DID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.49Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.51Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.39Å | 1.50Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.45Å | |
| C2 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C9 | N1 | sing | 1.38Å | 1.43Å | |
| C9 | N2 | doub | 1.30Å | 1.26Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C10 | sing | 1.53Å | 1.56Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C8' | sing | 1.53Å | 1.56Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C8' | C7' | sing | 1.53Å | 1.57Å | |
| C8' | H8'1 | sing | 1.09Å | 1.12Å | |
| C8' | H8'2 | sing | 1.09Å | 1.12Å | |
| C7' | O1' | sing | 1.43Å | 1.46Å | |
| C7' | H7'1 | sing | 1.09Å | 1.12Å | |
| C7' | H7'2 | sing | 1.09Å | 1.12Å | |
| O1' | C1' | sing | 1.36Å | 1.43Å | |
| C1' | C6' | doub | 1.39Å | 1.36Å | Aromatic |
| C1' | C2' | sing | 1.39Å | 1.51Å | Aromatic |
| C6' | C5' | sing | 1.38Å | 1.48Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C5' | C4' | doub | 1.39Å | 1.35Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C4' | C3' | sing | 1.39Å | 1.51Å | Aromatic |
| C4' | C9' | sing | 1.48Å | 1.48Å | |
| C3' | C2' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C9' | N1' | sing | 1.38Å | 1.27Å | |
| C9' | N2' | doub | 1.30Å | 1.41Å | |
| N1' | H1'1 | sing | 0.97Å | 1.02Å | |
| N1' | H1'2 | sing | 0.97Å | 1.02Å | |
| N2' | H1 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C5 | C4 | C9 | 121.3° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H5 | 114.5° | 120.1° |
| C3 | C4 | C9 | 119.9° | 120.1° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C4 | C3 | H3 | 124.4° | 120.0° |
| C4 | C9 | N1 | 121.0° | 120.0° |
| C4 | C9 | N2 | 121.2° | 120.1° |
| C6 | C5 | H5 | 124.7° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.1° |
| C5 | C6 | H6 | 124.7° | 119.9° |
| C1 | C6 | H6 | 115.3° | 120.0° |
| C6 | C1 | C2 | 118.4° | 120.2° |
| C6 | C1 | O1 | 124.0° | 119.9° |
| C2 | C1 | O1 | 117.6° | 119.9° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H2 | 124.6° | 119.9° |
| C1 | O1 | C7 | 117.7° | 106.8° |
| C3 | C2 | H2 | 114.2° | 120.0° |
| C2 | C3 | H3 | 114.8° | 120.1° |
| N1 | C9 | N2 | 117.9° | 120.0° |
| C9 | N1 | HN11 | 108.1° | 120.0° |
| C9 | N1 | HN12 | 121.0° | 120.0° |
| C9 | N2 | HN2 | 118.1° | 120.0° |
| HN11 | N1 | HN12 | 108.1° | 120.0° |
| O1 | C7 | C8 | 110.3° | 109.5° |
| O1 | C7 | H71 | 111.9° | 109.5° |
| O1 | C7 | H72 | 111.9° | 109.4° |
| C8 | C7 | H71 | 111.9° | 109.5° |
| C8 | C7 | H72 | 111.9° | 109.5° |
| C7 | C8 | C10 | 108.5° | 109.5° |
| C7 | C8 | H81 | 112.6° | 109.5° |
| C7 | C8 | H82 | 112.6° | 109.5° |
| H71 | C7 | H72 | 98.5° | 109.5° |
| C10 | C8 | H81 | 112.5° | 109.5° |
| C10 | C8 | H82 | 112.6° | 109.4° |
