9VT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| N18 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | N17 | sing | 1.40Å | 1.37Å | Aromatic |
| N12 | N11 | sing | 1.26Å | 1.39Å | Aromatic |
| N12 | C13 | doub | 1.29Å | 1.28Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | N17 | sing | 1.46Å | 1.45Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| N17 | C26 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | S31 | sing | 1.76Å | 1.74Å | Aromatic |
| C24 | C26 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | N08 | sing | 1.39Å | 1.34Å | |
| C10 | S31 | sing | 1.77Å | 1.73Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| N08 | C05 | sing | 1.47Å | 1.49Å | |
| C05 | C01 | sing | 1.53Å | 1.51Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H06 | sing | 1.09Å | 1.10Å | |
| C05 | H07 | sing | 1.09Å | 1.10Å | |
| N08 | H09 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N18 | 120.4° | 125.9° |
| C20 | C19 | C24 | 128.6° | 125.9° |
| C19 | C20 | H21 | 109.5° | 109.5° |
| C19 | C20 | H22 | 109.4° | 109.4° |
| C19 | C20 | H23 | 109.5° | 109.5° |
| C19 | N18 | N17 | 104.8° | 108.2° |
| N18 | C19 | C24 | 111.0° | 108.2° |
| N18 | N17 | C14 | 119.0° | 126.0° |
| N18 | N17 | C26 | 111.9° | 107.9° |
| N11 | N12 | C13 | 113.4° | 118.0° |
| N12 | N11 | C10 | 111.8° | 117.7° |
| N12 | C13 | C14 | 122.4° | 126.1° |
| N12 | C13 | S31 | 113.8° | 107.9° |
| C19 | C24 | C26 | 106.3° | 107.9° |
| C19 | C24 | H25 | 126.8° | 126.0° |
| N11 | C10 | N08 | 123.5° | 126.2° |
| N11 | C10 | S31 | 114.2° | 107.6° |
| N17 | C14 | C13 | 112.4° | 109.5° |
| C14 | N17 | C26 | 129.1° | 126.1° |
| N17 | C14 | H16 | 108.7° | 109.4° |
| N17 | C14 | H15 | 108.7° | 109.5° |
| C14 | C13 | S31 | 123.6° | 126.1° |
| C13 | C14 | H16 | 108.7° | 109.5° |
| C13 | C14 | H15 | 108.8° | 109.5° |
| N17 | C26 | C24 | 105.9° | 107.8° |
| N17 | C26 | C27 | 123.6° | 126.1° |
| C13 | S31 | C10 | 86.7° | 88.9° |
| C24 | C26 | C27 | 130.5° | 126.2° |
| C26 | C24 | H25 | 126.9° | 126.1° |
| N08 | C10 | S31 | 122.3° | 126.2° |
| C10 | N08 | C05 | 122.5° | 120.0° |
| C10 | N08 | H09 | 106.1° | 120.0° |
| C26 | C27 | H29 | 109.5° | 109.5° |
| C26 | C27 | H30 | 109.5° | 109.5° |
| C26 | C27 | H28 | 109.5° | 109.4° |
| N08 | C05 | C01 | 111.5° | 109.5° |
| N08 | C05 | H06 | 109.0° | 109.5° |
| N08 | C05 | H07 | 109.0° | 109.5° |
| C05 | N08 | H09 | 106.1° | 120.0° |
| C05 | C01 | H02 | 109.5° | 109.5° |
| C05 | C01 | H03 | 109.4° | 109.5° |
| C05 | C01 | H04 | 109.5° | 109.5° |
| C01 | C05 | H06 | 109.0° | 109.5° |
| C01 | C05 | H07 | 109.0° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H21 | C20 | H23 | 109.4° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H02 | C01 | H04 | 109.4° | 109.4° |
| H03 | C01 | H04 | 109.5° | 109.5° |
| H06 | C05 | H07 | 109.4° | 109.4° |
| H16 | C14 | H15 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| H29 | C27 | H28 | 109.4° | 109.5° |
| H30 | C27 | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N18 | C24 | 179.6° | 179.6° |
| C20 | C19 | N18 | N17 | 179.8° | 180.0° |
| C20 | C19 | C24 | C26 | 180.0° | 180.0° |
| C19 | C20 | H21 | H22 | 120.0° | 120.0° |
| C19 | C20 | H21 | H23 | 120.0° | 120.0° |
| C19 | C20 | H22 | H23 | 120.0° | 120.0° |
| C20 | C19 | C24 | H25 | 0.0° | 0.3° |
| C19 | N18 | N17 | C14 | 179.4° | 179.7° |
| C19 | N18 | N17 | C26 | 0.0° | 0.3° |
| N18 | C19 | C24 | C26 | 0.4° | 0.4° |
| N18 | C19 | C20 | H21 | 0.0° | 90.0° |
| N18 | C19 | C20 | H22 | 120.0° | 150.0° |
| N18 | C19 | C20 | H23 | 120.0° | 30.0° |
