STT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAG | CBK | doub | 1.36Å | 1.40Å | |
SBA | CBK | sing | 1.77Å | 1.70Å | |
SBA | CBJ | sing | 1.77Å | 1.67Å | |
CBK | CBI | sing | 1.46Å | 1.40Å | |
CBJ | SAE | doub | 1.71Å | 1.73Å | |
CBJ | NBM | sing | 1.34Å | 1.35Å | |
CBI | OAA | doub | 1.22Å | 1.25Å | |
CBI | NBM | sing | 1.32Å | 1.38Å | |
NBM | CAV | sing | 1.46Å | 1.48Å | |
CAV | CAX | sing | 1.53Å | 1.52Å | |
CAX | SBN | sing | 1.81Å | 1.81Å | |
OAD | SBN | doub | 1.42Å | 1.41Å | |
SBN | OAC | doub | 1.42Å | 1.45Å | |
SBN | OAB | sing | 1.52Å | 1.45Å | |
CAX | H1 | sing | 1.09Å | 1.10Å | |
CAX | H2 | sing | 1.09Å | 1.10Å | |
CAV | H3 | sing | 1.09Å | 1.10Å | |
CAV | H4 | sing | 1.09Å | 1.10Å | |
CAG | H5 | sing | 1.08Å | 1.08Å | |
CAG | C5 | sing | 1.47Å | 10.45Å | |
C5 | C1 | sing | 1.47Å | 0.00Å | Aromatic |
C1 | N2 | doub | 1.31Å | 0.00Å | Aromatic |
N2 | N1 | sing | 1.40Å | 0.00Å | Aromatic |
N1 | C4 | sing | 1.35Å | 0.00Å | Aromatic |
C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
N1 | C2 | sing | 1.40Å | 0.00Å | |
C2 | C3 | sing | 1.39Å | 0.00Å | Aromatic |
C3 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
C7 | C8 | doub | 1.38Å | 0.00Å | Aromatic |
C8 | C9 | sing | 1.38Å | 0.00Å | Aromatic |
C9 | C2 | doub | 1.39Å | 0.00Å | Aromatic |
C1 | C10 | sing | 1.48Å | 0.00Å | |
C10 | C11 | sing | 1.40Å | 0.00Å | Aromatic |
C11 | C12 | doub | 1.38Å | 0.00Å | Aromatic |
C12 | C13 | sing | 1.39Å | 0.00Å | Aromatic |
C13 | C14 | doub | 1.39Å | 0.00Å | Aromatic |
C14 | C15 | sing | 1.38Å | 0.00Å | Aromatic |
C15 | C10 | doub | 1.39Å | 0.00Å | Aromatic |
C13 | O1 | sing | 1.36Å | 0.00Å | |
O1 | C17 | sing | 1.36Å | 0.00Å | |
C17 | C18 | sing | 1.39Å | 0.00Å | Aromatic |
C18 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
C19 | C20 | sing | 1.38Å | 0.00Å | Aromatic |
C20 | C21 | doub | 1.38Å | 0.00Å | Aromatic |
C21 | C22 | sing | 1.38Å | 0.00Å | Aromatic |
C22 | C17 | doub | 1.39Å | 0.00Å | Aromatic |
C18 | F1 | sing | 1.35Å | 0.00Å | |
OAB | H8 | sing | 0.97Å | 0.95Å | |
C4 | H6 | sing | 1.08Å | 0.00Å | |
C3 | H7 | sing | 1.08Å | 0.00Å | |
C6 | H9 | sing | 1.08Å | 0.00Å | |
C7 | H10 | sing | 1.08Å | 0.00Å | |
C8 | H11 | sing | 1.08Å | 0.00Å | |
C9 | H12 | sing | 1.08Å | 0.00Å | |
