MI2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
C1 | C5 | sing | 1.46Å | 1.38Å | Aromatic |
C1 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
C2 | N3 | sing | 1.38Å | 1.34Å | Aromatic |
C2 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
N3 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
C4 | C6 | sing | 1.48Å | 1.51Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
C6 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C13 | C14 | doub | 1.36Å | 1.43Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
C15 | C17 | sing | 1.48Å | 1.46Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | N18 | doub | 1.38Å | 1.42Å | |
C17 | N19 | sing | 1.30Å | 1.41Å | |
N18 | HN18 | sing | 0.97Å | 1.00Å | |
N19 | H191 | sing | 5.31Å | 1.00Å | |
N19 | H192 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C5 | 106.5° | 106.3° |
C2 | C1 | C16 | 123.5° | 120.0° |
C1 | C2 | N3 | 108.9° | 107.4° |
C1 | C2 | C13 | 119.8° | 119.6° |
C5 | C1 | C16 | 129.9° | 133.8° |
C1 | C5 | C4 | 106.2° | 106.9° |
C1 | C5 | H5 | 126.9° | 126.6° |
C1 | C16 | C15 | 115.7° | 119.4° |
C1 | C16 | H16 | 122.1° | 120.3° |
N3 | C2 | C13 | 131.4° | 133.0° |
C2 | N3 | C4 | 108.2° | 109.9° |
C2 | N3 | HN3 | 125.9° | 125.0° |
C2 | C13 | C14 | 118.2° | 120.2° |
C2 | C13 | H13 | 120.9° | 119.9° |
C4 | N3 | HN3 | 125.9° | 125.1° |
N3 | C4 | C5 | 110.2° | 109.6° |
N3 | C4 | C6 | 124.3° | 125.2° |
C5 | C4 | C6 | 125.5° | 125.2° |
C4 | C5 | H5 | 126.9° | 126.6° |
C4 | C6 | C7 | 117.3° | 120.1° |
C4 | C6 | C11 | 122.7° | 120.2° |
C7 | C6 | C11 | 120.0° | 119.7° |
C6 | C7 | C8 | 120.2° | 119.8° |
C6 | C7 | H7 | 119.9° | 120.1° |
C6 | C11 | C10 | 118.4° | 119.9° |
C6 | C11 | C12 | 123.9° | 120.1° |
C8 | C7 | H7 | 119.9° | 120.1° |
C7 | C8 | C9 | 120.2° | 120.2° |
C7 | C8 | H8 | 119.9° | 119.9° |
C9 | C8 | H8 | 119.9° | 120.0° |
C8 | C9 | C10 | 119.9° | 120.3° |
C8 | C9 | H9 | 120.0° | 119.9° |
C10 | C9 | H9 | 120.1° | 119.9° |
C9 | C10 | C11 | 121.3° | 120.2° |
C9 | C10 | H10 | 119.4° | 119.9° |
C11 | C10 | H10 | 119.4° | 119.9° |
C10 | C11 | C12 | 117.7° | 120.1° |
C11 | C12 | H121 | 109.5° | 109.5° |
C11 | C12 | H122 | 109.5° | 109.4° |
C11 | C12 | H123 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 109.5° |
H121 | C12 | H123 | 109.4° | 109.5° |
H122 | C12 | H123 | 109.5° | 109.5° |
C14 | C13 | H13 | 120.9° | 119.9° |
C13 | C14 | C15 | 120.4° | 120.7° |
C13 | C14 | H14 | 119.8° | 119.7° |
C15 | C14 | H14 | 119.8° | 119.6° |
C14 | C15 | C16 | 122.3° | 120.1° |
C14 | C15 | C17 | 119.1° | 119.9° |
C16 | C15 | C17 | 118.6° | 120.0° |
C15 | C16 | H16 | 122.2° | 120.3° |
C15 | C17 | N18 | 119.3° | 120.0° |
C15 | C17 | N19 | 120.7° | 120.0° |
N18 | C17 | N19 | 120.0° | 120.0° |
C17 | N18 | HN18 | 108.1° | 120.0° |
C17 | N19 | H191 | 126.0° | 60.1° |
C17 | N19 | H192 | 108.0° | 120.1° |
H191 | N19 | H192 | 126.0° | 178.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | C16 | 179.6° | 179.8° |
C1 | C2 | N3 | C13 | 179.8° | 179.9° |
C1 | C2 | N3 | C4 | 0.2° | 0.0° |
C1 | C2 | N3 | HN3 | 179.8° | 179.9° |
C2 | C1 | C5 | C4 | 0.1° | 0.4° |
C2 | C1 | C5 | H5 | 179.9° | 179.8° |
C1 | C2 | C13 | C14 | 0.4° | 0.1° |
C1 | C2 | C13 | H13 | 179.6° | 180.0° |
C2 | C1 | C16 | C15 | 0.1° | 0.1° |
C2 | C1 | C16 | H16 | 179.9° | 179.9° |
C5 | C1 | C2 | N3 | 0.2° | 0.2° |
C5 | C1 | C2 | C13 | 179.9° | 179.7° |
C1 | C5 | C4 | N3 | 0.0° | 0.4° |
C1 | C5 | C4 | H5 | 180.0° | 179.9° |
C1 | C5 | C4 | C6 | 179.7° | 179.9° |
