I2N
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N22 | C23 | doub | 1.31Å | 1.28Å | Aromatic |
N22 | C21 | sing | 1.33Å | 1.28Å | Aromatic |
C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | C20 | doub | 1.36Å | 1.35Å | Aromatic |
C24 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.42Å | 1.34Å | Aromatic |
C29 | C28 | sing | 1.36Å | 1.35Å | Aromatic |
C20 | C25 | sing | 1.41Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.51Å | 1.52Å | |
C25 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.51Å | 1.52Å | |
C28 | C27 | doub | 1.39Å | 1.36Å | Aromatic |
O30 | C18 | doub | 1.21Å | 1.14Å | |
C26 | C27 | sing | 1.36Å | 1.36Å | Aromatic |
C18 | N06 | sing | 1.35Å | 1.44Å | |
CL01 | C02 | sing | 1.74Å | 1.78Å | |
C34 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C34 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
F33 | C32 | sing | 1.35Å | 1.32Å | |
C32 | C31 | doub | 1.38Å | 1.35Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
N06 | C07 | sing | 1.40Å | 1.43Å | |
N06 | C05 | sing | 1.47Å | 1.42Å | |
C31 | C04 | sing | 1.38Å | 1.35Å | Aromatic |
C04 | C05 | sing | 1.51Å | 1.48Å | |
C17 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
C07 | C08 | sing | 1.39Å | 1.34Å | Aromatic |
C16 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
C08 | C09 | doub | 1.38Å | 1.34Å | Aromatic |
C10 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.51Å | |
C11 | C12 | doub | 1.36Å | 1.31Å | Aromatic |
C11 | N15 | sing | 1.35Å | 1.28Å | Aromatic |
C12 | N13 | sing | 1.37Å | 1.27Å | Aromatic |
N13 | C14 | sing | 1.35Å | 1.28Å | Aromatic |
N15 | C14 | doub | 1.30Å | 1.29Å | Aromatic |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C23 | H8 | sing | 1.08Å | 1.08Å | |
C26 | H9 | sing | 1.08Å | 1.08Å | |
C27 | H10 | sing | 1.08Å | 1.08Å | |
C28 | H11 | sing | 1.08Å | 1.08Å | |
C29 | H12 | sing | 1.08Å | 1.08Å | |
C31 | H13 | sing | 1.08Å | 1.08Å | |
C34 | H14 | sing | 1.08Å | 1.08Å | |
C03 | H15 | sing | 1.08Å | 1.08Å | |
C05 | H16 | sing | 1.09Å | 1.10Å | |
C05 | H17 | sing | 1.09Å | 1.10Å | |
C08 | H18 | sing | 1.08Å | 1.08Å | |
C09 | H19 | sing | 1.08Å | 1.08Å | |
N13 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | N22 | C21 | 123.7° | 122.8° |
N22 | C23 | C24 | 119.8° | 119.9° |
N22 | C23 | H8 | 120.1° | 120.1° |
N22 | C21 | C20 | 120.7° | 121.9° |
N22 | C21 | H7 | 119.7° | 119.1° |
C23 | C24 | C29 | 119.3° | 122.1° |
C23 | C24 | C25 | 118.3° | 118.6° |
C24 | C23 | H8 | 120.1° | 120.0° |
C21 | C20 | C25 | 118.1° | 118.7° |
C21 | C20 | C19 | 118.3° | 120.7° |
