3B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C04 | C09 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.47Å | 1.47Å | |
| C09 | N | sing | 1.47Å | 1.46Å | |
| C08 | N01 | trip | 1.14Å | 1.21Å | |
| N | C | sing | 1.47Å | 1.43Å | |
| N | C05 | sing | 1.47Å | 1.45Å | |
| C07 | C | sing | 1.53Å | 1.53Å | |
| C07 | O | sing | 1.43Å | 1.39Å | |
| C05 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | O | sing | 1.43Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C02 | C10 | 120.1° | 120.0° |
| C02 | C06 | C11 | 120.9° | 120.1° |
| C06 | C02 | H3 | 120.0° | 120.0° |
| C02 | C06 | H9 | 119.6° | 120.0° |
| C02 | C10 | C01 | 118.6° | 120.0° |
| C02 | C10 | H1 | 120.7° | 120.1° |
| C10 | C02 | H3 | 119.9° | 120.0° |
| C06 | C11 | C04 | 119.3° | 119.9° |
| C11 | C06 | H9 | 119.5° | 120.0° |
| C06 | C11 | H13 | 120.4° | 120.1° |
| C10 | C01 | C04 | 121.8° | 120.0° |
| C01 | C10 | H1 | 120.7° | 120.0° |
| C10 | C01 | H2 | 119.1° | 120.0° |
| C11 | C04 | C01 | 119.2° | 120.0° |
| C11 | C04 | C09 | 118.3° | 120.0° |
| C04 | C11 | H13 | 120.4° | 120.0° |
| C01 | C04 | C09 | 122.5° | 120.0° |
| C04 | C01 | H2 | 119.1° | 120.0° |
| C04 | C09 | C08 | 116.4° | 109.5° |
| C04 | C09 | N | 116.6° | 109.5° |
| C04 | C09 | H12 | 107.2° | 109.5° |
| C08 | C09 | N | 99.8° | 109.5° |
| C09 | C08 | N01 | 173.9° | 180.0° |
| C08 | C09 | H12 | 108.1° | 109.5° |
| C09 | N | C | 131.4° | 111.0° |
| C09 | N | C05 | 113.4° | 111.0° |
| N | C09 | H12 | 108.2° | 109.4° |
| C | N | C05 | 104.1° | 110.8° |
| N | C | C07 | 110.1° | 109.3° |
| N | C | H14 | 109.3° | 109.5° |
| N | C | H15 | 109.3° | 109.5° |
| N | C05 | C03 | 113.6° | 109.2° |
| N | C05 | H6 | 108.4° | 109.5° |
| N | C05 | H7 | 108.4° | 109.6° |
| C | C07 | O | 108.6° | 109.3° |
| C | C07 | H10 | 109.7° | 109.5° |
| C | C07 | H11 | 109.7° | 109.5° |
| C07 | C | H14 | 109.3° | 109.5° |
| C07 | C | H15 | 109.3° | 109.5° |
| C07 | O | C03 | 111.2° | 113.7° |
| O | C07 | H10 | 109.7° | 109.5° |
| O | C07 | H11 | 109.7° | 109.5° |
| C05 | C03 | O | 114.9° | 109.3° |
| C05 | C03 | H4 | 108.1° | 109.5° |
| C05 | C03 | H5 | 108.1° | 109.5° |
| C03 | C05 | H6 | 108.5° | 109.5° |
| C03 | C05 | H7 | 108.4° | 109.5° |
| O | C03 | H4 | 108.1° | 109.6° |
| O | C03 | H5 | 108.1° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.4° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C02 | C10 | H3 | 180.0° | 179.9° |
| C02 | C06 | C11 | H9 | 180.0° | 179.4° |
| C06 | C02 | C10 | C01 | 0.2° | 0.0° |
| C02 | C06 | C11 | C04 | 0.7° | 0.8° |
| C06 | C02 | C10 | H1 | 179.8° | 179.7° |
| C02 | C06 | C11 | H13 | 179.3° | 180.0° |
| C10 | C02 | C06 | C11 | 0.3° | 0.5° |
| C02 | C10 | C01 | H1 | 180.0° | 179.7° |
| C02 | C10 | C01 | C04 | 0.9° | 0.2° |
| C02 | C10 | C01 | H2 | 179.1° | 179.7° |
| C10 | C02 | C06 | H9 | 179.7° | 180.0° |
| C06 | C11 | C04 | H13 | 180.0° | 179.2° |
| C06 | C11 | C04 | C01 | 1.7° | 0.6° |
| C06 | C11 | C04 | C09 | 178.5° | 179.5° |
| C11 | C06 | C02 | H3 | 179.8° | 179.5° |
| C10 | C01 | C04 | C11 | 1.9° | 0.0° |
| C10 | C01 | C04 | H2 | 180.0° | 180.0° |
| C10 | C01 | C04 | C09 | 178.5° | 180.0° |
| C01 | C10 | C02 | H3 | 179.9° | 180.0° |
| C11 | C04 | C01 | C09 | 176.6° | 179.9° |
| C11 | C04 | C09 | C08 | 32.4° | 105.8° |
