RLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR09 | C08 | sing | 1.89Å | 1.92Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C04 | N12 | sing | 1.46Å | 1.41Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O24 | sing | 1.34Å | 1.26Å | |
| O23 | C13 | doub | 1.22Å | 1.18Å | |
| N12 | C13 | sing | 1.35Å | 1.41Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | N22 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.31Å | Aromatic |
| C15 | C19 | doub | 1.42Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.32Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.37Å | 1.33Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR09 | C08 | C07 | 122.1° | 120.0° |
| BR09 | C08 | C10 | 115.5° | 120.0° |
| C08 | C07 | C06 | 118.2° | 120.0° |
| C07 | C08 | C10 | 122.3° | 120.0° |
| C08 | C07 | H071 | 120.9° | 120.0° |
| C07 | C06 | C05 | 119.2° | 120.0° |
| C07 | C06 | H061 | 120.4° | 120.0° |
| C06 | C07 | H071 | 120.9° | 120.0° |
| C08 | C10 | C11 | 119.5° | 120.0° |
| C08 | C10 | H101 | 120.2° | 120.0° |
| C06 | C05 | C11 | 122.0° | 120.0° |
| C06 | C05 | C04 | 117.4° | 120.0° |
| C05 | C06 | H061 | 120.4° | 120.0° |
| C10 | C11 | C05 | 118.7° | 120.0° |
| C10 | C11 | H111 | 120.6° | 119.9° |
| C11 | C10 | H101 | 120.3° | 120.1° |
| C11 | C05 | C04 | 120.5° | 120.0° |
| C05 | C11 | H111 | 120.6° | 120.0° |
| C05 | C04 | C03 | 118.2° | 109.5° |
| C05 | C04 | N12 | 108.5° | 109.5° |
| C05 | C04 | H041 | 109.2° | 109.5° |
| C04 | C03 | C02 | 111.0° | 109.5° |
| C03 | C04 | N12 | 101.2° | 109.5° |
| C04 | C03 | H032 | 109.1° | 109.5° |
| C04 | C03 | H031 | 109.1° | 109.5° |
| C03 | C04 | H041 | 108.9° | 109.5° |
| C03 | C02 | O01 | 118.9° | 120.0° |
| C03 | C02 | O24 | 121.5° | 120.0° |
| C02 | C03 | H032 | 109.1° | 109.5° |
| C02 | C03 | H031 | 109.1° | 109.5° |
| C04 | N12 | C13 | 119.2° | 120.0° |
| N12 | C04 | H041 | 110.5° | 109.4° |
| C04 | N12 | H121 | 120.4° | 120.0° |
| O01 | C02 | O24 | 119.6° | 120.0° |
| C02 | O24 | H1 | 109.5° | 117.1° |
| O23 | C13 | N12 | 122.5° | 120.0° |
| O23 | C13 | C14 | 125.1° | 120.0° |
| N12 | C13 | C14 | 112.0° | 120.0° |
| C13 | N12 | H121 | 120.4° | 120.0° |
| C13 | C14 | N22 | 121.3° | 120.8° |
| C13 | C14 | C15 | 117.0° | 120.9° |
| N22 | C14 | C15 | 121.3° | 118.3° |
| C14 | N22 | C21 | 119.4° | 121.0° |
| C14 | C15 | C16 | 132.4° | 135.3° |
| C14 | C15 | C19 | 118.0° | 118.5° |
| C15 | C16 | C17 | 103.5° | 106.9° |
| C16 | C15 | C19 | 109.5° | 106.2° |
| C15 | C16 | H161 | 128.2° | 126.5° |
| C16 | C17 | N18 | 110.4° | 109.9° |
| C17 | C16 | H161 | 128.3° | 126.6° |
| C16 | C17 | H171 | 124.8° | 125.0° |
| N22 | C21 | N20 | 121.1° | 122.9° |
| N22 | C21 | H211 | 119.5° | 118.5° |
| C15 | C19 | N18 | 107.0° | 107.0° |
| C15 | C19 | N20 | 118.6° | 118.5° |
