 180.000 0.000 0
N3H CONST_20 N22 C7 C9 S34 0.000 0.000 0
N3H CONST_21 N22 C7 C2 C3 180.000 0.000 0
N3H CONST_22 C7 C2 C3 C8 0.000 0.000 0
N3H CONST_23 C2 C3 C8 N26 180.000 0.000 0
N3H var_8 C3 C8 N26 S35 -45.195 20.000 1
N3H var_9 C8 N26 S35 C18 -61.500 20.000 1
N3H var_10 N26 S35 C18 H18 -54.232 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
N3H chir_01 C21 C17 C19 C16 negativ
N3H chir_02 S35 O31 O30 C18 negativ
N3H chir_03 S34 C9 O28 O29 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
N3H plan-1 C4 0.020
N3H plan-1 C10 0.020
N3H plan-1 C1 0.020
N3H plan-1 H4 0.020
N3H plan-1 C6 0.020
N3H plan-1 S33 0.020
N3H plan-1 H6 0.020
N3H plan-1 C11 0.020
N3H plan-1 H1 0.020
N3H plan-2 C5 0.020
N3H plan-2 C8 0.020
N3H plan-2 C9 0.020
N3H plan-2 H5 0.020
N3H plan-2 C3 0.020
N3H plan-2 C2 0.020
N3H plan-2 N26 0.020
N3H plan-2 H3 0.020
N3H plan-2 C7 0.020
N3H plan-2 S34 0.020
N3H plan-2 H2 0.020
N3H plan-2 N24 0.020
N3H plan-2 C14 0.020
N3H plan-2 N22 0.020
N3H plan-2 HN24 0.020
N3H plan-2 C12 0.020
N3H plan-2 HN26 0.020
N3H plan-3 C13 0.020
N3H plan-3 C12 0.020
N3H plan-3 O32 0.020
N3H plan-3 C11 0.020
N3H plan-3 C15 0.020
N3H plan-3 N25 0.020
N3H plan-3 N23 0.020
N3H plan-3 O27 0.020
N3H plan-3 C14 0.020
N3H plan-3 C20 0.020
N3H plan-3 C10 0.020
N3H plan-4 N26 0.020
N3H plan-4 C8 0.020
N3H plan-4 S35 0.020
N3H plan-4 HN26 0.020
# ------------------------------------------------------
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