| N18 | C19 | C24 | H25 | 179.6° | 179.8° |
| N17 | N18 | C19 | C24 | 0.3° | 0.4° |
| N18 | N17 | C14 | C26 | 179.3° | 180.0° |
| N18 | N17 | C14 | C13 | 98.2° | 90.0° |
| N18 | N17 | C26 | C24 | 0.3° | 0.0° |
| N18 | N17 | C26 | C27 | 179.6° | 180.0° |
| N18 | N17 | C14 | H16 | 141.3° | 150.0° |
| N18 | N17 | C14 | H15 | 22.2° | 30.0° |
| N11 | N12 | C13 | C14 | 175.9° | 180.0° |
| N11 | N12 | C13 | S31 | 1.4° | 0.1° |
| N12 | N11 | C10 | N08 | 179.0° | 179.9° |
| N12 | N11 | C10 | S31 | 0.3° | 0.2° |
| C13 | N12 | N11 | C10 | 1.1° | 0.0° |
| N12 | C13 | C14 | N17 | 108.3° | 90.0° |
| N12 | C13 | C14 | S31 | 174.0° | 179.9° |
| N12 | C13 | S31 | C10 | 1.0° | 0.2° |
| N12 | C13 | C14 | H16 | 131.2° | 150.0° |
| N12 | C13 | C14 | H15 | 12.1° | 30.0° |
| C19 | C24 | C26 | N17 | 0.4° | 0.3° |
| C19 | C24 | C26 | H25 | 180.0° | 179.7° |
| C19 | C24 | C26 | C27 | 179.4° | 179.7° |
| C24 | C19 | C20 | H21 | 179.5° | 90.5° |
| C24 | C19 | C20 | H22 | 60.5° | 29.5° |
| C24 | C19 | C20 | H23 | 59.5° | 149.4° |
| N11 | C10 | S31 | C13 | 0.3° | 0.2° |
| N11 | C10 | N08 | S31 | 179.2° | 179.7° |
| N11 | C10 | N08 | C05 | 171.1° | 0.3° |
| N11 | C10 | N08 | H09 | 67.1° | 179.7° |
| N17 | C14 | C13 | H16 | 120.5° | 120.0° |
| N17 | C14 | C13 | H15 | 120.4° | 120.0° |
| N17 | C14 | C13 | S31 | 77.7° | 89.9° |
| C14 | N17 | C26 | C24 | 179.6° | 180.0° |
| C14 | N17 | C26 | C27 | 0.2° | 0.0° |
| N17 | C14 | H16 | H15 | 118.6° | 120.0° |
| C13 | C14 | N17 | C26 | 82.5° | 90.0° |
| C14 | C13 | S31 | C10 | 175.4° | 179.9° |
| C13 | C14 | H16 | H15 | 118.7° | 120.0° |
| N17 | C26 | C24 | C27 | 179.8° | 180.0° |
| N17 | C26 | C24 | H25 | 179.6° | 180.0° |
| C26 | N17 | C14 | H16 | 38.0° | 30.0° |
| C26 | N17 | C14 | H15 | 157.1° | 150.0° |
| N17 | C26 | C27 | H29 | 90.1° | 90.0° |
| N17 | C26 | C27 | H30 | 149.9° | 30.0° |
| N17 | C26 | C27 | H28 | 29.9° | 150.0° |
| C13 | S31 | C10 | N08 | 179.6° | 180.0° |
| S31 | C13 | C14 | H16 | 42.7° | 30.1° |
| S31 | C13 | C14 | H15 | 161.8° | 150.1° |
| C24 | C26 | C27 | H29 | 90.1° | 90.0° |
| C24 | C26 | C27 | H30 | 29.9° | 150.0° |
| C24 | C26 | C27 | H28 | 149.9° | 30.0° |
| C10 | N08 | C05 | H09 | 121.8° | 180.0° |
| C10 | N08 | C05 | C01 | 176.0° | 180.0° |
| C10 | N08 | C05 | H06 | 55.7° | 60.0° |
| C10 | N08 | C05 | H07 | 63.7° | 60.0° |
| S31 | C10 | N08 | C05 | 9.7° | 180.0° |
| S31 | C10 | N08 | H09 | 112.1° | 0.0° |
| C27 | C26 | C24 | H25 | 0.6° | 0.0° |
| C26 | C27 | H29 | H30 | 120.0° | 120.0° |
| C26 | C27 | H29 | H28 | 120.0° | 119.9° |
| C26 | C27 | H30 | H28 | 120.0° | 120.0° |
| N08 | C05 | C01 | H06 | 120.3° | 120.0° |
| N08 | C05 | C01 | H07 | 120.3° | 120.0° |
| N08 | C05 | C01 | H02 | 180.0° | 60.0° |
| N08 | C05 | C01 | H03 | 60.0° | 60.0° |
| N08 | C05 | C01 | H04 | 60.0° | 180.0° |
| N08 | C05 | H06 | H07 | 119.1° | 120.0° |
| C05 | C01 | H02 | H03 | 120.0° | 120.0° |
| C05 | C01 | H02 | H04 | 120.0° | 120.0° |
| C05 | C01 | H03 | H04 | 120.0° | 120.0° |
| C01 | C05 | H06 | H07 | 119.1° | 120.0° |
| C01 | C05 | N08 | H09 | 62.1° | 0.0° |
| H21 | C20 | H22 | H23 | 120.0° | 120.0° |
| H02 | C01 | H03 | H04 | 119.9° | 120.0° |
| H02 | C01 | C05 | H06 | 59.6° | 60.0° |
| H02 | C01 | C05 | H07 | 59.7° | 180.0° |
| H03 | C01 | C05 | H06 | 179.6° | 180.0° |
| H03 | C01 | C05 | H07 | 60.3° | 60.0° |
| H04 | C01 | C05 | H06 | 60.3° | 59.9° |
| H04 | C01 | C05 | H07 | 179.7° | 60.0° |
| H06 | C05 | N08 | H09 | 177.5° | 120.1° |
| H07 | C05 | N08 | H09 | 58.2° | 120.0° |
| H29 | C27 | H30 | H28 | 119.9° | 120.0° |