C20 | C21 | H7 | 119.6° | 119.0° |
C29 | C24 | C25 | 122.4° | 119.3° |
C24 | C29 | C28 | 117.7° | 119.6° |
C24 | C29 | H12 | 121.2° | 120.2° |
C24 | C25 | C20 | 119.4° | 118.2° |
C24 | C25 | C26 | 118.8° | 119.6° |
C29 | C28 | C27 | 120.3° | 121.0° |
C29 | C28 | H11 | 119.8° | 119.5° |
C28 | C29 | H12 | 121.1° | 120.2° |
C25 | C20 | C19 | 123.5° | 120.6° |
C20 | C25 | C26 | 121.8° | 122.3° |
C20 | C19 | C18 | 114.3° | 109.5° |
C20 | C19 | H5 | 108.3° | 109.5° |
C20 | C19 | H6 | 108.2° | 109.5° |
C25 | C26 | C27 | 119.0° | 119.5° |
C25 | C26 | H9 | 120.5° | 120.3° |
C19 | C18 | O30 | 119.6° | 120.0° |
C19 | C18 | N06 | 122.6° | 120.0° |
C18 | C19 | H5 | 108.2° | 109.4° |
C18 | C19 | H6 | 108.3° | 109.5° |
C28 | C27 | C26 | 121.7° | 121.0° |
C28 | C27 | H10 | 119.1° | 119.4° |
C27 | C28 | H11 | 119.8° | 119.5° |
O30 | C18 | N06 | 117.8° | 120.0° |
C27 | C26 | H9 | 120.5° | 120.2° |
C26 | C27 | H10 | 119.1° | 119.5° |
C18 | N06 | C07 | 126.1° | 120.0° |
C18 | N06 | C05 | 119.9° | 120.0° |
CL01 | C02 | C34 | 121.3° | 120.0° |
CL01 | C02 | C03 | 120.2° | 120.0° |
C02 | C34 | C32 | 120.9° | 120.0° |
C34 | C02 | C03 | 118.5° | 120.0° |
C02 | C34 | H14 | 119.6° | 120.0° |
C34 | C32 | F33 | 124.8° | 120.0° |
C34 | C32 | C31 | 120.0° | 119.9° |
C32 | C34 | H14 | 119.5° | 120.0° |
C02 | C03 | C04 | 118.3° | 120.1° |
C02 | C03 | H15 | 120.9° | 120.0° |
F33 | C32 | C31 | 115.2° | 120.0° |
C32 | C31 | C04 | 118.8° | 120.0° |
C32 | C31 | H13 | 120.6° | 120.0° |
C03 | C04 | C31 | 123.5° | 120.0° |
C03 | C04 | C05 | 123.7° | 120.0° |
C04 | C03 | H15 | 120.9° | 120.0° |
C07 | N06 | C05 | 114.0° | 120.0° |
N06 | C07 | C17 | 123.4° | 119.9° |
N06 | C07 | C08 | 116.1° | 120.0° |
N06 | C05 | C04 | 110.7° | 109.5° |
N06 | C05 | H16 | 109.2° | 109.4° |
N06 | C05 | H17 | 109.2° | 109.5° |
C31 | C04 | C05 | 112.7° | 120.0° |
C04 | C31 | H13 | 120.6° | 119.9° |
C04 | C05 | H16 | 109.2° | 109.4° |
C04 | C05 | H17 | 109.2° | 109.5° |
C07 | C17 | C16 | 119.7° | 120.1° |
C17 | C07 | C08 | 120.3° | 120.1° |
C07 | C17 | H4 | 120.2° | 120.0° |
C17 | C16 | C10 | 119.0° | 119.9° |
C17 | C16 | H3 | 120.5° | 120.0° |
C16 | C17 | H4 | 120.1° | 119.9° |
C07 | C08 | C09 | 120.1° | 120.1° |
C07 | C08 | H18 | 119.9° | 119.9° |
C16 | C10 | C09 | 120.1° | 119.9° |
C16 | C10 | C11 | 122.0° | 120.1° |
C10 | C16 | H3 | 120.5° | 120.0° |
C08 | C09 | C10 | 120.7° | 120.0° |
C09 | C08 | H18 | 120.0° | 120.0° |
C08 | C09 | H19 | 119.6° | 119.9° |
C09 | C10 | C11 | 117.8° | 120.0° |
C10 | C09 | H19 | 119.7° | 120.1° |
