AJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N12 | sing | 1.47Å | 1.46Å | |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| N12 | C09 | sing | 1.47Å | 1.46Å | |
| C14 | N15 | trip | 1.14Å | 1.14Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| O10 | C08 | doub | 1.21Å | 1.23Å | |
| C08 | N07 | sing | 1.35Å | 1.35Å | |
| N07 | C01 | sing | 1.39Å | 1.40Å | |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C01 | N06 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | C05 | doub | 1.32Å | 1.34Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C11 | sing | 1.51Å | 1.50Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N12 | C13 | 111.1° | 111.0° |
| C16 | N12 | C09 | 110.7° | 111.0° |
| N12 | C16 | H12 | 109.5° | 109.5° |
| N12 | C16 | H13 | 109.5° | 109.5° |
| N12 | C16 | H14 | 109.5° | 109.5° |
| N12 | C13 | C14 | 114.1° | 109.5° |
| C13 | N12 | C09 | 113.2° | 111.0° |
| N12 | C13 | H2 | 108.3° | 109.5° |
| N12 | C13 | H3 | 108.3° | 109.5° |
| C13 | C14 | N15 | 177.9° | 180.0° |
| C14 | C13 | H2 | 108.3° | 109.5° |
| C14 | C13 | H3 | 108.3° | 109.5° |
| N12 | C09 | C08 | 113.8° | 109.5° |
| N12 | C09 | H7 | 108.4° | 109.4° |
| N12 | C09 | H8 | 108.4° | 109.5° |
| C09 | C08 | O10 | 121.5° | 120.0° |
| C09 | C08 | N07 | 113.9° | 120.1° |
| C08 | C09 | H7 | 108.3° | 109.5° |
| C08 | C09 | H8 | 108.4° | 109.5° |
| O10 | C08 | N07 | 124.6° | 120.0° |
| C08 | N07 | C01 | 128.8° | 120.0° |
| C08 | N07 | H15 | 115.6° | 119.9° |
| N07 | C01 | C02 | 123.8° | 119.7° |
| N07 | C01 | N06 | 112.9° | 119.7° |
| C01 | N07 | H15 | 115.6° | 120.0° |
| C02 | C01 | N06 | 123.3° | 120.6° |
| C01 | C02 | C03 | 117.6° | 119.1° |
| C01 | C02 | H4 | 121.2° | 120.5° |
| C01 | N06 | C05 | 118.5° | 121.6° |
| C02 | C03 | C04 | 119.7° | 118.5° |
| C03 | C02 | H4 | 121.2° | 120.5° |
| C02 | C03 | H5 | 120.2° | 120.7° |
| N06 | C05 | C04 | 121.7° | 120.9° |
| N06 | C05 | C11 | 116.6° | 119.6° |
| C03 | C04 | C05 | 119.2° | 119.3° |
| C04 | C03 | H5 | 120.1° | 120.7° |
| C03 | C04 | H6 | 120.4° | 120.4° |
| C04 | C05 | C11 | 121.7° | 119.5° |
| C05 | C04 | H6 | 120.4° | 120.3° |
| C05 | C11 | H9 | 109.5° | 109.5° |
| C05 | C11 | H10 | 109.5° | 109.4° |
| C05 | C11 | H11 | 109.5° | 109.6° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.4° | 109.4° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N12 | C13 | C09 | 125.2° | 124.0° |
| C16 | N12 | C13 | C14 | 140.8° | 66.0° |
| C16 | N12 | C09 | C08 | 99.4° | 66.0° |
| C16 | N12 | C13 | H2 | 98.5° | 174.0° |
| C16 | N12 | C13 | H3 | 20.1° | 54.0° |
| C16 | N12 | C09 | H7 | 21.2° | 54.0° |
| C16 | N12 | C09 | H8 | 140.0° | 173.9° |
| N12 | C16 | H12 | H13 | 120.0° | 120.0° |
| N12 | C16 | H12 | H14 | 120.0° | 120.0° |
| N12 | C16 | H13 | H14 | 120.0° | 120.0° |
| N12 | C13 | C14 | H2 | 120.7° | 120.0° |
| N12 | C13 | C14 | H3 | 120.7° | 120.0° |
| N12 | C13 | C14 | N15 | 73.8° | 108.3° |
| C13 | N12 | C09 | C08 | 135.2° | 170.0° |