C11 | H13 | sing | 1.08Å | 0.00Å | |
C12 | H14 | sing | 1.08Å | 0.00Å | |
C14 | H15 | sing | 1.08Å | 0.00Å | |
C15 | H16 | sing | 1.08Å | 0.00Å | |
C19 | H17 | sing | 1.08Å | 0.00Å | |
C20 | H18 | sing | 1.08Å | 0.00Å | |
C21 | H19 | sing | 1.08Å | 0.00Å | |
C22 | H20 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAG | CBK | SBA | 127.5° | 127.9° |
CAG | CBK | CBI | 125.6° | 128.0° |
CBK | CAG | H5 | 158.7° | 120.0° |
CBK | CAG | C5 | 42.6° | 120.0° |
CBK | SBA | CBJ | 95.8° | 94.6° |
SBA | CBK | CBI | 106.8° | 104.1° |
SBA | CBJ | SAE | 123.1° | 126.6° |
SBA | CBJ | NBM | 109.3° | 106.9° |
CBK | CBI | OAA | 119.3° | 122.5° |
CBK | CBI | NBM | 113.3° | 115.0° |
SAE | CBJ | NBM | 127.6° | 126.6° |
CBJ | NBM | CBI | 114.7° | 119.4° |
CBJ | NBM | CAV | 119.1° | 120.2° |
OAA | CBI | NBM | 127.4° | 122.5° |
CBI | NBM | CAV | 126.2° | 120.3° |
NBM | CAV | CAX | 111.4° | 109.4° |
NBM | CAV | H3 | 109.0° | 109.4° |
NBM | CAV | H4 | 109.0° | 109.5° |
CAV | CAX | SBN | 112.4° | 109.5° |
CAV | CAX | H1 | 108.7° | 109.4° |
CAV | CAX | H2 | 108.7° | 109.5° |
CAX | CAV | H3 | 109.0° | 109.5° |
CAX | CAV | H4 | 109.0° | 109.5° |
CAX | SBN | OAD | 98.1° | 110.6° |
CAX | SBN | OAC | 97.6° | 110.5° |
CAX | SBN | OAB | 95.8° | 104.5° |
SBN | CAX | H1 | 108.7° | 109.4° |
SBN | CAX | H2 | 108.7° | 109.5° |
OAD | SBN | OAC | 118.6° | 121.0° |
OAD | SBN | OAB | 117.6° | 104.3° |
OAC | SBN | OAB | 119.3° | 104.3° |
SBN | OAB | H8 | 109.5° | 114.0° |
H1 | CAX | H2 | 109.5° | 109.5° |
H3 | CAV | H4 | 109.4° | 109.5° |
H5 | CAG | C5 | 158.7° | 120.0° |
CAG | C5 | C1 | 90.0° | 126.8° |
CAG | C5 | C4 | 90.0° | 126.8° |
C5 | C1 | N2 | 90.0° | 107.1° |
C1 | C5 | C4 | 90.0° | 106.3° |
C5 | C1 | C10 | 90.0° | 126.4° |
C1 | N2 | N1 | 90.0° | 109.1° |
N2 | C1 | C10 | 90.0° | 126.5° |
N2 | N1 | C4 | 90.0° | 109.7° |
N2 | N1 | C2 | 90.0° | 125.2° |
N1 | C4 | C5 | 90.0° | 107.7° |
C4 | N1 | C2 | 90.0° | 125.1° |
N1 | C4 | H6 | 90.0° | 126.1° |
C5 | C4 | H6 | 90.0° | 126.1° |
N1 | C2 | C3 | 90.0° | 120.0° |
N1 | C2 | C9 | 90.0° | 120.1° |
C2 | C3 | C6 | 90.0° | 119.9° |
C3 | C2 | C9 | 90.0° | 119.9° |
C2 | C3 | H7 | 90.0° | 120.1° |
C3 | C6 | C7 | 90.0° | 120.1° |
C6 | C3 | H7 | 90.0° | 120.0° |
C3 | C6 | H9 | 90.0° | 120.0° |
C6 | C7 | C8 | 90.0° | 120.1° |
