T91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | N2 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | N | sing | 1.46Å | 83.03Å | |
| N | C4 | sing | 1.35Å | 0.00Å | |
| C4 | C1 | sing | 1.51Å | 0.00Å | |
| C1 | C | sing | 1.53Å | 0.00Å | |
| C1 | C3 | sing | 1.53Å | 0.00Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C4 | O | doub | 1.21Å | 0.00Å | |
| N | H4 | sing | 0.97Å | 0.00Å | |
| C | H11 | sing | 1.09Å | 0.00Å | |
| C | H12 | sing | 1.09Å | 0.00Å | |
| C | H13 | sing | 1.09Å | 0.00Å | |
| C3 | H14 | sing | 1.09Å | 0.00Å | |
| C3 | H15 | sing | 1.09Å | 0.00Å | |
| C3 | H16 | sing | 1.09Å | 0.00Å | |
| C2 | H17 | sing | 1.09Å | 0.00Å | |
| C2 | H18 | sing | 1.09Å | 0.00Å | |
| C2 | H19 | sing | 1.09Å | 0.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.0° | 119.7° |
| C12 | C11 | C10 | 121.7° | 120.4° |
| C12 | C11 | H8 | 119.2° | 119.8° |
| C11 | C12 | H9 | 120.5° | 120.1° |
| C12 | C13 | N2 | 134.5° | 134.1° |
| C12 | C13 | C8 | 119.9° | 119.9° |
| C13 | C12 | H9 | 120.5° | 120.2° |
| C11 | C10 | C9 | 120.1° | 120.7° |
| C11 | C10 | H7 | 119.9° | 119.7° |
| C10 | C11 | H8 | 119.2° | 119.8° |
| N2 | C13 | C8 | 105.4° | 106.0° |
| C13 | N2 | C7 | 105.3° | 107.3° |
| C13 | N2 | H1 | 127.3° | 126.3° |
| C13 | C8 | C9 | 122.1° | 119.4° |
| C13 | C8 | N1 | 108.2° | 106.9° |
| N2 | C7 | N1 | 113.0° | 110.1° |
| N2 | C7 | C6 | 124.0° | 124.9° |
| C7 | N2 | H1 | 127.3° | 126.4° |
| C10 | C9 | C8 | 117.1° | 119.9° |
| C9 | C10 | H7 | 120.0° | 119.6° |
| C10 | C9 | H10 | 121.4° | 120.1° |
| C9 | C8 | N1 | 129.3° | 133.6° |
| C8 | C9 | H10 | 121.4° | 120.0° |
| C8 | N1 | C7 | 107.9° | 109.6° |
| N1 | C7 | C6 | 122.7° | 124.9° |
| C7 | C6 | C5 | 114.8° | 109.5° |
| C7 | C6 | H5 | 108.1° | 109.5° |
| C7 | C6 | H6 | 108.1° | 109.5° |
| C6 | C5 | H2 | 114.3° | 109.5° |
| C6 | C5 | H3 | 114.3° | 109.4° |
| C5 | C6 | H5 | 108.1° | 109.4° |
| C5 | C6 | H6 | 108.1° | 109.5° |
| C6 | C5 | N | 88.9° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | N | 114.3° | 109.5° |
| H3 | C5 | N | 114.3° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| C5 | N | C4 | 90.0° | 120.0° |
| C5 | N | H4 | 90.0° | 120.0° |
| N | C4 | C1 | 90.0° | 120.0° |
| N | C4 | O | 90.0° | 120.0° |
| C4 | N | H4 | 90.0° | 120.0° |
| C4 | C1 | C | 90.0° | 109.5° |
| C4 | C1 | C3 | 90.0° | 109.4° |
| C4 | C1 | C2 | 90.0° | 109.4° |
| C1 | C4 | O | 90.0° | 120.0° |
| C | C1 | C3 | 90.0° | 109.5° |
| C | C1 | C2 | 90.0° | 109.5° |
| C1 | C | H11 | 90.0° | 109.5° |
| C1 | C | H12 | 90.0° | 109.5° |
| C1 | C | H13 | 90.0° | 109.4° |
| C3 | C1 | C2 | 90.0° | 109.5° |
| C1 | C3 | H14 | 90.0° | 109.5° |
| C1 | C3 | H15 | 90.0° | 109.5° |