| C11 | C04 | C09 | N | 149.9° | 134.2° |
| C11 | C04 | C01 | H2 | 178.1° | 180.0° |
| C04 | C11 | C06 | H9 | 179.3° | 179.7° |
| C11 | C04 | C09 | H12 | 88.7° | 14.2° |
| C01 | C04 | C09 | C08 | 150.9° | 74.2° |
| C01 | C04 | C09 | N | 33.5° | 45.8° |
| C04 | C01 | C10 | H1 | 179.1° | 180.0° |
| C01 | C04 | C09 | H12 | 87.9° | 165.7° |
| C01 | C04 | C11 | H13 | 178.3° | 179.7° |
| C04 | C09 | C08 | N | 126.4° | 120.0° |
| C04 | C09 | C08 | H12 | 120.7° | 120.0° |
| C04 | C09 | N | H12 | 120.9° | 120.0° |
| C04 | C09 | C08 | N01 | 115.5° | 101.6° |
| C04 | C09 | N | C | 21.6° | 60.8° |
| C04 | C09 | N | C05 | 158.9° | 175.6° |
| C09 | C04 | C01 | H2 | 1.5° | 0.1° |
| C09 | C04 | C11 | H13 | 1.5° | 0.3° |
| C08 | C09 | N | H12 | 112.9° | 120.0° |
| C08 | C09 | N | C | 147.8° | 179.2° |
| C08 | C09 | N | C05 | 74.9° | 55.6° |
| N | C09 | C08 | N01 | 118.2° | 18.4° |
| C09 | N | C | C05 | 140.1° | 123.7° |
| C09 | N | C | C07 | 76.8° | 177.6° |
| C09 | N | C05 | C03 | 94.1° | 177.6° |
| C09 | N | C05 | H6 | 145.2° | 62.5° |
| C09 | N | C05 | H7 | 26.5° | 57.7° |
| C09 | N | C | H14 | 43.3° | 62.4° |
| C09 | N | C | H15 | 163.1° | 57.7° |
| N01 | C08 | C09 | H12 | 5.2° | 138.4° |
| N | C | C07 | H14 | 120.1° | 119.9° |
| N | C | C07 | H15 | 120.1° | 119.9° |
| N | C | C07 | O | 67.6° | 56.9° |
| C | N | C05 | C03 | 54.2° | 58.6° |
| C | N | C05 | H6 | 66.4° | 61.3° |
| C | N | C05 | H7 | 174.9° | 178.6° |
| N | C | C07 | H10 | 52.2° | 63.1° |
| N | C | C07 | H11 | 172.5° | 176.8° |
| C | N | C09 | H12 | 99.3° | 59.2° |
| N | C | H14 | H15 | 119.7° | 120.1° |
| C05 | N | C | C07 | 63.3° | 58.6° |
| N | C05 | C03 | H6 | 120.6° | 120.0° |
| N | C05 | C03 | H7 | 120.6° | 120.0° |
| N | C05 | C03 | O | 49.2° | 56.9° |
| N | C05 | C03 | H4 | 170.0° | 63.1° |
| N | C05 | C03 | H5 | 71.6° | 176.8° |
| N | C05 | H6 | H7 | 118.1° | 120.2° |
| C05 | N | C09 | H12 | 38.0° | 64.4° |
| C05 | N | C | H14 | 176.6° | 61.3° |
| C05 | N | C | H15 | 56.8° | 178.6° |
| C | C07 | O | H10 | 119.9° | 119.9° |
| C | C07 | O | H11 | 119.9° | 120.0° |
| C | C07 | O | C03 | 56.8° | 58.7° |
| C | C07 | H10 | H11 | 120.4° | 120.1° |
| C07 | C | H14 | H15 | 119.7° | 120.1° |
| C07 | O | C03 | C05 | 49.5° | 58.7° |
| C07 | O | C03 | H4 | 170.2° | 61.3° |
| C07 | O | C03 | H5 | 71.4° | 178.6° |
| O | C07 | H10 | H11 | 120.4° | 120.1° |
| O | C07 | C | H14 | 172.3° | 63.1° |
| O | C07 | C | H15 | 52.5° | 176.8° |
| C05 | C03 | O | H4 | 120.8° | 120.0° |
| C05 | C03 | O | H5 | 120.8° | 120.0° |
| C05 | C03 | H4 | H5 | 117.5° | 120.1° |
| C03 | C05 | H6 | H7 | 118.1° | 120.1° |
| O | C03 | H4 | H5 | 117.6° | 120.1° |
| O | C03 | C05 | H6 | 71.4° | 63.1° |
| O | C03 | C05 | H7 | 169.9° | 176.9° |
| C03 | O | C07 | H10 | 63.0° | 61.3° |
| C03 | O | C07 | H11 | 176.7° | 178.6° |
| H1 | C10 | C01 | H2 | 0.9° | 0.0° |
| H1 | C10 | C02 | H3 | 0.1° | 0.3° |
| H3 | C02 | C06 | H9 | 0.2° | 0.1° |
| H4 | C03 | C05 | H6 | 49.4° | 176.9° |
| H4 | C03 | C05 | H7 | 69.4° | 56.9° |
| H5 | C03 | C05 | H6 | 167.8° | 56.9° |
| H5 | C03 | C05 | H7 | 49.0° | 63.2° |
| H9 | C06 | C11 | H13 | 0.7° | 0.6° |
| H10 | C07 | C | H14 | 67.8° | 176.9° |
| H10 | C07 | C | H15 | 172.3° | 56.8° |
| H11 | C07 | C | H14 | 52.4° | 56.8° |
| H11 | C07 | C | H15 | 67.4° | 63.3° |
