N3B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | HA1 | sing | 1.08Å | 1.08Å | |
C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | F7 | sing | 1.35Å | 1.33Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | HA2 | sing | 1.08Å | 1.08Å | |
C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | HB1 | sing | 1.08Å | 1.08Å | |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C8 | sing | 1.48Å | 1.45Å | Aromatic |
C6 | HB2 | sing | 1.08Å | 1.08Å | |
C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | HC1 | sing | 1.08Å | 1.08Å | |
C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | HD1 | sing | 1.08Å | 1.08Å | |
C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C11 | C14 | sing | 1.48Å | 1.45Å | |
C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | HD2 | sing | 1.08Å | 1.08Å | |
C13 | HC2 | sing | 1.08Å | 1.08Å | |
C14 | O15 | doub | 1.22Å | 1.23Å | |
C14 | N16 | sing | 1.35Å | 1.34Å | |
N16 | S17 | sing | 1.66Å | 1.78Å | |
N16 | H47 | sing | 0.97Å | 1.01Å | |
S17 | C18 | sing | 1.76Å | 1.73Å | |
S17 | O24 | doub | 1.42Å | 1.43Å | |
S17 | O25 | doub | 1.42Å | 1.43Å | |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | HG | sing | 1.08Å | 1.08Å | |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | N26 | sing | 1.48Å | 1.37Å | |
C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | N29 | sing | 1.40Å | 1.40Å | |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | HF | sing | 1.08Å | 1.08Å | |
C23 | HE | sing | 1.08Å | 1.08Å | |
N26 | O27 | sing | 1.22Å | 1.23Å | |
N26 | O28 | doub | 1.22Å | 1.21Å | |
N29 | C30 | sing | 1.47Å | 1.45Å | |
N29 | H51 | sing | 0.97Å | 1.03Å | |
C30 | C31 | sing | 1.53Å | 1.54Å | |
C30 | HH1 | sing | 1.09Å | 1.10Å | |
C30 | HH2 | sing | 1.09Å | 1.10Å | |
C31 | S32 | sing | 1.81Å | 1.82Å | |
C31 | HI1 | sing | 1.09Å | 1.10Å | |
C31 | HI2 | sing | 1.09Å | 1.09Å | |
S32 | C33 | sing | 1.76Å | 1.73Å | |
C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
C33 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
C34 | HJ1 | sing | 1.08Å | 1.08Å | |
C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | HK1 | sing | 1.08Å | 1.08Å | |
C36 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
C36 | HL | sing | 1.08Å | 1.08Å | |
C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
C37 | HK2 | sing | 1.08Å | 1.08Å | |
C38 | HJ2 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.0° | 120.1° |
C2 | C1 | HA1 | 119.5° | 119.9° |
C1 | C2 | C3 | 119.7° | 120.2° |
C1 | C2 | F7 | 120.1° | 119.9° |
C6 | C1 | HA1 | 120.5° | 120.0° |
C1 | C6 | C5 | 120.4° | 119.9° |
C1 | C6 | HB2 | 117.9° | 120.0° |
C3 | C2 | F7 | 120.2° | 119.9° |
C2 | C3 | C4 | 119.9° | 120.1° |
C2 | C3 | HA2 | 119.8° | 119.9° |