| C8 | C10 | C11 | 116.3° | 109.5° |
| C8 | C10 | H101 | 109.8° | 109.5° |
| C8 | C10 | H102 | 109.7° | 109.5° |
| H81 | C8 | H82 | 97.9° | 109.4° |
| C11 | C10 | H101 | 109.7° | 109.5° |
| C11 | C10 | H102 | 109.7° | 109.4° |
| C10 | C11 | C8' | 103.2° | 109.5° |
| C10 | C11 | H111 | 114.6° | 109.5° |
| C10 | C11 | H112 | 114.6° | 109.4° |
| H101 | C10 | H102 | 100.4° | 109.4° |
| C8' | C11 | H111 | 114.5° | 109.5° |
| C8' | C11 | H112 | 114.6° | 109.5° |
| C11 | C8' | C7' | 120.0° | 109.5° |
| C11 | C8' | H8'1 | 108.4° | 109.5° |
| C11 | C8' | H8'2 | 108.4° | 109.5° |
| H111 | C11 | H112 | 95.9° | 109.5° |
| C7' | C8' | H8'1 | 108.4° | 109.5° |
| C7' | C8' | H8'2 | 108.4° | 109.5° |
| C8' | C7' | O1' | 100.4° | 109.5° |
| C8' | C7' | H7'1 | 115.7° | 109.5° |
| C8' | C7' | H7'2 | 115.7° | 109.5° |
| H8'1 | C8' | H8'2 | 101.5° | 109.5° |
| O1' | C7' | H7'1 | 115.7° | 109.4° |
| O1' | C7' | H7'2 | 115.7° | 109.4° |
| C7' | O1' | C1' | 122.6° | 106.8° |
| H7'1 | C7' | H7'2 | 94.8° | 109.5° |
| O1' | C1' | C6' | 115.6° | 119.9° |
| O1' | C1' | C2' | 125.3° | 120.0° |
| C6' | C1' | C2' | 119.1° | 120.2° |
| C1' | C6' | C5' | 121.5° | 120.1° |
| C1' | C6' | H6' | 114.7° | 120.0° |
| C1' | C2' | C3' | 119.4° | 120.1° |
| C1' | C2' | H2' | 125.1° | 120.0° |
| C5' | C6' | H6' | 123.8° | 119.9° |
| C6' | C5' | C4' | 120.2° | 119.9° |
| C6' | C5' | H5' | 124.6° | 120.0° |
| C4' | C5' | H5' | 115.2° | 120.1° |
| C5' | C4' | C3' | 119.6° | 119.9° |
| C5' | C4' | C9' | 119.1° | 120.0° |
| C3' | C4' | C9' | 121.4° | 120.1° |
| C4' | C3' | C2' | 120.2° | 119.9° |
| C4' | C3' | H3' | 124.9° | 120.0° |
| C4' | C9' | N1' | 120.3° | 120.0° |
| C4' | C9' | N2' | 120.1° | 120.0° |
| C2' | C3' | H3' | 114.9° | 120.1° |
| C3' | C2' | H2' | 115.5° | 119.9° |
| N1' | C9' | N2' | 119.6° | 120.0° |
| C9' | N1' | H1'1 | 108.3° | 120.0° |
| C9' | N1' | H1'2 | 120.3° | 120.0° |
| C9' | N2' | H1 | 72.5° | 120.1° |
| H1'1 | N1' | H1'2 | 108.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | C9 | 179.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.4° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C4 | C9 | N1 | 66.2° | 180.0° |
| C5 | C4 | C9 | N2 | 114.0° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.2° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.6° |
| C4 | C3 | C2 | H2 | 179.8° | 179.8° |
| C3 | C4 | C9 | N1 | 113.7° | 0.2° |
| C3 | C4 | C9 | N2 | 66.1° | 179.8° |
| C9 | C4 | C5 | C6 | 179.9° | 180.0° |
| C9 | C4 | C5 | H5 | 0.1° | 0.0° |
| C9 | C4 | C3 | C2 | 180.0° | 179.8° |
| C9 | C4 | C3 | H3 | 0.0° | 0.2° |
| C4 | C9 | N1 | N2 | 179.9° | 180.0° |
| C4 | C9 | N1 | HN11 | 54.7° | 180.0° |
| C4 | C9 | N1 | HN12 | 180.0° | 0.3° |
| C4 | C9 | N2 | HN2 | 46.7° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | O1 | 179.6° | 180.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C1 | C2 | O1 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C6 | C1 | O1 | C7 | 0.1° | 180.0° |