| C1 | C3 | H16 | 90.0° | 109.5° |
| C1 | C2 | H17 | 90.0° | 109.5° |
| C1 | C2 | H18 | 90.0° | 109.5° |
| C1 | C2 | H19 | 90.0° | 109.5° |
| H11 | C | H12 | 90.0° | 109.5° |
| H11 | C | H13 | 90.0° | 109.5° |
| H12 | C | H13 | 90.0° | 109.5° |
| H14 | C3 | H15 | 90.0° | 109.4° |
| H14 | C3 | H16 | 90.0° | 109.5° |
| H15 | C3 | H16 | 90.0° | 109.5° |
| H17 | C2 | H18 | 90.0° | 109.5° |
| H17 | C2 | H19 | 90.0° | 109.5° |
| H18 | C2 | H19 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | N2 | 170.8° | 180.0° |
| C11 | C12 | C13 | C8 | 1.8° | 0.0° |
| C12 | C11 | C10 | C9 | 3.6° | 0.1° |
| C12 | C11 | C10 | H7 | 176.4° | 179.9° |
| C13 | C12 | C11 | C10 | 1.7° | 0.1° |
| C12 | C13 | N2 | C8 | 173.4° | 180.0° |
| C12 | C13 | N2 | C7 | 174.1° | 180.0° |
| C12 | C13 | C8 | C9 | 3.5° | 0.1° |
| C12 | C13 | C8 | N1 | 177.5° | 180.0° |
| C13 | C12 | C11 | H8 | 178.4° | 180.0° |
| C12 | C13 | N2 | H1 | 5.8° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.9° | 0.0° |
| C10 | C11 | C12 | H9 | 178.3° | 180.0° |
| C11 | C10 | C9 | H10 | 178.1° | 179.9° |
| C13 | N2 | C7 | H1 | 180.0° | 180.0° |
| N2 | C13 | C8 | C9 | 171.0° | 179.9° |
| N2 | C13 | C8 | N1 | 2.9° | 0.0° |
| C13 | N2 | C7 | N1 | 1.9° | 0.0° |
| C13 | N2 | C7 | C6 | 172.4° | 180.0° |
| N2 | C13 | C12 | H9 | 9.2° | 0.0° |
| C8 | C13 | N2 | C7 | 0.7° | 0.0° |
| C13 | C8 | C9 | C10 | 1.6° | 0.1° |
| C13 | C8 | C9 | N1 | 172.5° | 179.9° |
| C13 | C8 | N1 | C7 | 4.1° | 0.0° |
| C8 | C13 | C12 | H9 | 178.2° | 180.0° |
| C13 | C8 | C9 | H10 | 178.4° | 180.0° |
| C8 | C13 | N2 | H1 | 179.2° | 180.0° |
| N2 | C7 | N1 | C8 | 3.8° | 0.0° |
| N2 | C7 | N1 | C6 | 174.3° | 180.0° |
| N2 | C7 | C6 | C5 | 58.0° | 125.0° |
| N2 | C7 | C6 | H5 | 178.8° | 5.0° |
| N2 | C7 | C6 | H6 | 62.8° | 115.0° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | N1 | 174.1° | 180.0° |
| C9 | C10 | C11 | H8 | 176.4° | 180.0° |
| C9 | C8 | N1 | C7 | 169.2° | 179.9° |
| C8 | C9 | C10 | H7 | 178.1° | 179.9° |
| C8 | N1 | C7 | C6 | 170.5° | 180.0° |
| N1 | C8 | C9 | H10 | 5.9° | 0.1° |
| N1 | C7 | C6 | C5 | 115.7° | 55.0° |
| N1 | C7 | C6 | H5 | 5.1° | 175.0° |
| N1 | C7 | C6 | H6 | 123.5° | 65.1° |
| N1 | C7 | N2 | H1 | 178.2° | 180.0° |
| C7 | C6 | C5 | H5 | 120.8° | 120.0° |
| C7 | C6 | C5 | H6 | 120.8° | 120.0° |
| C7 | C6 | C5 | H2 | 101.6° | 59.9° |
| C7 | C6 | C5 | H3 | 131.0° | 60.0° |
| C7 | C6 | H5 | H6 | 117.6° | 120.0° |
| C7 | C6 | C5 | N | 14.7° | 180.0° |
| C6 | C7 | N2 | H1 | 7.6° | 0.0° |
| C6 | C5 | H2 | H3 | 129.8° | 119.9° |
| C6 | C5 | H2 | N | 100.5° | 120.1° |
| C6 | C5 | H3 | N | 100.5° | 120.0° |
| C5 | C6 | H5 | H6 | 117.6° | 120.0° |
| C6 | C5 | N | C4 | 90.0° | 180.0° |
| C6 | C5 | N | H4 | 90.0° | 0.1° |
