M3A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | trip | 1.14Å | 1.15Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C | C1 | sing | 1.43Å | 1.44Å | |
C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | N5 | sing | 1.40Å | 1.43Å | |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
N5 | C7 | sing | 1.35Å | 1.37Å | |
C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | N1 | sing | 1.39Å | 1.42Å | |
N6 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
N6 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
C7 | N4 | sing | 1.35Å | 1.44Å | |
C7 | O | doub | 1.21Å | 1.23Å | |
N1 | C5 | sing | 1.39Å | 1.36Å | |
N4 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
C5 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
C6 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
C6 | N3 | sing | 1.38Å | 1.33Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C9 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
N3 | H6 | sing | 0.97Å | 1.00Å | |
N3 | H7 | sing | 0.97Å | 1.00Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
C3 | H12 | sing | 1.08Å | 1.08Å | |
N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | C1 | 179.0° | 179.9° |
C13 | C12 | C11 | 120.5° | 120.1° |
C12 | C13 | C8 | 120.8° | 119.9° |
C13 | C12 | H5 | 119.8° | 120.0° |
C12 | C13 | H8 | 119.6° | 120.0° |
C12 | C11 | C10 | 119.4° | 120.1° |
C12 | C11 | H4 | 120.3° | 119.9° |
C11 | C12 | H5 | 119.8° | 119.9° |
C | C1 | C2 | 120.3° | 120.0° |
C | C1 | C15 | 120.2° | 120.1° |
C13 | C8 | N5 | 117.3° | 120.1° |
C13 | C8 | C9 | 118.5° | 119.9° |
C8 | C13 | H8 | 119.6° | 120.1° |
C1 | C2 | C3 | 120.1° | 119.9° |
C2 | C1 | C15 | 119.5° | 119.8° |
C1 | C2 | H11 | 119.9° | 120.1° |
C2 | C3 | C4 | 120.5° | 120.0° |
C3 | C2 | H11 | 120.0° | 120.0° |
C2 | C3 | H12 | 119.8° | 119.9° |
C1 | C15 | C14 | 120.4° | 119.9° |
C1 | C15 | H10 | 119.8° | 120.0° |
C11 | C10 | C9 | 120.8° | 120.1° |
C11 | C10 | H3 | 119.6° | 119.9° |
C10 | C11 | H4 | 120.3° | 120.0° |
C3 | C4 | C14 | 119.1° | 120.2° |
C3 | C4 | N1 | 124.9° | 119.9° |
C4 | C3 | H12 | 119.7° | 120.0° |
C15 | C14 | C4 | 120.4° | 120.1° |
C15 | C14 | H9 | 119.8° | 119.9° |
C14 | C15 | H10 | 119.8° | 120.1° |
N5 | C8 | C9 | 124.2° | 120.1° |
C8 | N5 | C7 | 126.4° | 120.0° |
C8 | N5 | H13 | 116.8° | 120.0° |
C8 | C9 | C10 | 120.1° | 119.9° |
C8 | C9 | H2 | 120.0° | 120.0° |
N5 | C7 | N4 | 116.9° | 120.0° |
