OTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.20Å | |
| C6 | C4 | sing | 1.53Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.45Å | |
| C3 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C3 | N2 | sing | 1.35Å | 1.40Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | N1 | sing | 1.40Å | 9.60Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 0.00Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 0.00Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 0.00Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 9.60Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 0.00Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 0.00Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 0.00Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 0.00Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 0.00Å | Aromatic |
| C1 | C2 | sing | 1.43Å | 0.00Å | |
| C2 | N4 | trip | 1.14Å | 0.00Å | |
| C10 | H6 | sing | 1.08Å | 0.00Å | |
| C11 | H7 | sing | 1.08Å | 0.00Å | |
| C13 | H8 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | C4 | 128.2° | 120.0° |
| O1 | C3 | N2 | 121.0° | 120.0° |
| C4 | C6 | C5 | 61.6° | 60.0° |
| C6 | C4 | C3 | 117.2° | 117.5° |
| C6 | C4 | C5 | 58.6° | 60.0° |
| C6 | C4 | H1 | 118.0° | 117.4° |
| C4 | C6 | H4 | 119.7° | 117.5° |
| C4 | C6 | H5 | 119.7° | 117.5° |
| C6 | C5 | C4 | 59.7° | 60.0° |
| C6 | C5 | H2 | 120.0° | 117.5° |
| C6 | C5 | H3 | 120.0° | 117.6° |
| C5 | C6 | H4 | 119.7° | 117.5° |
| C5 | C6 | H5 | 119.7° | 117.5° |
| C3 | C4 | C5 | 113.7° | 117.5° |
| C4 | C3 | N2 | 110.6° | 120.0° |
| C3 | C4 | H1 | 118.1° | 115.6° |
| C5 | C4 | H1 | 117.5° | 117.5° |
| C4 | C5 | H2 | 120.1° | 117.5° |
| C4 | C5 | H3 | 120.0° | 117.5° |
| C3 | N2 | N1 | 104.8° | 125.4° |
| C3 | N2 | C9 | 104.8° | 125.4° |
| H2 | C5 | H3 | 109.5° | 115.5° |
| H4 | C6 | H5 | 109.5° | 115.6° |
| N2 | N1 | C1 | 90.0° | 110.0° |
| N1 | N2 | C9 | 0.0° | 109.2° |
| N1 | C1 | C8 | 90.0° | 107.6° |
| N1 | C1 | C2 | 90.0° | 126.2° |
| C1 | C8 | C9 | 90.0° | 106.2° |
| C1 | C8 | C13 | 90.0° | 134.8° |
| C8 | C1 | C2 | 90.0° | 126.2° |
| C8 | C9 | N2 | 90.0° | 107.0° |
| C8 | C9 | C10 | 90.0° | 118.2° |
| C9 | C8 | C13 | 90.0° | 119.0° |
| N2 | C9 | C10 | 90.0° | 134.8° |
| C9 | C10 | C11 | 90.0° | 118.9° |
| C9 | C10 | H6 | 90.0° | 120.6° |
| C10 | C11 | N3 | 90.0° | 121.6° |
| C11 | C10 | H6 | 90.0° | 120.5° |
| C10 | C11 | H7 | 90.0° | 119.2° |
| C11 | N3 | C13 | 90.0° | 122.3° |
| N3 | C11 | H7 | 90.0° | 119.2° |
| N3 | C13 | C8 | 90.0° | 120.0° |
| N3 | C13 | H8 | 90.0° | 120.0° |
| C8 | C13 | H8 | 90.0° | 120.0° |
| C1 | C2 | N4 | 90.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | C4 | C6 | 14.1° | 43.6° |
| O1 | C3 | C4 | N2 | 175.1° | 180.0° |
| O1 | C3 | C4 | C5 | 51.5° | 25.0° |
| O1 | C3 | C4 | H1 | 164.9° | 170.7° |