| H2 | C5 | H3 | N | 129.7° | 120.1° |
| H2 | C5 | C6 | H5 | 19.2° | 60.1° |
| H2 | C5 | C6 | H6 | 137.6° | 180.0° |
| H2 | C5 | N | C4 | 90.0° | 60.0° |
| H2 | C5 | N | H4 | 90.0° | 120.0° |
| H3 | C5 | C6 | H5 | 108.2° | 180.0° |
| H3 | C5 | C6 | H6 | 10.3° | 60.1° |
| H3 | C5 | N | C4 | 90.0° | 60.0° |
| H3 | C5 | N | H4 | 90.0° | 120.0° |
| H5 | C6 | C5 | N | 135.5° | 60.0° |
| H6 | C6 | C5 | N | 106.1° | 59.9° |
| H7 | C10 | C11 | H8 | 3.6° | 0.1° |
| H7 | C10 | C9 | H10 | 1.9° | 0.0° |
| H8 | C11 | C12 | H9 | 1.6° | 0.0° |
| C5 | N | C4 | H4 | 90.0° | 180.0° |
| C5 | N | C4 | C1 | 90.0° | 180.0° |
| C5 | N | C4 | O | 90.0° | 0.0° |
| N | C4 | C1 | O | 90.0° | 180.0° |
| N | C4 | C1 | C | 90.0° | 180.0° |
| N | C4 | C1 | C3 | 90.0° | 60.0° |
| N | C4 | C1 | C2 | 90.0° | 60.0° |
| C4 | C1 | C | C3 | 90.0° | 120.0° |
| C4 | C1 | C | C2 | 90.0° | 120.0° |
| C4 | C1 | C3 | C2 | 90.0° | 120.0° |
| C1 | C4 | N | H4 | 90.0° | 0.0° |
| C4 | C1 | C | H11 | 90.0° | 60.0° |
| C4 | C1 | C | H12 | 90.0° | 180.0° |
| C4 | C1 | C | H13 | 90.0° | 60.0° |
| C4 | C1 | C3 | H14 | 90.0° | 60.0° |
| C4 | C1 | C3 | H15 | 90.0° | 180.0° |
| C4 | C1 | C3 | H16 | 90.0° | 60.0° |
| C4 | C1 | C2 | H17 | 90.0° | 60.0° |
| C4 | C1 | C2 | H18 | 90.0° | 180.0° |
| C4 | C1 | C2 | H19 | 90.0° | 60.0° |
| C | C1 | C3 | C2 | 90.0° | 120.0° |
| C | C1 | C4 | O | 90.0° | 0.0° |
| C1 | C | H11 | H12 | 90.0° | 120.0° |
| C1 | C | H11 | H13 | 90.0° | 120.0° |
| C1 | C | H12 | H13 | 90.0° | 120.0° |
| C | C1 | C3 | H14 | 90.0° | 180.0° |
| C | C1 | C3 | H15 | 90.0° | 60.0° |
| C | C1 | C3 | H16 | 90.0° | 60.0° |
| C | C1 | C2 | H17 | 90.0° | 60.0° |
| C | C1 | C2 | H18 | 90.0° | 60.0° |
| C | C1 | C2 | H19 | 90.0° | 180.0° |
| C3 | C1 | C4 | O | 90.0° | 120.0° |
| C3 | C1 | C | H11 | 90.0° | 60.0° |
| C3 | C1 | C | H12 | 90.0° | 60.0° |
| C3 | C1 | C | H13 | 90.0° | 179.9° |
| C1 | C3 | H14 | H15 | 90.0° | 120.0° |
| C1 | C3 | H14 | H16 | 90.0° | 120.0° |
| C1 | C3 | H15 | H16 | 90.0° | 120.0° |
| C3 | C1 | C2 | H17 | 90.0° | 180.0° |
| C3 | C1 | C2 | H18 | 90.0° | 60.0° |
| C3 | C1 | C2 | H19 | 90.0° | 60.0° |
| C2 | C1 | C4 | O | 90.0° | 120.0° |
| C2 | C1 | C | H11 | 90.0° | 180.0° |
| C2 | C1 | C | H12 | 90.0° | 60.0° |
| C2 | C1 | C | H13 | 90.0° | 60.0° |
| C2 | C1 | C3 | H14 | 90.0° | 60.0° |
| C2 | C1 | C3 | H15 | 90.0° | 60.0° |
| C2 | C1 | C3 | H16 | 90.0° | 180.0° |
| C1 | C2 | H17 | H18 | 90.0° | 120.0° |
| C1 | C2 | H17 | H19 | 90.0° | 120.0° |
| C1 | C2 | H18 | H19 | 90.0° | 120.0° |
| O | C4 | N | H4 | 90.0° | 180.0° |
| H11 | C | H12 | H13 | 90.0° | 120.0° |
| H14 | C3 | H15 | H16 | 90.0° | 120.0° |
| H17 | C2 | H18 | H19 | 90.0° | 120.0° |