N5 | C7 | O | 123.1° | 120.0° |
C7 | N5 | H13 | 116.8° | 120.0° |
C10 | C9 | H2 | 120.0° | 120.1° |
C9 | C10 | H3 | 119.6° | 120.0° |
C14 | C4 | N1 | 115.9° | 119.9° |
C4 | C14 | H9 | 119.8° | 120.0° |
C4 | N1 | C5 | 132.8° | 120.0° |
C4 | N1 | H1 | 113.6° | 120.0° |
N4 | N6 | C5 | 102.3° | 107.0° |
N6 | N4 | C7 | 121.5° | 126.9° |
N6 | N4 | C6 | 108.4° | 106.3° |
N6 | C5 | N1 | 121.4° | 125.4° |
N6 | C5 | N2 | 116.7° | 109.3° |
N4 | C7 | O | 120.0° | 120.0° |
C7 | N4 | C6 | 130.1° | 126.8° |
N1 | C5 | N2 | 121.9° | 125.4° |
C5 | N1 | H1 | 113.6° | 120.0° |
N4 | C6 | N2 | 110.2° | 107.7° |
N4 | C6 | N3 | 123.8° | 126.1° |
C5 | N2 | C6 | 102.4° | 109.8° |
N2 | C6 | N3 | 126.0° | 126.1° |
C6 | N3 | H6 | 109.5° | 120.0° |
C6 | N3 | H7 | 109.4° | 119.9° |
H6 | N3 | H7 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | C1 | C2 | 14.4° | 154.4° |
N | C | C1 | C15 | 165.8° | 25.5° |
C13 | C12 | C11 | H5 | 180.0° | 179.5° |
C12 | C13 | C8 | H8 | 180.0° | 179.4° |
C13 | C12 | C11 | C10 | 0.4° | 0.3° |
C12 | C13 | C8 | N5 | 179.9° | 179.7° |
C12 | C13 | C8 | C9 | 0.2° | 0.6° |
C13 | C12 | C11 | H4 | 179.6° | 179.7° |
C11 | C12 | C13 | C8 | 0.3° | 0.6° |
C12 | C11 | C10 | H4 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 0.5° | 0.0° |
C12 | C11 | C10 | H3 | 179.6° | 180.0° |
C11 | C12 | C13 | H8 | 179.7° | 180.0° |
C | C1 | C2 | C15 | 179.9° | 179.9° |
C | C1 | C2 | C3 | 179.8° | 179.8° |
C | C1 | C15 | C14 | 179.6° | 180.0° |
C | C1 | C15 | H10 | 0.4° | 0.1° |
C | C1 | C2 | H11 | 0.2° | 0.0° |
C13 | C8 | N5 | C9 | 179.7° | 179.7° |
C13 | C8 | N5 | C7 | 116.5° | 146.5° |
C13 | C8 | C9 | C10 | 0.2° | 0.3° |
C13 | C8 | C9 | H2 | 179.7° | 179.8° |
C8 | C13 | C12 | H5 | 179.7° | 180.0° |
C13 | C8 | N5 | H13 | 63.5° | 33.5° |
C1 | C2 | C3 | H11 | 180.0° | 179.8° |
C1 | C2 | C3 | C4 | 0.1° | 0.5° |
C2 | C1 | C15 | C14 | 0.3° | 0.1° |
C2 | C1 | C15 | H10 | 179.7° | 180.0° |
C1 | C2 | C3 | H12 | 179.9° | 179.9° |
C3 | C2 | C1 | C15 | 0.1° | 0.3° |
C2 | C3 | C4 | H12 | 180.0° | 179.5° |
C2 | C3 | C4 | C14 | 0.1° | 0.5° |
C2 | C3 | C4 | N1 | 179.5° | 179.8° |
C1 | C15 | C14 | H10 | 180.0° | 179.9° |
C1 | C15 | C14 | C4 | 0.3° | 0.1° |
C1 | C15 | C14 | H9 | 179.7° | 180.0° |
C15 | C1 | C2 | H11 | 179.9° | 179.9° |
C11 | C10 | C9 | C8 | 0.4° | 0.0° |
C11 | C10 | C9 | H3 | 180.0° | 179.9° |
C11 | C10 | C9 | H2 | 179.6° | 179.9° |
C10 | C11 | C12 | H5 | 179.6° | 179.8° |