| H6 | C6 | C1 | C2 | 179.8° | 180.0° |
| H6 | C6 | C1 | O1 | 0.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | O1 | C7 | 179.7° | 0.0° |
| O1 | C1 | C2 | C3 | 179.6° | 179.8° |
| O1 | C1 | C2 | H2 | 0.4° | 0.0° |
| C1 | O1 | C7 | C8 | 179.3° | 180.0° |
| C1 | O1 | C7 | H71 | 54.0° | 59.9° |
| C1 | O1 | C7 | H72 | 55.4° | 60.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.2° |
| C9 | N1 | HN11 | HN12 | 132.6° | 179.7° |
| N1 | C9 | N2 | HN2 | 133.4° | 180.0° |
| N2 | C9 | N1 | HN11 | 125.4° | 0.0° |
| N2 | C9 | N1 | HN12 | 0.1° | 179.7° |
| O1 | C7 | C8 | H71 | 125.3° | 120.0° |
| O1 | C7 | C8 | H72 | 125.3° | 120.0° |
| O1 | C7 | H71 | H72 | 117.8° | 119.9° |
| O1 | C7 | C8 | C10 | 179.7° | 180.0° |
| O1 | C7 | C8 | H81 | 55.0° | 60.0° |
| O1 | C7 | C8 | H82 | 54.5° | 60.0° |
| C8 | C7 | H71 | H72 | 117.8° | 120.0° |
| C7 | C8 | C10 | H81 | 125.3° | 120.1° |
| C7 | C8 | C10 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 118.5° | 120.0° |
| C7 | C8 | C10 | C11 | 179.6° | 180.0° |
| C7 | C8 | C10 | H101 | 54.4° | 60.0° |
| C7 | C8 | C10 | H102 | 55.1° | 60.0° |
| H71 | C7 | C8 | C10 | 54.5° | 60.0° |
| H71 | C7 | C8 | H81 | 179.7° | 180.0° |
| H71 | C7 | C8 | H82 | 70.8° | 60.0° |
| H72 | C7 | C8 | C10 | 55.0° | 60.0° |
| H72 | C7 | C8 | H81 | 70.3° | 60.0° |
| H72 | C7 | C8 | H82 | 179.8° | 180.0° |
| C10 | C8 | H81 | H82 | 118.5° | 119.9° |
| C8 | C10 | C11 | H101 | 125.3° | 120.0° |
| C8 | C10 | C11 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H102 | 115.5° | 120.0° |
| C8 | C10 | C11 | C8' | 179.5° | 180.0° |
| C8 | C10 | C11 | H111 | 54.3° | 60.0° |
| C8 | C10 | C11 | H112 | 55.2° | 60.0° |
| H81 | C8 | C10 | C11 | 55.1° | 59.9° |
| H81 | C8 | C10 | H101 | 179.7° | 180.0° |
| H81 | C8 | C10 | H102 | 70.2° | 60.1° |
| H82 | C8 | C10 | C11 | 54.4° | 60.0° |
| H82 | C8 | C10 | H101 | 70.9° | 60.1° |
| H82 | C8 | C10 | H102 | 179.7° | 180.0° |
| C11 | C10 | H101 | H102 | 115.5° | 119.9° |
| C10 | C11 | C8' | H111 | 125.2° | 120.0° |
| C10 | C11 | C8' | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 120.5° | 120.0° |
| C10 | C11 | C8' | C7' | 179.2° | 180.0° |
| C10 | C11 | C8' | H8'1 | 55.5° | 60.0° |
| C10 | C11 | C8' | H8'2 | 54.0° | 60.0° |
| H101 | C10 | C11 | C8' | 55.2° | 60.0° |
| H101 | C10 | C11 | H111 | 179.6° | 180.0° |
| H101 | C10 | C11 | H112 | 70.1° | 60.0° |
| H102 | C10 | C11 | C8' | 54.3° | 60.0° |
| H102 | C10 | C11 | H111 | 71.0° | 60.1° |
| H102 | C10 | C11 | H112 | 179.5° | 180.0° |
| C8' | C11 | H111 | H112 | 120.5° | 120.0° |
| C11 | C8' | C7' | H8'1 | 125.3° | 120.0° |
| C11 | C8' | C7' | H8'2 | 125.2° | 120.0° |
| C11 | C8' | H8'1 | H8'2 | 114.1° | 120.0° |