| N12 | C13 | H2 | H3 | 117.9° | 120.0° |
| C13 | N12 | C09 | H7 | 104.2° | 70.0° |
| C13 | N12 | C09 | H8 | 14.5° | 50.0° |
| C13 | N12 | C16 | H12 | 180.0° | 176.0° |
| C13 | N12 | C16 | H13 | 60.0° | 56.1° |
| C13 | N12 | C16 | H14 | 60.0° | 63.9° |
| C14 | C13 | N12 | C09 | 93.9° | 170.0° |
| C14 | C13 | H2 | H3 | 117.9° | 120.0° |
| N12 | C09 | C08 | H7 | 120.6° | 120.0° |
| N12 | C09 | C08 | H8 | 120.6° | 120.1° |
| N12 | C09 | C08 | O10 | 60.3° | 0.0° |
| N12 | C09 | C08 | N07 | 120.9° | 180.0° |
| C09 | N12 | C13 | H2 | 26.8° | 50.0° |
| C09 | N12 | C13 | H3 | 145.4° | 70.0° |
| N12 | C09 | H7 | H8 | 118.0° | 120.0° |
| C09 | N12 | C16 | H12 | 53.4° | 60.0° |
| C09 | N12 | C16 | H13 | 173.4° | 179.9° |
| C09 | N12 | C16 | H14 | 66.6° | 60.0° |
| N15 | C14 | C13 | H2 | 165.5° | 11.7° |
| N15 | C14 | C13 | H3 | 46.9° | 131.7° |
| C09 | C08 | O10 | N07 | 178.7° | 180.0° |
| C09 | C08 | N07 | C01 | 175.2° | 174.9° |
| C08 | C09 | H7 | H8 | 118.1° | 120.0° |
| C09 | C08 | N07 | H15 | 4.8° | 5.1° |
| O10 | C08 | N07 | C01 | 3.6° | 5.1° |
| O10 | C08 | C09 | H7 | 60.4° | 120.0° |
| O10 | C08 | C09 | H8 | 179.1° | 120.0° |
| O10 | C08 | N07 | H15 | 176.4° | 174.9° |
| C08 | N07 | C01 | H15 | 180.0° | 180.0° |
| C08 | N07 | C01 | C02 | 35.7° | 174.9° |
| C08 | N07 | C01 | N06 | 145.5° | 5.4° |
| N07 | C08 | C09 | H7 | 118.4° | 60.0° |
| N07 | C08 | C09 | H8 | 0.3° | 59.9° |
| N07 | C01 | C02 | N06 | 178.7° | 179.7° |
| N07 | C01 | C02 | C03 | 178.3° | 179.8° |
| N07 | C01 | N06 | C05 | 178.9° | 179.7° |
| N07 | C01 | C02 | H4 | 1.7° | 0.3° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C02 | C01 | N06 | C05 | 0.0° | 0.1° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H5 | 179.8° | 180.0° |
| C02 | C01 | N07 | H15 | 144.3° | 5.1° |
| N06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | N06 | C05 | C04 | 0.6° | 0.1° |
| C01 | N06 | C05 | C11 | 177.4° | 180.0° |
| N06 | C01 | C02 | H4 | 179.6° | 180.0° |
| N06 | C01 | N07 | H15 | 34.5° | 174.6° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | H6 | 179.7° | 180.0° |
| N06 | C05 | C04 | C03 | 0.8° | 0.0° |
| N06 | C05 | C04 | C11 | 177.9° | 179.9° |
| N06 | C05 | C04 | H6 | 179.2° | 180.0° |
| N06 | C05 | C11 | H9 | 0.0° | 90.0° |
| N06 | C05 | C11 | H10 | 120.0° | 30.0° |
| N06 | C05 | C11 | H11 | 120.0° | 150.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C11 | 177.1° | 180.0° |
| C04 | C03 | C02 | H4 | 179.8° | 180.0° |
| C05 | C04 | C03 | H5 | 179.7° | 180.0° |
| C04 | C05 | C11 | H9 | 178.0° | 90.0° |
| C04 | C05 | C11 | H10 | 58.0° | 150.0° |
| C04 | C05 | C11 | H11 | 62.0° | 30.0° |
| C11 | C05 | C04 | H6 | 2.9° | 0.0° |
| C05 | C11 | H9 | H10 | 120.0° | 120.0° |
| C05 | C11 | H9 | H11 | 120.0° | 120.1° |
| C05 | C11 | H10 | H11 | 120.0° | 120.1° |
| H4 | C02 | C03 | H5 | 0.2° | 0.0° |
| H5 | C03 | C04 | H6 | 0.3° | 0.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