C4 | C3 | HA2 | 120.2° | 119.9° |
C3 | C4 | C5 | 120.7° | 119.9° |
C3 | C4 | HB1 | 117.8° | 120.1° |
C5 | C4 | HB1 | 121.4° | 120.0° |
C4 | C5 | C6 | 119.2° | 119.8° |
C4 | C5 | C8 | 120.2° | 120.1° |
C6 | C5 | C8 | 120.6° | 120.1° |
C5 | C6 | HB2 | 121.6° | 120.1° |
C5 | C8 | C9 | 119.8° | 120.0° |
C5 | C8 | C13 | 121.0° | 120.0° |
C9 | C8 | C13 | 119.2° | 120.1° |
C8 | C9 | C10 | 120.6° | 120.0° |
C8 | C9 | HC1 | 121.2° | 120.0° |
C8 | C13 | C12 | 120.4° | 120.0° |
C8 | C13 | HC2 | 121.2° | 120.0° |
C10 | C9 | HC1 | 118.2° | 119.9° |
C9 | C10 | C11 | 120.3° | 119.9° |
C9 | C10 | HD1 | 119.0° | 120.0° |
C11 | C10 | HD1 | 120.7° | 120.0° |
C10 | C11 | C12 | 119.3° | 120.0° |
C10 | C11 | C14 | 118.8° | 120.0° |
C12 | C11 | C14 | 121.9° | 120.0° |
C11 | C12 | C13 | 120.1° | 120.0° |
C11 | C12 | HD2 | 121.3° | 120.0° |
C11 | C14 | O15 | 119.1° | 120.0° |
C11 | C14 | N16 | 122.7° | 120.0° |
C13 | C12 | HD2 | 118.5° | 120.0° |
C12 | C13 | HC2 | 118.4° | 120.0° |
O15 | C14 | N16 | 118.2° | 120.0° |
C14 | N16 | S17 | 119.6° | 120.0° |
C14 | N16 | H47 | 121.3° | 120.0° |
S17 | N16 | H47 | 119.1° | 120.0° |
N16 | S17 | C18 | 111.3° | 107.4° |
N16 | S17 | O24 | 109.9° | 105.7° |
N16 | S17 | O25 | 109.4° | 105.8° |
C18 | S17 | O24 | 107.6° | 105.8° |
C18 | S17 | O25 | 109.4° | 105.8° |
S17 | C18 | C19 | 120.1° | 119.9° |
S17 | C18 | C23 | 120.5° | 119.9° |
O24 | S17 | O25 | 109.3° | 125.4° |
C19 | C18 | C23 | 119.5° | 120.2° |
C18 | C19 | C20 | 120.4° | 120.1° |
C18 | C19 | HG | 117.6° | 120.0° |
C18 | C23 | C22 | 120.1° | 120.0° |
C18 | C23 | HE | 119.3° | 120.0° |
C20 | C19 | HG | 122.0° | 119.9° |
C19 | C20 | C21 | 120.3° | 119.8° |
C19 | C20 | N26 | 118.0° | 120.1° |
C21 | C20 | N26 | 121.7° | 120.1° |
C20 | C21 | C22 | 119.3° | 119.9° |
C20 | C21 | N29 | 123.1° | 120.0° |
C20 | N26 | O27 | 120.3° | 120.0° |
C20 | N26 | O28 | 123.9° | 120.0° |
C22 | C21 | N29 | 117.7° | 120.1° |
C21 | C22 | C23 | 120.4° | 119.9° |
C21 | C22 | HF | 123.5° | 120.1° |
C21 | N29 | C30 | 126.6° | 120.0° |
C21 | N29 | H51 | 115.6° | 120.0° |
C23 | C22 | HF | 116.1° | 120.0° |
C22 | C23 | HE | 120.6° | 119.9° |
O27 | N26 | O28 | 115.8° | 120.0° |
C30 | N29 | H51 | 117.8° | 120.0° |
N29 | C30 | C31 | 110.8° | 109.4° |
N29 | C30 | HH1 | 109.7° | 109.5° |
N29 | C30 | HH2 | 111.4° | 109.4° |
C31 | C30 | HH1 | 106.7° | 109.5° |
C31 | C30 | HH2 | 108.8° | 109.5° |
C30 | C31 | S32 | 111.3° | 109.4° |
C30 | C31 | HI1 | 107.4° | 109.5° |
C30 | C31 | HI2 | 110.3° | 109.4° |
HH1 | C30 | HH2 | 109.4° | 109.5° |
S32 | C31 | HI1 | 107.3° | 109.5° |
S32 | C31 | HI2 | 110.0° | 109.5° |
C31 | S32 | C33 | 120.3° | 100.0° |
HI1 | C31 | HI2 | 110.4° | 109.5° |
S32 | C33 | C34 | 119.7° | 120.1° |
S32 | C33 | C38 | 120.3° | 120.1° |