C7 | C6 | H9 | 90.0° | 119.9° |
C6 | C7 | H10 | 90.0° | 120.0° |
C7 | C8 | C9 | 90.0° | 120.0° |
C8 | C7 | H10 | 90.0° | 119.9° |
C7 | C8 | H11 | 90.0° | 120.0° |
C8 | C9 | C2 | 90.0° | 119.9° |
C9 | C8 | H11 | 90.0° | 120.0° |
C8 | C9 | H12 | 90.0° | 120.0° |
C2 | C9 | H12 | 90.0° | 120.1° |
C1 | C10 | C11 | 90.0° | 120.0° |
C1 | C10 | C15 | 90.0° | 120.1° |
C10 | C11 | C12 | 90.0° | 119.9° |
C11 | C10 | C15 | 90.0° | 119.9° |
C10 | C11 | H13 | 90.0° | 120.0° |
C11 | C12 | C13 | 90.0° | 120.1° |
C12 | C11 | H13 | 90.0° | 120.1° |
C11 | C12 | H14 | 90.0° | 119.9° |
C12 | C13 | C14 | 90.0° | 120.2° |
C12 | C13 | O1 | 90.0° | 119.9° |
C13 | C12 | H14 | 90.0° | 120.0° |
C13 | C14 | C15 | 90.0° | 120.1° |
C14 | C13 | O1 | 90.0° | 119.9° |
C13 | C14 | H15 | 90.0° | 120.0° |
C14 | C15 | C10 | 90.0° | 119.9° |
C15 | C14 | H15 | 90.0° | 120.0° |
C14 | C15 | H16 | 90.0° | 120.0° |
C10 | C15 | H16 | 90.0° | 120.0° |
C13 | O1 | C17 | 90.0° | 118.0° |
O1 | C17 | C18 | 90.0° | 120.0° |
O1 | C17 | C22 | 90.0° | 120.1° |
C17 | C18 | C19 | 90.0° | 119.9° |
C18 | C17 | C22 | 90.0° | 119.9° |
C17 | C18 | F1 | 90.0° | 120.1° |
C18 | C19 | C20 | 90.0° | 120.1° |
C19 | C18 | F1 | 90.0° | 120.1° |
C18 | C19 | H17 | 90.0° | 119.9° |
C19 | C20 | C21 | 90.0° | 120.1° |
C20 | C19 | H17 | 90.0° | 120.0° |
C19 | C20 | H18 | 90.0° | 119.9° |
C20 | C21 | C22 | 90.0° | 120.1° |
C21 | C20 | H18 | 90.0° | 120.0° |
C20 | C21 | H19 | 90.0° | 119.9° |
C21 | C22 | C17 | 90.0° | 120.0° |
C22 | C21 | H19 | 90.0° | 120.0° |
C21 | C22 | H20 | 90.0° | 120.0° |
C17 | C22 | H20 | 90.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAG | CBK | SBA | CBI | 179.4° | 179.9° |
CAG | CBK | SBA | CBJ | 179.5° | 180.0° |
CAG | CBK | CBI | OAA | 0.5° | 0.3° |
CAG | CBK | CBI | NBM | 179.8° | 179.8° |
CBK | CAG | H5 | C5 | 179.9° | 180.0° |
CBK | CAG | C5 | C1 | 90.0° | 145.7° |
CBK | CAG | C5 | C4 | 90.0° | 34.7° |
CBK | SBA | CBJ | SAE | 179.1° | 179.8° |
CBK | SBA | CBJ | NBM | 0.2° | 0.2° |
SBA | CBK | CBI | OAA | 179.9° | 179.8° |
SBA | CBK | CBI | NBM | 0.4° | 0.1° |
SBA | CBK | CAG | H5 | 31.6° | 7.9° |
SBA | CBK | CAG | C5 | 148.4° | 172.2° |
CBJ | SBA | CBK | CBI | 0.1° | 0.0° |
SBA | CBJ | SAE | NBM | 178.7° | 180.0° |
SBA | CBJ | NBM | CBI | 0.4° | 0.3° |