C10 | C11 | C12 | 128.3° | 126.1° |
C10 | C11 | N15 | 125.1° | 126.2° |
C12 | C11 | N15 | 106.5° | 107.7° |
C11 | C12 | N13 | 108.4° | 106.7° |
C11 | C12 | H1 | 125.8° | 126.6° |
C11 | N15 | C14 | 109.0° | 109.2° |
C12 | N13 | C14 | 108.6° | 107.4° |
N13 | C12 | H1 | 125.8° | 126.7° |
C12 | N13 | H20 | 125.7° | 126.3° |
N13 | C14 | N15 | 107.4° | 109.0° |
N13 | C14 | H2 | 126.3° | 125.5° |
C14 | N13 | H20 | 125.7° | 126.3° |
N15 | C14 | H2 | 126.3° | 125.5° |
H5 | C19 | H6 | 109.5° | 109.5° |
H16 | C05 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N22 | C23 | C24 | H8 | 180.0° | 180.0° |
C23 | N22 | C21 | C20 | 0.9° | 0.0° |
N22 | C23 | C24 | C29 | 179.4° | 180.0° |
N22 | C23 | C24 | C25 | 0.7° | 0.6° |
C23 | N22 | C21 | H7 | 179.1° | 180.0° |
C21 | N22 | C23 | C24 | 1.0° | 0.3° |
N22 | C21 | C20 | H7 | 180.0° | 180.0° |
N22 | C21 | C20 | C25 | 0.4° | 0.0° |
N22 | C21 | C20 | C19 | 178.0° | 179.7° |
C21 | N22 | C23 | H8 | 179.0° | 179.7° |
C23 | C24 | C29 | C25 | 179.9° | 179.4° |
C23 | C24 | C29 | C28 | 179.5° | 179.5° |
C23 | C24 | C25 | C20 | 0.3° | 0.5° |
C23 | C24 | C25 | C26 | 178.7° | 179.5° |
C23 | C24 | C29 | H12 | 0.4° | 0.6° |
C21 | C20 | C25 | C24 | 0.2° | 0.3° |
C21 | C20 | C25 | C19 | 178.3° | 179.7° |
C21 | C20 | C25 | C26 | 178.5° | 179.8° |
C21 | C20 | C19 | C18 | 111.4° | 94.7° |
C21 | C20 | C19 | H5 | 127.9° | 145.3° |
C21 | C20 | C19 | H6 | 9.3° | 25.3° |
C24 | C29 | C28 | H12 | 180.0° | 179.8° |
C29 | C24 | C25 | C20 | 179.8° | 180.0° |
C29 | C24 | C25 | C26 | 1.5° | 0.1° |
C24 | C29 | C28 | C27 | 0.3° | 0.1° |
C29 | C24 | C23 | H8 | 0.6° | 0.0° |
C24 | C29 | C28 | H11 | 179.7° | 180.0° |
C25 | C24 | C29 | C28 | 0.6° | 0.1° |
C24 | C25 | C20 | C26 | 178.3° | 179.9° |
C24 | C25 | C20 | C19 | 178.2° | 180.0° |
C24 | C25 | C26 | C27 | 1.5° | 0.0° |
C25 | C24 | C23 | H8 | 179.3° | 179.4° |
C24 | C25 | C26 | H9 | 178.6° | 180.0° |
C25 | C24 | C29 | H12 | 179.5° | 180.0° |
C29 | C28 | C27 | H11 | 180.0° | 179.9° |
C29 | C28 | C27 | C26 | 0.2° | 0.0° |
C29 | C28 | C27 | H10 | 179.7° | 179.9° |
C25 | C20 | C19 | C18 | 66.9° | 85.0° |
C20 | C25 | C26 | C27 | 179.8° | 180.0° |
C25 | C20 | C19 | H5 | 53.8° | 35.0° |
C25 | C20 | C19 | H6 | 172.4° | 155.0° |
C25 | C20 | C21 | H7 | 179.6° | 180.0° |
C20 | C25 | C26 | H9 | 0.3° | 0.1° |
C19 | C20 | C25 | C26 | 0.1° | 0.1° |
C20 | C19 | C18 | H5 | 120.7° | 120.0° |
C20 | C19 | C18 | H6 | 120.7° | 120.0° |
C20 | C19 | C18 | O30 | 28.2° | 0.9° |
C20 | C19 | C18 | N06 | 151.9° | 179.0° |
C20 | C19 | H5 | H6 | 117.8° | 120.0° |