C34 | C33 | C38 | 120.1° | 119.8° |
C33 | C34 | C35 | 120.0° | 119.9° |
C33 | C34 | HJ1 | 120.0° | 120.0° |
C33 | C38 | C37 | 119.9° | 119.9° |
C33 | C38 | HJ2 | 120.5° | 120.0° |
C35 | C34 | HJ1 | 120.0° | 120.0° |
C34 | C35 | C36 | 120.0° | 120.1° |
C34 | C35 | HK1 | 120.1° | 119.9° |
C36 | C35 | HK1 | 120.0° | 120.0° |
C35 | C36 | C37 | 120.0° | 120.2° |
C35 | C36 | HL | 120.0° | 119.9° |
C37 | C36 | HL | 120.0° | 120.0° |
C36 | C37 | C38 | 120.0° | 120.1° |
C36 | C37 | HK2 | 119.9° | 120.0° |
C38 | C37 | HK2 | 120.1° | 119.9° |
C37 | C38 | HJ2 | 119.6° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | HA1 | 180.0° | 179.7° |
C1 | C2 | C3 | F7 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | HA2 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.0° | 0.5° |
C2 | C1 | C6 | HB2 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 0.0° | 0.3° |
C6 | C1 | C2 | F7 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C1 | C6 | C5 | HB2 | 180.0° | 179.5° |
C1 | C6 | C5 | C8 | 179.7° | 179.7° |
HA1 | C1 | C2 | C3 | 180.0° | 180.0° |
HA1 | C1 | C2 | F7 | 0.1° | 0.0° |
HA1 | C1 | C6 | C5 | 180.0° | 179.7° |
HA1 | C1 | C6 | HB2 | 0.0° | 0.2° |
C2 | C3 | C4 | HA2 | 179.9° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.1° |
C2 | C3 | C4 | HB1 | 179.9° | 180.0° |
F7 | C2 | C3 | C4 | 179.9° | 180.0° |
F7 | C2 | C3 | HA2 | 0.1° | 0.0° |
C3 | C4 | C5 | HB1 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.2° |
C3 | C4 | C5 | C8 | 179.6° | 180.0° |
HA2 | C3 | C4 | C5 | 180.0° | 180.0° |
HA2 | C3 | C4 | HB1 | 0.0° | 0.0° |
C4 | C5 | C6 | C8 | 179.6° | 179.8° |
C4 | C5 | C6 | HB2 | 180.0° | 180.0° |
C4 | C5 | C8 | C9 | 59.5° | 140.2° |
C4 | C5 | C8 | C13 | 120.5° | 39.7° |
HB1 | C4 | C5 | C6 | 180.0° | 179.7° |
HB1 | C4 | C5 | C8 | 0.4° | 0.1° |
C6 | C5 | C8 | C9 | 120.1° | 40.0° |
C6 | C5 | C8 | C13 | 59.9° | 140.0° |
C8 | C5 | C6 | HB2 | 0.4° | 0.2° |
C5 | C8 | C9 | C13 | 180.0° | 180.0° |
C5 | C8 | C9 | C10 | 180.0° | 180.0° |
C5 | C8 | C9 | HC1 | 0.0° | 0.0° |
C5 | C8 | C13 | C12 | 179.9° | 179.7° |
C5 | C8 | C13 | HC2 | 0.0° | 0.0° |
C8 | C9 | C10 | HC1 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.0° | 0.0° |
C8 | C9 | C10 | HD1 | 179.9° | 179.9° |
C9 | C8 | C13 | C12 | 0.1° | 0.2° |
C9 | C8 | C13 | HC2 | 180.0° | 180.0° |
C13 | C8 | C9 | C10 | 0.0° | 0.1° |
C13 | C8 | C9 | HC1 | 180.0° | 180.0° |
C8 | C13 | C12 | C11 | 0.1° | 0.6° |
C8 | C13 | C12 | HC2 | 180.0° | 179.8° |
C8 | C13 | C12 | HD2 | 180.0° | 180.0° |
C9 | C10 | C11 | HD1 | 179.9° | 179.9° |
C9 | C10 | C11 | C12 | 0.0° | 0.3° |
C9 | C10 | C11 | C14 | 179.9° | 180.0° |
HC1 | C9 | C10 | C11 | 180.0° | 180.0° |
HC1 | C9 | C10 | HD1 | 0.1° | 0.1° |