| O1 | C3 | N2 | N1 | 13.1° | 180.0° |
| O1 | C3 | N2 | C9 | 13.1° | 0.2° |
| C4 | C6 | C5 | H4 | 109.9° | 107.5° |
| C4 | C6 | C5 | H5 | 109.9° | 107.5° |
| C6 | C4 | C3 | C5 | 65.5° | 68.6° |
| C6 | C4 | C3 | H1 | 150.8° | 145.7° |
| C6 | C4 | C5 | H1 | 107.7° | 107.4° |
| C6 | C4 | C3 | N2 | 170.8° | 136.3° |
| C4 | C6 | C5 | H2 | 109.4° | 107.5° |
| C4 | C6 | C5 | H3 | 109.4° | 107.5° |
| C4 | C6 | H4 | H5 | 143.9° | 145.7° |
| C6 | C5 | H2 | H3 | 144.8° | 145.8° |
| C5 | C6 | H4 | H5 | 143.8° | 145.7° |
| C3 | C4 | C5 | H1 | 143.9° | 145.1° |
| C3 | C4 | C5 | H2 | 0.9° | 145.0° |
| C3 | C4 | C5 | H3 | 142.2° | 0.1° |
| C3 | C4 | C6 | H4 | 7.4° | 0.0° |
| C3 | C4 | C6 | H5 | 147.6° | 145.0° |
| C4 | C3 | N2 | N1 | 162.4° | 0.0° |
| C4 | C3 | N2 | C9 | 162.4° | 179.7° |
| C5 | C4 | C3 | N2 | 123.7° | 155.1° |
| C4 | C5 | H2 | H3 | 144.9° | 145.6° |
| N2 | C3 | C4 | H1 | 20.0° | 9.3° |
| C3 | N2 | N1 | C9 | 90.0° | 179.8° |
| C3 | N2 | N1 | C1 | 90.0° | 179.9° |
| C3 | N2 | C9 | C8 | 90.0° | 179.8° |
| C3 | N2 | C9 | C10 | 90.0° | 0.3° |
| H1 | C4 | C5 | H2 | 143.0° | 0.1° |
| H1 | C4 | C5 | H3 | 1.7° | 145.0° |
| H1 | C4 | C6 | H4 | 143.4° | 145.0° |
| H1 | C4 | C6 | H5 | 3.2° | 0.0° |
| H2 | C5 | C6 | H4 | 0.5° | 145.1° |
| H2 | C5 | C6 | H5 | 140.6° | 0.0° |
| H3 | C5 | C6 | H4 | 140.7° | 0.0° |
| H3 | C5 | C6 | H5 | 0.5° | 145.1° |
| N2 | N1 | C1 | C8 | 90.0° | 0.0° |
| N1 | N2 | C9 | C8 | 90.0° | 0.4° |
| N1 | N2 | C9 | C10 | 90.0° | 179.9° |
| N2 | N1 | C1 | C2 | 90.0° | 180.0° |
| N1 | C1 | C8 | C2 | 90.0° | 180.0° |
| N1 | C1 | C8 | C9 | 90.0° | 0.2° |
| C1 | N1 | N2 | C9 | 90.0° | 0.3° |
| N1 | C1 | C8 | C13 | 90.0° | 179.9° |
| N1 | C1 | C2 | N4 | 90.0° | 78.7° |
| C1 | C8 | C9 | C13 | 90.0° | 179.8° |
| C1 | C8 | C9 | N2 | 90.0° | 0.4° |
| C1 | C8 | C9 | C10 | 90.0° | 180.0° |
| C1 | C8 | C13 | N3 | 90.0° | 179.9° |
| C8 | C1 | C2 | N4 | 90.0° | 101.2° |
| C1 | C8 | C13 | H8 | 90.0° | 0.3° |
| C8 | C9 | N2 | C10 | 90.0° | 179.5° |
| C8 | C9 | C10 | C11 | 90.0° | 0.0° |
| C9 | C8 | C13 | N3 | 90.0° | 0.4° |
| C9 | C8 | C1 | C2 | 90.0° | 179.7° |
| C8 | C9 | C10 | H6 | 90.0° | 180.0° |
| C9 | C8 | C13 | H8 | 90.0° | 180.0° |
| N2 | C9 | C10 | C11 | 90.0° | 179.5° |
| N2 | C9 | C8 | C13 | 90.0° | 179.8° |
| N2 | C9 | C10 | H6 | 90.0° | 0.6° |
| C9 | C10 | C11 | H6 | 90.0° | 180.0° |
| C9 | C10 | C11 | N3 | 90.0° | 0.0° |
| C10 | C9 | C8 | C13 | 90.0° | 0.3° |
| C9 | C10 | C11 | H7 | 90.0° | 180.0° |
| C10 | C11 | N3 | H7 | 90.0° | 180.0° |
| C10 | C11 | N3 | C13 | 90.0° | 0.2° |
| C11 | N3 | C13 | C8 | 90.0° | 0.4° |
| N3 | C11 | C10 | H6 | 90.0° | 180.0° |
| C11 | N3 | C13 | H8 | 90.0° | 180.0° |
| N3 | C13 | C8 | H8 | 90.0° | 179.6° |
| C13 | N3 | C11 | H7 | 90.0° | 179.8° |
| C13 | C8 | C1 | C2 | 90.0° | 0.0° |
| H6 | C10 | C11 | H7 | 90.0° | 0.1° |