C19 | C20 | C21 | H7 | 2.0° | 0.3° |
C25 | C26 | C27 | C28 | 0.6° | 0.0° |
C25 | C26 | C27 | H9 | 180.0° | 179.9° |
C25 | C26 | C27 | H10 | 179.4° | 179.9° |
C19 | C18 | O30 | N06 | 179.9° | 179.9° |
C19 | C18 | N06 | C07 | 0.3° | 174.3° |
C19 | C18 | N06 | C05 | 178.0° | 5.7° |
C18 | C19 | H5 | H6 | 117.8° | 120.0° |
C28 | C27 | C26 | H10 | 180.0° | 179.9° |
C28 | C27 | C26 | H9 | 179.4° | 179.9° |
C27 | C28 | C29 | H12 | 179.7° | 179.9° |
O30 | C18 | N06 | C07 | 179.8° | 5.7° |
O30 | C18 | N06 | C05 | 2.0° | 174.3° |
O30 | C18 | C19 | H5 | 148.9° | 119.1° |
O30 | C18 | C19 | H6 | 92.5° | 121.0° |
C26 | C27 | C28 | H11 | 179.7° | 180.0° |
C18 | N06 | C07 | C05 | 177.9° | 180.0° |
C18 | N06 | C05 | C04 | 75.8° | 86.3° |
C18 | N06 | C07 | C17 | 72.2° | 5.4° |
C18 | N06 | C07 | C08 | 111.1° | 174.6° |
N06 | C18 | C19 | H5 | 31.1° | 61.0° |
N06 | C18 | C19 | H6 | 87.4° | 59.0° |
C18 | N06 | C05 | H16 | 44.4° | 33.6° |
C18 | N06 | C05 | H17 | 164.0° | 153.6° |
CL01 | C02 | C34 | C03 | 179.8° | 180.0° |
CL01 | C02 | C34 | C32 | 179.1° | 180.0° |
CL01 | C02 | C03 | C04 | 179.9° | 180.0° |
CL01 | C02 | C34 | H14 | 0.9° | 0.0° |
CL01 | C02 | C03 | H15 | 0.1° | 0.1° |
C02 | C34 | C32 | H14 | 180.0° | 180.0° |
C02 | C34 | C32 | F33 | 179.0° | 180.0° |
C02 | C34 | C32 | C31 | 1.0° | 0.0° |
C34 | C02 | C03 | C04 | 0.3° | 0.1° |
C34 | C02 | C03 | H15 | 179.6° | 180.0° |
C32 | C34 | C02 | C03 | 1.1° | 0.1° |
C34 | C32 | F33 | C31 | 180.0° | 180.0° |
C34 | C32 | C31 | C04 | 0.1° | 0.0° |
C34 | C32 | C31 | H13 | 179.9° | 179.7° |
C02 | C03 | C04 | H15 | 180.0° | 179.9° |
C02 | C03 | C04 | C31 | 0.6° | 0.0° |
C02 | C03 | C04 | C05 | 178.4° | 179.8° |
C03 | C02 | C34 | H14 | 178.9° | 180.0° |
F33 | C32 | C31 | C04 | 179.9° | 180.0° |
F33 | C32 | C31 | H13 | 0.1° | 0.3° |
F33 | C32 | C34 | H14 | 1.0° | 0.0° |
C32 | C31 | C04 | C03 | 0.7° | 0.0° |
C32 | C31 | C04 | H13 | 180.0° | 179.7° |
C32 | C31 | C04 | C05 | 178.7° | 179.7° |
C31 | C32 | C34 | H14 | 179.0° | 180.0° |
C03 | C04 | C05 | N06 | 128.5° | 97.1° |
C03 | C04 | C31 | C05 | 178.0° | 179.7° |
C03 | C04 | C31 | H13 | 179.3° | 179.7° |
C03 | C04 | C05 | H16 | 8.3° | 22.8° |
C03 | C04 | C05 | H17 | 111.3° | 142.8° |
C07 | N06 | C05 | C04 | 106.1° | 93.7° |
N06 | C07 | C17 | C08 | 176.6° | 180.0° |
N06 | C07 | C17 | C16 | 177.9° | 179.9° |
N06 | C07 | C08 | C09 | 178.0° | 180.0° |
N06 | C07 | C17 | H4 | 2.1° | 0.0° |
C07 | N06 | C05 | H16 | 133.7° | 146.4° |
C07 | N06 | C05 | H17 | 14.1° | 26.4° |
N06 | C07 | C08 | H18 | 2.0° | 0.0° |
N06 | C05 | C04 | C31 | 49.5° | 83.1° |