C10 | C11 | C12 | C14 | 179.9° | 179.7° |
C10 | C11 | C12 | C13 | 0.1° | 0.6° |
C10 | C11 | C12 | HD2 | 179.9° | 180.0° |
C10 | C11 | C14 | O15 | 10.1° | 0.1° |
C10 | C11 | C14 | N16 | 169.9° | 180.0° |
HD1 | C10 | C11 | C12 | 179.9° | 179.8° |
HD1 | C10 | C11 | C14 | 0.0° | 0.1° |
C11 | C12 | C13 | HD2 | 179.9° | 179.4° |
C11 | C12 | C13 | HC2 | 179.9° | 179.7° |
C12 | C11 | C14 | O15 | 169.8° | 179.8° |
C12 | C11 | C14 | N16 | 10.2° | 0.3° |
C14 | C11 | C12 | C13 | 179.9° | 179.7° |
C14 | C11 | C12 | HD2 | 0.2° | 0.3° |
C11 | C14 | O15 | N16 | 180.0° | 179.9° |
C11 | C14 | N16 | S17 | 180.0° | 180.0° |
C11 | C14 | N16 | H47 | 0.0° | 0.0° |
HD2 | C12 | C13 | HC2 | 0.0° | 0.2° |
O15 | C14 | N16 | S17 | 0.0° | 0.0° |
O15 | C14 | N16 | H47 | 180.0° | 179.9° |
C14 | N16 | S17 | H47 | 179.9° | 180.0° |
C14 | N16 | S17 | C18 | 69.5° | 65.0° |
C14 | N16 | S17 | O24 | 49.5° | 47.6° |
C14 | N16 | S17 | O25 | 169.5° | 177.6° |
N16 | S17 | C18 | O24 | 120.4° | 112.6° |
N16 | S17 | C18 | O25 | 121.0° | 112.6° |
N16 | S17 | O24 | O25 | 120.0° | 123.1° |
N16 | S17 | C18 | C19 | 67.1° | 90.0° |
N16 | S17 | C18 | C23 | 113.0° | 90.0° |
H47 | N16 | S17 | C18 | 110.4° | 115.0° |
H47 | N16 | S17 | O24 | 130.5° | 132.4° |
H47 | N16 | S17 | O25 | 10.5° | 2.4° |
C18 | S17 | O24 | O25 | 118.7° | 123.2° |
S17 | C18 | C19 | C23 | 179.9° | 179.9° |
S17 | C18 | C19 | C20 | 180.0° | 179.9° |
S17 | C18 | C19 | HG | 0.1° | 0.0° |
S17 | C18 | C23 | C22 | 180.0° | 179.9° |
S17 | C18 | C23 | HE | 0.1° | 0.1° |
O24 | S17 | C18 | C19 | 172.4° | 157.4° |
O24 | S17 | C18 | C23 | 7.5° | 22.5° |
O25 | S17 | C18 | C19 | 53.8° | 22.6° |
O25 | S17 | C18 | C23 | 126.1° | 157.4° |
C18 | C19 | C20 | HG | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.0° | 0.3° |
C18 | C19 | C20 | N26 | 179.9° | 179.9° |
C19 | C18 | C23 | C22 | 0.1° | 0.0° |
C19 | C18 | C23 | HE | 180.0° | 180.0° |
C23 | C18 | C19 | C20 | 0.1° | 0.0° |
C23 | C18 | C19 | HG | 180.0° | 179.9° |
C18 | C23 | C22 | C21 | 0.0° | 0.3° |
C18 | C23 | C22 | HE | 179.9° | 180.0° |
C18 | C23 | C22 | HF | 180.0° | 180.0° |
C19 | C20 | C21 | N26 | 180.0° | 179.7° |
C19 | C20 | C21 | C22 | 0.0° | 0.5° |
C19 | C20 | C21 | N29 | 179.9° | 180.0° |
C19 | C20 | N26 | O27 | 0.0° | 37.7° |
C19 | C20 | N26 | O28 | 180.0° | 142.5° |
HG | C19 | C20 | C21 | 180.0° | 179.8° |
HG | C19 | C20 | N26 | 0.0° | 0.1° |
C20 | C21 | C22 | N29 | 180.0° | 179.5° |
C20 | C21 | C22 | C23 | 0.0° | 0.5° |
C20 | C21 | C22 | HF | 180.0° | 179.7° |
C21 | C20 | N26 | O27 | 179.9° | 142.0° |
C21 | C20 | N26 | O28 | 0.0° | 37.8° |
C20 | C21 | N29 | C30 | 179.8° | 173.6° |
C20 | C21 | N29 | H51 | 0.0° | 6.4° |
N26 | C20 | C21 | C22 | 180.0° | 179.8° |
N26 | C20 | C21 | N29 | 0.0° | 0.3° |