SBA | CBJ | NBM | CAV | 179.2° | 180.0° |
CBK | CBI | NBM | CBJ | 0.5° | 0.2° |
CBK | CBI | OAA | NBM | 179.7° | 179.9° |
CBK | CBI | NBM | CAV | 179.2° | 180.0° |
CBI | CBK | CAG | H5 | 147.7° | 172.2° |
CBI | CBK | CAG | C5 | 32.3° | 7.7° |
SAE | CBJ | NBM | CBI | 179.2° | 179.7° |
SAE | CBJ | NBM | CAV | 1.9° | 0.0° |
CBJ | NBM | CBI | OAA | 179.7° | 179.7° |
CBJ | NBM | CBI | CAV | 178.7° | 179.7° |
CBJ | NBM | CAV | CAX | 149.0° | 90.3° |
CBJ | NBM | CAV | H3 | 90.7° | 149.7° |
CBJ | NBM | CAV | H4 | 28.7° | 29.7° |
OAA | CBI | NBM | CAV | 1.0° | 0.1° |
CBI | NBM | CAV | CAX | 32.4° | 89.9° |
CBI | NBM | CAV | H3 | 87.9° | 30.0° |
CBI | NBM | CAV | H4 | 152.7° | 150.0° |
NBM | CAV | CAX | H3 | 120.3° | 119.9° |
NBM | CAV | CAX | H4 | 120.3° | 120.1° |
NBM | CAV | CAX | SBN | 179.5° | 180.0° |
NBM | CAV | CAX | H1 | 59.0° | 60.1° |
NBM | CAV | CAX | H2 | 60.1° | 59.9° |
NBM | CAV | H3 | H4 | 119.1° | 120.0° |
CAV | CAX | SBN | H1 | 120.4° | 119.9° |
CAV | CAX | SBN | H2 | 120.5° | 120.1° |
CAV | CAX | SBN | OAD | 64.9° | 68.3° |
CAV | CAX | SBN | OAC | 55.5° | 68.4° |
CAV | CAX | SBN | OAB | 176.2° | 179.9° |
CAV | CAX | H1 | H2 | 118.7° | 120.1° |
CAX | CAV | H3 | H4 | 119.1° | 120.0° |
CAX | SBN | OAD | OAC | 103.3° | 131.5° |
CAX | SBN | OAD | OAB | 100.9° | 111.8° |
CAX | SBN | OAC | OAB | 101.0° | 111.7° |
SBN | CAX | H1 | H2 | 118.6° | 120.0° |
SBN | CAX | CAV | H3 | 60.2° | 60.1° |
SBN | CAX | CAV | H4 | 59.2° | 59.9° |
CAX | SBN | OAB | H8 | 102.2° | 179.9° |
OAD | SBN | OAC | OAB | 155.4° | 116.7° |
OAD | SBN | CAX | H1 | 174.7° | 51.6° |
OAD | SBN | CAX | H2 | 55.6° | 171.6° |
OAD | SBN | OAB | H8 | 0.0° | 64.0° |
OAC | SBN | CAX | H1 | 64.9° | 171.7° |
OAC | SBN | CAX | H2 | 176.0° | 51.7° |
OAC | SBN | OAB | H8 | 155.7° | 63.9° |
OAB | SBN | CAX | H1 | 55.7° | 60.0° |
OAB | SBN | CAX | H2 | 63.4° | 60.0° |
H1 | CAX | CAV | H3 | 179.3° | 180.0° |
H1 | CAX | CAV | H4 | 61.3° | 60.0° |
H2 | CAX | CAV | H3 | 60.2° | 60.0° |
H2 | CAX | CAV | H4 | 179.6° | 180.0° |
H5 | CAG | C5 | C1 | 90.0° | 34.3° |
H5 | CAG | C5 | C4 | 90.0° | 145.4° |
CAG | C5 | C1 | C4 | 90.0° | 179.7° |
CAG | C5 | C1 | N2 | 90.0° | 180.0° |
CAG | C5 | C4 | N1 | 90.0° | 179.8° |
CAG | C5 | C1 | C10 | 90.0° | 0.1° |