N06 | C05 | C04 | H16 | 120.2° | 119.9° |
N06 | C05 | C04 | H17 | 120.2° | 120.0° |
C05 | N06 | C07 | C17 | 109.9° | 174.7° |
C05 | N06 | C07 | C08 | 66.8° | 5.3° |
N06 | C05 | H16 | H17 | 119.4° | 120.0° |
C31 | C04 | C03 | H15 | 179.4° | 179.9° |
C31 | C04 | C05 | H16 | 169.7° | 157.0° |
C31 | C04 | C05 | H17 | 70.7° | 36.9° |
C05 | C04 | C31 | H13 | 1.3° | 0.0° |
C05 | C04 | C03 | H15 | 1.6° | 0.3° |
C04 | C05 | H16 | H17 | 119.4° | 120.1° |
C07 | C17 | C16 | H4 | 180.0° | 179.9° |
C07 | C17 | C16 | C10 | 0.3° | 0.1° |
C17 | C07 | C08 | C09 | 1.2° | 0.0° |
C07 | C17 | C16 | H3 | 179.7° | 180.0° |
C17 | C07 | C08 | H18 | 178.8° | 180.0° |
C16 | C17 | C07 | C08 | 1.3° | 0.1° |
C17 | C16 | C10 | H3 | 180.0° | 180.0° |
C17 | C16 | C10 | C09 | 0.8° | 0.1° |
C17 | C16 | C10 | C11 | 179.8° | 179.7° |
C07 | C08 | C09 | H18 | 180.0° | 180.0° |
C07 | C08 | C09 | C10 | 0.1° | 0.1° |
C08 | C07 | C17 | H4 | 178.7° | 180.0° |
C07 | C08 | C09 | H19 | 179.9° | 179.7° |
C16 | C10 | C09 | C08 | 1.0° | 0.0° |
C16 | C10 | C09 | C11 | 179.0° | 179.7° |
C16 | C10 | C11 | C12 | 14.1° | 0.2° |
C16 | C10 | C11 | N15 | 168.3° | 180.0° |
C10 | C16 | C17 | H4 | 179.7° | 180.0° |
C16 | C10 | C09 | H19 | 179.1° | 179.8° |
C08 | C09 | C10 | H19 | 180.0° | 179.8° |
C08 | C09 | C10 | C11 | 179.9° | 179.8° |
C09 | C10 | C11 | C12 | 164.8° | 180.0° |
C09 | C10 | C11 | N15 | 12.7° | 0.3° |
C09 | C10 | C16 | H3 | 179.2° | 180.0° |
C10 | C09 | C08 | H18 | 179.9° | 180.0° |
C10 | C11 | C12 | N15 | 177.9° | 179.8° |
C10 | C11 | C12 | N13 | 179.4° | 180.0° |
C10 | C11 | N15 | C14 | 179.7° | 179.8° |
C10 | C11 | C12 | H1 | 0.6° | 0.0° |
C11 | C10 | C16 | H3 | 0.3° | 0.3° |
C11 | C10 | C09 | H19 | 0.1° | 0.0° |
C11 | C12 | N13 | H1 | 180.0° | 180.0° |
C11 | C12 | N13 | C14 | 0.2° | 0.0° |
C12 | C11 | N15 | C14 | 2.3° | 0.4° |
C11 | C12 | N13 | H20 | 179.8° | 180.0° |
N15 | C11 | C12 | N13 | 1.5° | 0.2° |
C11 | N15 | C14 | N13 | 2.2° | 0.4° |
N15 | C11 | C12 | H1 | 178.5° | 179.8° |
C11 | N15 | C14 | H2 | 177.8° | 179.9° |
C12 | N13 | C14 | H20 | 180.0° | 180.0° |
C12 | N13 | C14 | N15 | 1.2° | 0.2° |
C12 | N13 | C14 | H2 | 178.8° | 180.0° |
N13 | C14 | N15 | H2 | 180.0° | 179.7° |
C14 | N13 | C12 | H1 | 179.8° | 180.0° |
N15 | C14 | N13 | H20 | 178.8° | 179.7° |
H1 | C12 | N13 | H20 | 0.2° | 0.0° |
H2 | C14 | N13 | H20 | 1.2° | 0.0° |
H3 | C16 | C17 | H4 | 0.3° | 0.0° |
H9 | C26 | C27 | H10 | 0.6° | 0.0° |
H10 | C27 | C28 | H11 | 0.3° | 0.0° |
H11 | C28 | C29 | H12 | 0.3° | 0.1° |
H18 | C08 | C09 | H19 | 0.1° | 0.2° |