C5 | C1 | C16 | C15 | 179.6° | 179.7° |
C5 | C1 | C16 | H16 | 0.4° | 0.4° |
C16 | C1 | C2 | N3 | 179.8° | 180.0° |
C16 | C1 | C2 | C13 | 0.3° | 0.1° |
C16 | C1 | C5 | C4 | 179.7° | 179.9° |
C16 | C1 | C5 | H5 | 0.4° | 0.0° |
C1 | C16 | C15 | C14 | 0.1° | 0.0° |
C1 | C16 | C15 | H16 | 180.0° | 180.0° |
C1 | C16 | C15 | C17 | 179.4° | 180.0° |
C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
C2 | N3 | C4 | C5 | 0.2° | 0.3° |
C2 | N3 | C4 | C6 | 179.6° | 180.0° |
N3 | C2 | C13 | C14 | 179.8° | 179.9° |
N3 | C2 | C13 | H13 | 0.2° | 0.1° |
C13 | C2 | N3 | C4 | 179.9° | 179.9° |
C13 | C2 | N3 | HN3 | 0.0° | 0.0° |
C2 | C13 | C14 | H13 | 180.0° | 179.9° |
C2 | C13 | C14 | C15 | 0.2° | 0.0° |
C2 | C13 | C14 | H14 | 179.8° | 179.9° |
N3 | C4 | C5 | C6 | 179.7° | 179.8° |
N3 | C4 | C5 | H5 | 179.9° | 179.8° |
N3 | C4 | C6 | C7 | 133.5° | 134.3° |
N3 | C4 | C6 | C11 | 46.6° | 45.1° |
HN3 | N3 | C4 | C5 | 179.9° | 179.7° |
HN3 | N3 | C4 | C6 | 0.4° | 0.1° |
C5 | C4 | C6 | C7 | 46.8° | 45.4° |
C5 | C4 | C6 | C11 | 133.1° | 135.1° |
C6 | C4 | C5 | H5 | 0.3° | 0.0° |
C4 | C6 | C7 | C11 | 179.9° | 179.4° |
C4 | C6 | C7 | C8 | 179.9° | 180.0° |
C4 | C6 | C7 | H7 | 0.1° | 0.2° |
C4 | C6 | C11 | C10 | 179.9° | 180.0° |
C4 | C6 | C11 | C12 | 0.1° | 0.3° |
C6 | C7 | C8 | H7 | 180.0° | 179.8° |
C6 | C7 | C8 | C9 | 0.1° | 0.3° |
C6 | C7 | C8 | H8 | 179.9° | 179.7° |
C7 | C6 | C11 | C10 | 0.0° | 0.6° |
C7 | C6 | C11 | C12 | 180.0° | 179.7° |
C11 | C6 | C7 | C8 | 0.0° | 0.6° |
C11 | C6 | C7 | H7 | 180.0° | 179.6° |
C6 | C11 | C10 | C9 | 0.0° | 0.3° |
C6 | C11 | C10 | C12 | 180.0° | 179.7° |
C6 | C11 | C10 | H10 | 180.0° | 179.7° |
C6 | C11 | C12 | H121 | 38.3° | 84.9° |
C6 | C11 | C12 | H122 | 158.3° | 35.0° |
C6 | C11 | C12 | H123 | 81.7° | 155.1° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | H9 | 179.9° | 180.0° |
H7 | C7 | C8 | C9 | 179.9° | 179.9° |
H7 | C7 | C8 | H8 | 0.1° | 0.1° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
C8 | C9 | C10 | H10 | 180.0° | 180.0° |
H8 | C8 | C9 | C10 | 179.9° | 180.0° |
H8 | C8 | C9 | H9 | 0.1° | 0.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 180.0° | 180.0° |
H9 | C9 | C10 | C11 | 179.9° | 179.9° |
H9 | C9 | C10 | H10 | 0.0° | 0.1° |
C10 | C11 | C12 | H121 | 141.8° | 95.4° |
C10 | C11 | C12 | H122 | 21.8° | 144.6° |
C10 | C11 | C12 | H123 | 98.3° | 24.6° |
H10 | C10 | C11 | C12 | 0.0° | 0.0° |
C11 | C12 | H121 | H122 | 120.0° | 120.0° |
C11 | C12 | H121 | H123 | 120.0° | 120.0° |
C11 | C12 | H122 | H123 | 120.0° | 120.0° |
H121 | C12 | H122 | H123 | 120.0° | 120.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.0° |
C13 | C14 | C15 | C17 | 179.5° | 180.0° |
H13 | C13 | C14 | C15 | 179.8° | 180.0° |
H13 | C13 | C14 | H14 | 0.2° | 0.0° |
C14 | C15 | C16 | C17 | 179.5° | 180.0° |
C14 | C15 | C16 | H16 | 179.9° | 179.9° |
C14 | C15 | C17 | N18 | 40.8° | 0.0° |
C14 | C15 | C17 | N19 | 140.0° | 180.0° |
H14 | C14 | C15 | C16 | 180.0° | 180.0° |
H14 | C14 | C15 | C17 | 0.5° | 0.0° |
C16 | C15 | C17 | N18 | 138.7° | 180.0° |
C16 | C15 | C17 | N19 | 40.5° | 0.0° |
C17 | C15 | C16 | H16 | 0.6° | 0.0° |
C15 | C17 | N18 | N19 | 179.2° | 180.0° |
C15 | C17 | N18 | HN18 | 0.4° | 180.0° |
C15 | C17 | N19 | H191 | 0.0° | 1.3° |
C15 | C17 | N19 | H192 | 180.0° | 180.0° |
N18 | C17 | N19 | H191 | 179.2° | 178.7° |
N18 | C17 | N19 | H192 | 0.8° | 0.0° |
N19 | C17 | N18 | HN18 | 179.6° | 0.0° |
C17 | N19 | H191 | H192 | 180.0° | 95.8° |