BTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | N | sing | 1.42Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C7 | sing | 1.44Å | 1.52Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.55Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| N | O | sing | 1.26Å | 1.23Å | |
| N | O1 | doub | 1.25Å | 1.22Å | |
| C7 | N1 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | N2 | doub | 1.34Å | 1.28Å | Aromatic |
| N1 | C8 | doub | 1.29Å | 1.24Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C8 | O15 | sing | 1.34Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | O14 | sing | 1.36Å | 1.21Å | |
| O14 | H14 | sing | 0.98Å | 0.95Å | |
| O15 | N2 | sing | 1.40Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | H6 | 119.5° | 119.2° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.2° | 119.3° |
| C3 | C2 | H2 | 120.1° | 120.8° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | N | 122.6° | 119.9° |
| C4 | C3 | N | 115.3° | 120.1° |
| C3 | C4 | C5 | 121.3° | 120.1° |
| C3 | C4 | H4 | 119.4° | 119.8° |
| C3 | N | O | 115.5° | 119.0° |
| C3 | N | O1 | 117.6° | 119.0° |
| C5 | C4 | H4 | 119.4° | 120.1° |
| C4 | C5 | C7 | 115.3° | 120.1° |
| C4 | C5 | C6 | 115.9° | 119.9° |
| C7 | C5 | C6 | 127.3° | 120.0° |
| C5 | C7 | N1 | 124.9° | 121.6° |
| C5 | C7 | N2 | 126.8° | 122.6° |
| C5 | C6 | H6 | 119.5° | 120.8° |
| O | N | O1 | 126.9° | 122.0° |
| N1 | C7 | N2 | 108.3° | 115.8° |
| C7 | N1 | C8 | 110.1° | 100.1° |
| C7 | N2 | O15 | 105.5° | 102.7° |
| N1 | C8 | C9 | 125.6° | 128.0° |
| N1 | C8 | O15 | 107.5° | 116.9° |
| C9 | C8 | O15 | 125.9° | 115.1° |
| C8 | C9 | C10 | 118.6° | 114.5° |
| C8 | C9 | H91 | 106.5° | 108.0° |
| C8 | C9 | H92 | 104.4° | 110.0° |
| C8 | O15 | N2 | 108.5° | 104.6° |
| C10 | C9 | H91 | 106.5° | 108.8° |
| C10 | C9 | H92 | 104.4° | 109.8° |
| C9 | C10 | C11 | 104.7° | 113.9° |
| C9 | C10 | H101 | 111.1° | 107.0° |
| C9 | C10 | H102 | 112.1° | 110.5° |
| H91 | C9 | H92 | 116.9° | 105.3° |
| C11 | C10 | H101 | 111.1° | 107.5° |
| C11 | C10 | H102 | 112.1° | 111.0° |
| C10 | C11 | C12 | 114.8° | 113.7° |
| C10 | C11 | H111 | 107.8° | 109.7° |
| C10 | C11 | H112 | 106.5° | 109.0° |
| H101 | C10 | H102 | 105.9° | 106.4° |
| C12 | C11 | H111 | 107.7° | 109.8° |
| C12 | C11 | H112 | 106.5° | 106.4° |
| C11 | C12 | O13 | 119.0° | 125.4° |
| C11 | C12 | O14 | 121.8° | 111.7° |
| H111 | C11 | H112 | 113.7° | 108.1° |
| O13 | C12 | O14 | 119.2° | 122.9° |
| C12 | O14 | H14 | 109.5° | 115.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 1.4° | 0.1° |
| C6 | C1 | C2 | H2 | 178.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.5° | 0.0° |
| C1 | C6 | C5 | C7 | 168.0° | 179.9° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.1° |
| C1 | C2 | C3 | N | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | H6 | 178.0° | 179.9° |
| H1 | C1 | C2 | C3 | 178.7° | 179.9° |
| H1 | C1 | C2 | H2 | 1.3° | 0.2° |
| H1 | C1 | C6 | C5 | 178.1° | 179.9° |
| H1 | C1 | C6 | H6 | 1.9° | 0.0° |
| C2 | C3 | C4 | N | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.1° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| C2 | C3 | N | O | 179.9° | 0.1° |