| C11 | C8' | C7' | O1' | 178.7° | 180.0° |
| C11 | C8' | C7' | H7'1 | 53.4° | 60.0° |
| C11 | C8' | C7' | H7'2 | 56.1° | 60.1° |
| H111 | C11 | C8' | C7' | 54.0° | 60.0° |
| H111 | C11 | C8' | H8'1 | 179.2° | 180.0° |
| H111 | C11 | C8' | H8'2 | 71.3° | 60.0° |
| H112 | C11 | C8' | C7' | 55.5° | 60.0° |
| H112 | C11 | C8' | H8'1 | 69.8° | 60.0° |
| H112 | C11 | C8' | H8'2 | 179.2° | 180.0° |
| C7' | C8' | H8'1 | H8'2 | 114.1° | 120.0° |
| C8' | C7' | O1' | H7'1 | 125.3° | 120.0° |
| C8' | C7' | O1' | H7'2 | 125.3° | 120.0° |
| C8' | C7' | H7'1 | H7'2 | 121.5° | 120.1° |
| C8' | C7' | O1' | C1' | 177.6° | 180.0° |
| H8'1 | C8' | C7' | O1' | 56.0° | 60.0° |
| H8'1 | C8' | C7' | H7'1 | 178.7° | 179.9° |
| H8'1 | C8' | C7' | H7'2 | 69.2° | 59.9° |
| H8'2 | C8' | C7' | O1' | 53.4° | 60.0° |
| H8'2 | C8' | C7' | H7'1 | 71.8° | 59.9° |
| H8'2 | C8' | C7' | H7'2 | 178.7° | 179.9° |
| O1' | C7' | H7'1 | H7'2 | 121.5° | 119.9° |
| C7' | O1' | C1' | C6' | 179.9° | 0.2° |
| C7' | O1' | C1' | C2' | 0.6° | 180.0° |
| H7'1 | C7' | O1' | C1' | 52.3° | 60.0° |
| H7'2 | C7' | O1' | C1' | 57.2° | 60.0° |
| O1' | C1' | C6' | C2' | 179.6° | 179.8° |
| O1' | C1' | C6' | C5' | 179.4° | 179.8° |
| O1' | C1' | C6' | H6' | 0.6° | 0.2° |
| O1' | C1' | C2' | C3' | 179.4° | 180.0° |
| O1' | C1' | C2' | H2' | 0.7° | 0.0° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | C4' | 0.2° | 0.5° |
| C1' | C6' | C5' | H5' | 179.8° | 179.8° |
| C6' | C1' | C2' | C3' | 0.2° | 0.2° |
| C6' | C1' | C2' | H2' | 179.8° | 179.8° |
| C2' | C1' | C6' | C5' | 0.2° | 0.5° |
| C2' | C1' | C6' | H6' | 179.8° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | H3' | 179.8° | 180.0° |
| C6' | C5' | C4' | H5' | 180.0° | 179.8° |
| C6' | C5' | C4' | C3' | 0.2° | 0.2° |
| C6' | C5' | C4' | C9' | 179.9° | 179.8° |
| H6' | C6' | C5' | C4' | 179.8° | 180.0° |
| H6' | C6' | C5' | H5' | 0.2° | 0.2° |
| C5' | C4' | C3' | C9' | 179.7° | 180.0° |
| C5' | C4' | C3' | C2' | 0.2° | 0.0° |
| C5' | C4' | C3' | H3' | 179.8° | 180.0° |
| C5' | C4' | C9' | N1' | 180.0° | 0.0° |
| C5' | C4' | C9' | N2' | 0.2° | 179.9° |
| H5' | C5' | C4' | C3' | 179.8° | 180.0° |
| H5' | C5' | C4' | C9' | 0.1° | 0.0° |
| C4' | C3' | C2' | H3' | 180.0° | 180.0° |
| C4' | C3' | C2' | H2' | 179.8° | 180.0° |
| C3' | C4' | C9' | N1' | 0.3° | 180.0° |
| C3' | C4' | C9' | N2' | 179.9° | 0.1° |
| C9' | C4' | C3' | C2' | 179.9° | 180.0° |
| C9' | C4' | C3' | H3' | 0.1° | 0.0° |
| C4' | C9' | N1' | N2' | 179.8° | 179.9° |
| C4' | C9' | N1' | H1'1 | 54.7° | 179.9° |
| C4' | C9' | N1' | H1'2 | 180.0° | 0.0° |
| C4' | C9' | N2' | H1 | 148.9° | 179.9° |
| H3' | C3' | C2' | H2' | 0.2° | 0.0° |
| C9' | N1' | H1'1 | H1'2 | 132.0° | 179.9° |
| N1' | C9' | N2' | H1 | 31.0° | 0.0° |
| N2' | C9' | N1' | H1'1 | 125.4° | 0.0° |
| N2' | C9' | N1' | H1'2 | 0.2° | 179.9° |