CAG | C5 | C4 | H6 | 90.0° | 0.3° |
C5 | C1 | N2 | C10 | 90.0° | 179.9° |
C5 | C1 | N2 | N1 | 90.0° | 0.0° |
C1 | C5 | C4 | N1 | 90.0° | 0.5° |
C5 | C1 | C10 | C11 | 90.0° | 145.0° |
C5 | C1 | C10 | C15 | 90.0° | 35.2° |
C1 | C5 | C4 | H6 | 90.0° | 180.0° |
C1 | N2 | N1 | C4 | 90.0° | 0.3° |
N2 | C1 | C5 | C4 | 90.0° | 0.3° |
C1 | N2 | N1 | C2 | 90.0° | 180.0° |
N2 | C1 | C10 | C11 | 90.0° | 35.0° |
N2 | C1 | C10 | C15 | 90.0° | 144.7° |
N2 | N1 | C4 | C2 | 90.0° | 179.7° |
N2 | N1 | C4 | C5 | 90.0° | 0.5° |
N2 | N1 | C2 | C3 | 90.0° | 0.0° |
N2 | N1 | C2 | C9 | 90.0° | 179.7° |
N1 | N2 | C1 | C10 | 90.0° | 179.9° |
N2 | N1 | C4 | H6 | 90.0° | 180.0° |
N1 | C4 | C5 | H6 | 90.0° | 179.5° |
C4 | N1 | C2 | C3 | 90.0° | 179.6° |
C4 | N1 | C2 | C9 | 90.0° | 0.1° |
C5 | C4 | N1 | C2 | 90.0° | 179.8° |
C4 | C5 | C1 | C10 | 90.0° | 179.8° |
N1 | C2 | C3 | C9 | 90.0° | 179.7° |
N1 | C2 | C3 | C6 | 90.0° | 180.0° |
N1 | C2 | C9 | C8 | 90.0° | 179.7° |
C2 | N1 | C4 | H6 | 90.0° | 0.3° |
N1 | C2 | C3 | H7 | 90.0° | 0.0° |
N1 | C2 | C9 | H12 | 90.0° | 0.3° |
C2 | C3 | C6 | H7 | 90.0° | 179.9° |
C2 | C3 | C6 | C7 | 90.0° | 0.0° |
C3 | C2 | C9 | C8 | 90.0° | 0.6° |
C2 | C3 | C6 | H9 | 90.0° | 180.0° |
C3 | C2 | C9 | H12 | 90.0° | 180.0° |
C3 | C6 | C7 | H9 | 90.0° | 179.9° |
C3 | C6 | C7 | C8 | 90.0° | 0.1° |
C6 | C3 | C2 | C9 | 90.0° | 0.3° |
C3 | C6 | C7 | H10 | 90.0° | 180.0° |
C6 | C7 | C8 | H10 | 90.0° | 179.9° |
C6 | C7 | C8 | C9 | 90.0° | 0.4° |
C7 | C6 | C3 | H7 | 90.0° | 180.0° |
C6 | C7 | C8 | H11 | 90.0° | 179.9° |
C7 | C8 | C9 | H11 | 90.0° | 179.7° |
C7 | C8 | C9 | C2 | 90.0° | 0.6° |
C8 | C7 | C6 | H9 | 90.0° | 180.0° |
C7 | C8 | C9 | H12 | 90.0° | 180.0° |
C8 | C9 | C2 | H12 | 90.0° | 179.4° |
C9 | C8 | C7 | H10 | 90.0° | 179.7° |
C9 | C2 | C3 | H7 | 90.0° | 179.8° |
C2 | C9 | C8 | H11 | 90.0° | 179.7° |
C1 | C10 | C11 | C15 | 90.0° | 179.7° |
C1 | C10 | C11 | C12 | 90.0° | 180.0° |
C1 | C10 | C15 | C14 | 90.0° | 179.8° |
C1 | C10 | C11 | H13 | 90.0° | 0.1° |
C1 | C10 | C15 | H16 | 90.0° | 0.2° |
C10 | C11 | C12 | H13 | 90.0° | 180.0° |
C10 | C11 | C12 | C13 | 90.0° | 0.0° |
C11 | C10 | C15 | C14 | 90.0° | 0.5° |
C10 | C11 | C12 | H14 | 90.0° | 179.9° |
C11 | C10 | C15 | H16 | 90.0° | 179.9° |
C11 | C12 | C13 | H14 | 90.0° | 180.0° |