| C2 | C3 | N | O1 | 0.1° | 180.0° |
| H2 | C2 | C3 | C4 | 178.6° | 180.0° |
| H2 | C2 | C3 | N | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 169.7° | 179.9° |
| C3 | C4 | C5 | C6 | 2.5° | 0.0° |
| C4 | C3 | N | O | 0.6° | 180.0° |
| C4 | C3 | N | O1 | 179.4° | 0.0° |
| N | C3 | C4 | C5 | 178.6° | 180.0° |
| N | C3 | C4 | H4 | 1.4° | 0.1° |
| C3 | N | O | O1 | 180.0° | 179.9° |
| C4 | C5 | C7 | C6 | 165.6° | 179.8° |
| C4 | C5 | C6 | H6 | 177.5° | 180.0° |
| C4 | C5 | C7 | N1 | 162.6° | 0.2° |
| C4 | C5 | C7 | N2 | 20.0° | 180.0° |
| H4 | C4 | C5 | C7 | 10.3° | 0.1° |
| H4 | C4 | C5 | C6 | 177.5° | 179.9° |
| C7 | C5 | C6 | H6 | 12.0° | 0.2° |
| C5 | C7 | N1 | N2 | 177.7° | 179.9° |
| C5 | C7 | N1 | C8 | 177.7° | 180.0° |
| C5 | C7 | N2 | O15 | 177.7° | 180.0° |
| C6 | C5 | C7 | N1 | 2.9° | 180.0° |
| C6 | C5 | C7 | N2 | 174.4° | 0.1° |
| C7 | N1 | C8 | C9 | 169.0° | 180.0° |
| C7 | N1 | C8 | O15 | 0.0° | 0.0° |
| N1 | C7 | N2 | O15 | 0.0° | 0.1° |
| N2 | C7 | N1 | C8 | 0.0° | 0.1° |
| C7 | N2 | O15 | C8 | 0.1° | 0.1° |
| N1 | C8 | C9 | O15 | 167.1° | 180.0° |
| N1 | C8 | C9 | C10 | 33.5° | 90.0° |
| N1 | C8 | C9 | H91 | 86.5° | 31.3° |
| N1 | C8 | C9 | H92 | 149.2° | 145.8° |
| N1 | C8 | O15 | N2 | 0.1° | 0.0° |
| C8 | C9 | C10 | H91 | 120.0° | 120.9° |
| C8 | C9 | C10 | H92 | 115.7° | 124.3° |
| C8 | C9 | H91 | H92 | 116.2° | 117.6° |
| C8 | C9 | C10 | C11 | 75.1° | 58.6° |
| C8 | C9 | C10 | H101 | 44.9° | 60.0° |
| C8 | C9 | C10 | H102 | 163.1° | 175.5° |
| C9 | C8 | O15 | N2 | 168.9° | 180.0° |
| O15 | C8 | C9 | C10 | 159.4° | 90.0° |
| O15 | C8 | C9 | H91 | 80.6° | 148.7° |
| O15 | C8 | C9 | H92 | 43.8° | 34.2° |
| C10 | C9 | H91 | H92 | 116.3° | 117.6° |
| C9 | C10 | C11 | H101 | 120.0° | 118.4° |
| C9 | C10 | C11 | H102 | 121.8° | 125.6° |
| C9 | C10 | H101 | H102 | 121.9° | 118.2° |
| C9 | C10 | C11 | C12 | 158.1° | 61.6° |
| C9 | C10 | C11 | H111 | 81.9° | 61.7° |
| C9 | C10 | C11 | H112 | 40.5° | 179.9° |
| H91 | C9 | C10 | C11 | 164.9° | 62.3° |
| H91 | C9 | C10 | H101 | 75.2° | 179.1° |
| H91 | C9 | C10 | H102 | 43.1° | 63.6° |
| H92 | C9 | C10 | C11 | 40.5° | 177.0° |
| H92 | C9 | C10 | H101 | 160.5° | 64.3° |
| H92 | C9 | C10 | H102 | 81.3° | 51.2° |
| C11 | C10 | H101 | H102 | 121.9° | 119.0° |
| C10 | C11 | C12 | H111 | 120.0° | 123.3° |
| C10 | C11 | C12 | H112 | 117.6° | 120.0° |
| C10 | C11 | H111 | H112 | 117.9° | 118.7° |
| C10 | C11 | C12 | O13 | 135.9° | 26.8° |
| C10 | C11 | C12 | O14 | 44.0° | 155.3° |
| H101 | C10 | C11 | C12 | 38.1° | 180.0° |
| H101 | C10 | C11 | H111 | 158.1° | 56.6° |
| H101 | C10 | C11 | H112 | 79.5° | 61.5° |
| H102 | C10 | C11 | C12 | 80.1° | 63.9° |
| H102 | C10 | C11 | H111 | 39.9° | 172.7° |
| H102 | C10 | C11 | H112 | 162.2° | 54.6° |
| C12 | C11 | H111 | H112 | 117.8° | 115.6° |
| C11 | C12 | O13 | O14 | 179.9° | 177.7° |
| C11 | C12 | O14 | H14 | 179.9° | 178.0° |
| H111 | C11 | C12 | O13 | 15.8° | 150.0° |
| H111 | C11 | C12 | O14 | 164.1° | 32.0° |
| H112 | C11 | C12 | O13 | 106.5° | 93.3° |
| H112 | C11 | C12 | O14 | 73.6° | 84.7° |
| O13 | C12 | O14 | H14 | 0.0° | 0.0° |
