UV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | N01 | sing | 1.47Å | 1.49Å | |
| C02 | C14 | sing | 1.51Å | 1.59Å | |
| C08 | C04 | sing | 1.46Å | 1.45Å | Aromatic |
| C08 | C07 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.38Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | O15 | sing | 1.34Å | 1.26Å | |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | BR13 | sing | 1.89Å | 1.94Å | |
| C05 | N06 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 1.01Å | 1.00Å | |
| N01 | H9 | sing | 1.01Å | 1.00Å | |
| N06 | H11 | sing | 0.97Å | 1.00Å | |
| O15 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 120.8° | 119.8° |
| C09 | C10 | C11 | 121.9° | 120.5° |
| C09 | C10 | H1 | 119.1° | 119.8° |
| C10 | C09 | H6 | 119.6° | 120.1° |
| C09 | C08 | C04 | 136.0° | 134.0° |
| C09 | C08 | C07 | 117.1° | 119.9° |
| C08 | C09 | H6 | 119.6° | 120.1° |
| C10 | C11 | C12 | 118.2° | 120.7° |
| C11 | C10 | H1 | 119.1° | 119.7° |
| C10 | C11 | H7 | 120.9° | 119.6° |
| C02 | C03 | C04 | 117.0° | 109.5° |
| C03 | C02 | N01 | 111.5° | 109.5° |
| C03 | C02 | C14 | 107.8° | 109.5° |
| C03 | C02 | H2 | 110.2° | 109.5° |
| C02 | C03 | H3 | 107.6° | 109.4° |
| C02 | C03 | H4 | 107.6° | 109.5° |
| C03 | C04 | C08 | 127.5° | 126.5° |
| C03 | C04 | C05 | 126.0° | 126.5° |
| C04 | C03 | H3 | 107.5° | 109.5° |
| C04 | C03 | H4 | 107.5° | 109.5° |
| N01 | C02 | C14 | 106.4° | 109.5° |
| N01 | C02 | H2 | 111.1° | 109.4° |
| C02 | N01 | H8 | 109.5° | 110.9° |
| C02 | N01 | H9 | 109.4° | 111.0° |
| C02 | C14 | O16 | 119.9° | 119.9° |
| C02 | C14 | O15 | 112.3° | 120.0° |
| C14 | C02 | H2 | 109.7° | 109.4° |
| C04 | C08 | C07 | 106.9° | 106.0° |
| C08 | C04 | C05 | 106.5° | 107.0° |
| C08 | C07 | C12 | 120.6° | 119.3° |
| C08 | C07 | N06 | 108.1° | 107.1° |
| C11 | C12 | C07 | 121.5° | 119.8° |
| C11 | C12 | BR13 | 119.5° | 120.2° |
| C12 | C11 | H7 | 120.9° | 119.7° |
| C04 | C05 | N06 | 110.1° | 109.9° |
| C04 | C05 | H5 | 124.9° | 125.0° |
| O16 | C14 | O15 | 127.8° | 120.0° |
| C14 | O15 | H12 | 109.5° | 117.0° |
| C12 | C07 | N06 | 131.3° | 133.6° |
| C07 | C12 | BR13 | 119.0° | 120.1° |
| C07 | N06 | C05 | 108.4° | 109.9° |
| C07 | N06 | H11 | 125.8° | 125.0° |
| N06 | C05 | H5 | 125.0° | 125.0° |
| C05 | N06 | H11 | 125.8° | 125.1° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H8 | N01 | H9 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H6 | 180.0° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | C04 | 179.6° | 179.5° |
| C10 | C09 | C08 | C07 | 0.1° | 0.6° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C11 | H7 | 179.9° | 179.8° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C04 | C03 | 1.1° | 0.8° |
| C09 | C08 | C04 | C07 | 179.7° | 179.0° |
| C09 | C08 | C04 | C05 | 179.9° | 179.2° |
| C09 | C08 | C07 | C12 | 0.0° | 0.8° |
| C09 | C08 | C07 | N06 | 179.9° | 179.6° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.0° |
| C10 | C11 | C12 | BR13 | 179.8° | 180.0° |
| C11 | C10 | C09 | H6 | 179.9° | 180.0° |