C11 | C12 | C13 | C14 | 90.0° | 0.0° |
C12 | C11 | C10 | C15 | 90.0° | 0.3° |
C11 | C12 | C13 | O1 | 90.0° | 180.0° |
C12 | C13 | C14 | O1 | 90.0° | 180.0° |
C12 | C13 | C14 | C15 | 90.0° | 0.2° |
C12 | C13 | O1 | C17 | 90.0° | 89.3° |
C13 | C12 | C11 | H13 | 90.0° | 180.0° |
C12 | C13 | C14 | H15 | 90.0° | 180.0° |
C13 | C14 | C15 | H15 | 90.0° | 179.7° |
C13 | C14 | C15 | C10 | 90.0° | 0.5° |
C14 | C13 | O1 | C17 | 90.0° | 90.7° |
C14 | C13 | C12 | H14 | 90.0° | 180.0° |
C13 | C14 | C15 | H16 | 90.0° | 179.9° |
C14 | C15 | C10 | H16 | 90.0° | 179.6° |
C15 | C14 | C13 | O1 | 90.0° | 179.8° |
C15 | C10 | C11 | H13 | 90.0° | 179.8° |
C10 | C15 | C14 | H15 | 90.0° | 179.8° |
C13 | O1 | C17 | C18 | 90.0° | 178.7° |
C13 | O1 | C17 | C22 | 90.0° | 1.0° |
O1 | C13 | C12 | H14 | 90.0° | 0.0° |
O1 | C13 | C14 | H15 | 90.0° | 0.0° |
O1 | C17 | C18 | C22 | 90.0° | 179.7° |
O1 | C17 | C18 | C19 | 90.0° | 180.0° |
O1 | C17 | C22 | C21 | 90.0° | 179.7° |
O1 | C17 | C18 | F1 | 90.0° | 0.1° |
O1 | C17 | C22 | H20 | 90.0° | 0.3° |
C17 | C18 | C19 | F1 | 90.0° | 179.9° |
C17 | C18 | C19 | C20 | 90.0° | 0.0° |
C18 | C17 | C22 | C21 | 90.0° | 0.6° |
C17 | C18 | C19 | H17 | 90.0° | 180.0° |
C18 | C17 | C22 | H20 | 90.0° | 180.0° |
C18 | C19 | C20 | H17 | 90.0° | 180.0° |
C18 | C19 | C20 | C21 | 90.0° | 0.0° |
C19 | C18 | C17 | C22 | 90.0° | 0.3° |
C18 | C19 | C20 | H18 | 90.0° | 180.0° |
C19 | C20 | C21 | H18 | 90.0° | 180.0° |
C19 | C20 | C21 | C22 | 90.0° | 0.3° |
C20 | C19 | C18 | F1 | 90.0° | 180.0° |
C19 | C20 | C21 | H19 | 90.0° | 180.0° |
C20 | C21 | C22 | H19 | 90.0° | 179.7° |
C20 | C21 | C22 | C17 | 90.0° | 0.6° |
C21 | C20 | C19 | H17 | 90.0° | 180.0° |
C20 | C21 | C22 | H20 | 90.0° | 180.0° |
C21 | C22 | C17 | H20 | 90.0° | 179.4° |
C22 | C21 | C20 | H18 | 90.0° | 179.7° |
C22 | C17 | C18 | F1 | 90.0° | 179.8° |
C17 | C22 | C21 | H19 | 90.0° | 179.7° |
F1 | C18 | C19 | H17 | 90.0° | 0.1° |
H7 | C3 | C6 | H9 | 90.0° | 0.1° |
H9 | C6 | C7 | H10 | 90.0° | 0.1° |
H10 | C7 | C8 | H11 | 90.0° | 0.0° |
H11 | C8 | C9 | H12 | 90.0° | 0.3° |
H13 | C11 | C12 | H14 | 90.0° | 0.0° |
H15 | C14 | C15 | H16 | 90.0° | 0.2° |
H17 | C19 | C20 | H18 | 90.0° | 0.0° |
H18 | C20 | C21 | H19 | 90.0° | 0.0° |
H19 | C21 | C22 | H20 | 90.0° | 0.3° |