C20 | N26 | O27 | O28 | 179.9° | 179.8° |
C21 | C22 | C23 | HF | 180.0° | 179.8° |
C21 | C22 | C23 | HE | 180.0° | 179.8° |
C22 | C21 | N29 | C30 | 0.2° | 5.9° |
C22 | C21 | N29 | H51 | 180.0° | 174.1° |
N29 | C21 | C22 | C23 | 179.9° | 180.0° |
N29 | C21 | C22 | HF | 0.1° | 0.2° |
C21 | N29 | C30 | H51 | 179.8° | 180.0° |
C21 | N29 | C30 | C31 | 77.9° | 180.0° |
C21 | N29 | C30 | HH1 | 39.7° | 60.0° |
C21 | N29 | C30 | HH2 | 160.9° | 60.0° |
HF | C22 | C23 | HE | 0.0° | 0.0° |
N29 | C30 | C31 | HH1 | 119.3° | 120.0° |
N29 | C30 | C31 | HH2 | 122.7° | 119.9° |
N29 | C30 | HH1 | HH2 | 122.4° | 120.0° |
N29 | C30 | C31 | S32 | 42.7° | 180.0° |
N29 | C30 | C31 | HI1 | 74.5° | 60.0° |
N29 | C30 | C31 | HI2 | 165.1° | 60.0° |
H51 | N29 | C30 | C31 | 102.3° | 0.0° |
H51 | N29 | C30 | HH1 | 140.1° | 120.0° |
H51 | N29 | C30 | HH2 | 18.9° | 120.0° |
C31 | C30 | HH1 | HH2 | 117.6° | 120.0° |
C30 | C31 | S32 | HI1 | 117.2° | 120.0° |
C30 | C31 | S32 | HI2 | 122.6° | 119.9° |
C30 | C31 | HI1 | HI2 | 120.3° | 120.0° |
C30 | C31 | S32 | C33 | 79.8° | 180.0° |
HH1 | C30 | C31 | S32 | 162.0° | 60.0° |
HH1 | C30 | C31 | HI1 | 44.8° | 180.0° |
HH1 | C30 | C31 | HI2 | 75.6° | 60.0° |
HH2 | C30 | C31 | S32 | 80.1° | 60.1° |
HH2 | C30 | C31 | HI1 | 162.7° | 60.0° |
HH2 | C30 | C31 | HI2 | 42.4° | 180.0° |
S32 | C31 | HI1 | HI2 | 119.9° | 120.1° |
C31 | S32 | C33 | C34 | 106.0° | 180.0° |
C31 | S32 | C33 | C38 | 73.8° | 0.3° |
HI1 | C31 | S32 | C33 | 37.5° | 60.0° |
HI2 | C31 | S32 | C33 | 157.7° | 60.0° |
S32 | C33 | C34 | C38 | 179.9° | 179.7° |
S32 | C33 | C34 | C35 | 179.8° | 180.0° |
S32 | C33 | C34 | HJ1 | 0.1° | 0.0° |
S32 | C33 | C38 | C37 | 179.8° | 179.7° |
S32 | C33 | C38 | HJ2 | 0.2° | 0.3° |
C33 | C34 | C35 | HJ1 | 179.9° | 180.0° |
C33 | C34 | C35 | C36 | 0.1° | 0.1° |
C33 | C34 | C35 | HK1 | 180.0° | 180.0° |
C34 | C33 | C38 | C37 | 0.1° | 0.6° |
C34 | C33 | C38 | HJ2 | 179.9° | 180.0° |
C38 | C33 | C34 | C35 | 0.1° | 0.3° |
C38 | C33 | C34 | HJ1 | 180.0° | 179.7° |
C33 | C38 | C37 | C36 | 0.1° | 0.6° |
C33 | C38 | C37 | HJ2 | 180.0° | 179.4° |
C33 | C38 | C37 | HK2 | 180.0° | 179.7° |
C34 | C35 | C36 | HK1 | 179.9° | 179.9° |
C34 | C35 | C36 | C37 | 0.1° | 0.1° |
C34 | C35 | C36 | HL | 179.9° | 180.0° |
HJ1 | C34 | C35 | C36 | 180.0° | 180.0° |
HJ1 | C34 | C35 | HK1 | 0.1° | 0.1° |
C35 | C36 | C37 | HL | 180.0° | 179.9° |
C35 | C36 | C37 | C38 | 0.1° | 0.4° |
C35 | C36 | C37 | HK2 | 180.0° | 180.0° |
HK1 | C35 | C36 | C37 | 180.0° | 180.0° |
HK1 | C35 | C36 | HL | 0.0° | 0.1° |
C36 | C37 | C38 | HK2 | 179.9° | 179.7° |
C36 | C37 | C38 | HJ2 | 179.9° | 179.9° |
HL | C36 | C37 | C38 | 179.9° | 179.7° |
HL | C36 | C37 | HK2 | 0.0° | 0.1° |
HK2 | C37 | C38 | HJ2 | 0.0° | 0.3° |