| C02 | C03 | C04 | H3 | 121.1° | 119.9° |
| C02 | C03 | C04 | H4 | 121.1° | 120.0° |
| C03 | C02 | N01 | C14 | 117.4° | 120.1° |
| C03 | C02 | N01 | H2 | 123.3° | 120.0° |
| C03 | C02 | C14 | H2 | 120.0° | 120.0° |
| C02 | C03 | C04 | C08 | 160.3° | 85.1° |
| C02 | C03 | C04 | C05 | 21.1° | 95.0° |
| C03 | C02 | C14 | O16 | 52.9° | 100.0° |
| C03 | C02 | C14 | O15 | 126.5° | 79.9° |
| C02 | C03 | H3 | H4 | 116.6° | 120.0° |
| C03 | C02 | N01 | H8 | 180.0° | 60.0° |
| C03 | C02 | N01 | H9 | 60.0° | 63.9° |
| C04 | C03 | C02 | N01 | 44.3° | 65.0° |
| C04 | C03 | C02 | C14 | 72.3° | 175.0° |
| C03 | C04 | C08 | C05 | 178.8° | 180.0° |
| C03 | C04 | C08 | C07 | 179.2° | 179.8° |
| C03 | C04 | C05 | N06 | 179.3° | 179.9° |
| C04 | C03 | C02 | H2 | 168.0° | 55.0° |
| C04 | C03 | H3 | H4 | 116.5° | 120.0° |
| C03 | C04 | C05 | H5 | 0.7° | 0.1° |
| N01 | C02 | C14 | H2 | 120.2° | 120.0° |
| N01 | C02 | C14 | O16 | 172.7° | 20.1° |
| N01 | C02 | C14 | O15 | 6.7° | 160.0° |
| N01 | C02 | C03 | H3 | 165.3° | 55.0° |
| N01 | C02 | C03 | H4 | 76.8° | 175.0° |
| C02 | N01 | H8 | H9 | 120.0° | 123.9° |
| C02 | C14 | O16 | O15 | 179.3° | 179.9° |
| C14 | C02 | C03 | H3 | 48.8° | 65.0° |
| C14 | C02 | C03 | H4 | 166.6° | 54.9° |
| C14 | C02 | N01 | H8 | 62.6° | 60.0° |
| C14 | C02 | N01 | H9 | 57.4° | 176.0° |
| C02 | C14 | O15 | H12 | 179.4° | 180.0° |
| C04 | C08 | C07 | C12 | 179.7° | 180.0° |
| C04 | C08 | C07 | N06 | 0.2° | 0.4° |
| C08 | C04 | C05 | N06 | 0.5° | 0.1° |
| C08 | C04 | C03 | H3 | 78.6° | 34.9° |
| C08 | C04 | C03 | H4 | 39.2° | 154.9° |
| C08 | C04 | C05 | H5 | 179.4° | 179.9° |
| C04 | C08 | C09 | H6 | 0.4° | 0.6° |
| C08 | C07 | C12 | C11 | 0.1° | 0.6° |
| C07 | C08 | C04 | C05 | 0.4° | 0.2° |
| C08 | C07 | C12 | N06 | 179.9° | 179.5° |
| C08 | C07 | C12 | BR13 | 179.7° | 179.5° |
| C08 | C07 | N06 | C05 | 0.2° | 0.5° |
| C07 | C08 | C09 | H6 | 179.9° | 179.5° |
| C08 | C07 | N06 | H11 | 179.8° | 179.9° |
| C11 | C12 | C07 | BR13 | 179.6° | 179.9° |
| C11 | C12 | C07 | N06 | 179.7° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 0.5° | 0.4° |
| C04 | C05 | N06 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | H3 | 100.0° | 145.1° |
| C05 | C04 | C03 | H4 | 142.3° | 25.0° |
| C04 | C05 | N06 | H11 | 179.6° | 180.0° |
| O16 | C14 | C02 | H2 | 67.1° | 140.0° |
| O16 | C14 | O15 | H12 | 0.0° | 0.1° |
| O15 | C14 | C02 | H2 | 113.5° | 40.0° |
| C12 | C07 | N06 | C05 | 180.0° | 180.0° |
| C07 | C12 | C11 | H7 | 179.8° | 180.0° |
| C12 | C07 | N06 | H11 | 0.0° | 0.4° |
| N06 | C07 | C12 | BR13 | 0.1° | 0.1° |
| C07 | N06 | C05 | H11 | 180.0° | 179.6° |
| C07 | N06 | C05 | H5 | 179.5° | 179.6° |
| BR13 | C12 | C11 | H7 | 0.2° | 0.0° |
| H1 | C10 | C09 | H6 | 0.0° | 0.2° |
| H1 | C10 | C11 | H7 | 0.1° | 0.0° |
| H2 | C02 | C03 | H3 | 70.9° | 175.0° |
| H2 | C02 | C03 | H4 | 46.9° | 65.0° |
| H2 | C02 | N01 | H8 | 56.7° | 180.0° |
| H2 | C02 | N01 | H9 | 176.7° | 56.1° |
| H5 | C05 | N06 | H11 | 0.5° | 0.0° |