C3 | C4 | C14 | C15 | 0.2° | 0.3° |
C3 | C4 | C14 | N1 | 179.6° | 179.7° |
C3 | C4 | N1 | C5 | 6.8° | 148.2° |
C3 | C4 | N1 | H1 | 173.2° | 31.7° |
C3 | C4 | C14 | H9 | 179.8° | 179.8° |
C4 | C3 | C2 | H11 | 179.9° | 179.7° |
C15 | C14 | C4 | H9 | 180.0° | 179.9° |
C15 | C14 | C4 | N1 | 179.8° | 180.0° |
C8 | N5 | C7 | H13 | 180.0° | 180.0° |
N5 | C8 | C9 | C10 | 179.9° | 180.0° |
C8 | N5 | C7 | N4 | 179.9° | 174.9° |
C8 | N5 | C7 | O | 0.0° | 5.2° |
N5 | C8 | C9 | H2 | 0.0° | 0.1° |
N5 | C8 | C13 | H8 | 0.0° | 0.3° |
C9 | C8 | N5 | C7 | 63.2° | 33.8° |
C8 | C9 | C10 | H2 | 180.0° | 179.9° |
C8 | C9 | C10 | H3 | 179.7° | 180.0° |
C9 | C8 | C13 | H8 | 179.8° | 180.0° |
C9 | C8 | N5 | H13 | 116.8° | 146.2° |
N5 | C7 | N4 | N6 | 0.4° | 0.4° |
N5 | C7 | N4 | O | 179.9° | 179.9° |
N5 | C7 | N4 | C6 | 179.7° | 179.9° |
C9 | C10 | C11 | H4 | 179.6° | 180.0° |
C14 | C4 | N1 | C5 | 173.6° | 31.5° |
C14 | C4 | N1 | H1 | 6.4° | 148.6° |
C4 | C14 | C15 | H10 | 179.7° | 180.0° |
C14 | C4 | C3 | H12 | 180.0° | 179.9° |
C4 | N1 | C5 | N6 | 10.7° | 174.1° |
C4 | N1 | C5 | H1 | 180.0° | 179.9° |
C4 | N1 | C5 | N2 | 170.1° | 5.5° |
N1 | C4 | C14 | H9 | 0.2° | 0.1° |
N1 | C4 | C3 | H12 | 0.5° | 0.2° |
N6 | N4 | C7 | C6 | 180.0° | 179.6° |
N6 | N4 | C7 | O | 179.7° | 179.5° |
N4 | N6 | C5 | N1 | 179.2° | 179.7° |
N4 | N6 | C5 | N2 | 0.0° | 0.0° |
N6 | N4 | C6 | N2 | 0.0° | 0.3° |
N6 | N4 | C6 | N3 | 179.5° | 180.0° |
C5 | N6 | N4 | C7 | 179.9° | 179.9° |
N6 | C5 | N1 | N2 | 179.2° | 179.6° |
C5 | N6 | N4 | C6 | 0.0° | 0.2° |
N6 | C5 | N2 | C6 | 0.0° | 0.2° |
N6 | C5 | N1 | H1 | 169.3° | 6.0° |
C7 | N4 | C6 | N2 | 179.9° | 180.0° |
C7 | N4 | C6 | N3 | 0.5° | 0.3° |
N4 | C7 | N5 | H13 | 0.1° | 5.1° |
O | C7 | N4 | C6 | 0.2° | 0.2° |
O | C7 | N5 | H13 | 180.0° | 174.8° |
N1 | C5 | N2 | C6 | 179.2° | 179.9° |
N4 | C6 | N2 | C5 | 0.0° | 0.4° |
N4 | C6 | N2 | N3 | 179.5° | 179.7° |
N4 | C6 | N3 | H6 | 179.5° | 179.6° |
N4 | C6 | N3 | H7 | 59.5° | 0.4° |
C5 | N2 | C6 | N3 | 179.5° | 179.9° |
N2 | C5 | N1 | H1 | 9.9° | 174.4° |
N2 | C6 | N3 | H6 | 0.0° | 0.0° |
N2 | C6 | N3 | H7 | 120.0° | 180.0° |
C6 | N3 | H6 | H7 | 120.0° | 180.0° |
H2 | C9 | C10 | H3 | 0.4° | 0.1° |
H3 | C10 | C11 | H4 | 0.4° | 0.1° |
H4 | C11 | C12 | H5 | 0.4° | 0.3° |
H5 | C12 | C13 | H8 | 0.3° | 0.5° |
H9 | C14 | C15 | H10 | 0.3° | 0.1° |
H11 | C2 | C3 | H12 | 0.1° | 0.2° |