| C17 | N18 | C19 | 109.6° | 110.0° |
| N18 | C17 | H171 | 124.8° | 125.0° |
| C17 | N18 | H181 | 125.2° | 125.0° |
| C21 | N20 | C19 | 121.5° | 120.8° |
| N20 | C21 | H211 | 119.4° | 118.6° |
| N18 | C19 | N20 | 134.5° | 134.5° |
| C19 | N18 | H181 | 125.2° | 125.0° |
| H032 | C03 | H031 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR09 | C08 | C07 | C10 | 179.9° | 179.8° |
| BR09 | C08 | C07 | C06 | 179.8° | 179.9° |
| BR09 | C08 | C10 | C11 | 179.9° | 179.7° |
| BR09 | C08 | C10 | H101 | 0.1° | 0.2° |
| BR09 | C08 | C07 | H071 | 0.2° | 0.3° |
| C08 | C07 | C06 | H071 | 180.0° | 179.6° |
| C08 | C07 | C06 | C05 | 0.8° | 0.3° |
| C07 | C08 | C10 | C11 | 0.0° | 0.0° |
| C07 | C08 | C10 | H101 | 180.0° | 179.9° |
| C08 | C07 | C06 | H061 | 179.2° | 179.8° |
| C06 | C07 | C08 | C10 | 0.1° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C11 | 1.6° | 0.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C08 | C10 | C11 | H101 | 180.0° | 179.9° |
| C08 | C10 | C11 | C05 | 0.7° | 0.3° |
| C08 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C08 | C07 | H071 | 179.9° | 179.9° |
| C06 | C05 | C11 | C10 | 1.5° | 0.3° |
| C06 | C05 | C11 | C04 | 178.2° | 180.0° |
| C06 | C05 | C04 | C03 | 132.0° | 80.0° |
| C06 | C05 | C04 | N12 | 113.6° | 40.0° |
| C06 | C05 | C11 | H111 | 178.5° | 180.0° |
| C06 | C05 | C04 | H041 | 6.9° | 160.0° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C10 | C11 | C05 | H111 | 180.0° | 179.7° |
| C10 | C11 | C05 | C04 | 179.7° | 179.7° |
| C11 | C05 | C04 | C03 | 49.7° | 100.0° |
| C11 | C05 | C04 | N12 | 64.7° | 140.0° |
| C05 | C11 | C10 | H101 | 179.3° | 179.8° |
| C11 | C05 | C04 | H041 | 174.8° | 20.0° |
| C11 | C05 | C06 | H061 | 178.5° | 179.9° |
| C05 | C04 | C03 | N12 | 118.3° | 120.0° |
| C05 | C04 | C03 | H041 | 125.3° | 120.0° |
| C05 | C04 | C03 | C02 | 159.8° | 66.1° |
| C05 | C04 | N12 | H041 | 119.7° | 120.0° |
| C05 | C04 | N12 | C13 | 89.7° | 155.7° |
| C04 | C05 | C11 | H111 | 0.3° | 0.0° |
| C05 | C04 | C03 | H032 | 79.9° | 173.8° |
| C05 | C04 | C03 | H031 | 39.5° | 53.9° |
| C04 | C05 | C06 | H061 | 0.2° | 0.1° |
| C05 | C04 | N12 | H121 | 90.3° | 24.4° |
| C04 | C03 | C02 | H032 | 120.3° | 120.0° |
| C04 | C03 | C02 | H031 | 120.2° | 120.0° |
| C03 | C04 | N12 | H041 | 115.3° | 120.0° |
| C04 | C03 | C02 | O01 | 90.6° | 7.0° |
| C04 | C03 | C02 | O24 | 89.2° | 173.0° |
| C03 | C04 | N12 | C13 | 145.2° | 84.3° |
| C04 | C03 | H032 | H031 | 119.3° | 120.0° |
| C03 | C04 | N12 | H121 | 34.7° | 95.6° |
| C02 | C03 | C04 | N12 | 41.5° | 173.9° |
| C03 | C02 | O01 | O24 | 179.8° | 180.0° |
| C02 | C03 | H032 | H031 | 119.3° | 120.0° |
| C02 | C03 | C04 | H041 | 74.9° | 53.9° |
| C03 | C02 | O24 | H1 | 179.8° | 180.0° |
| C04 | N12 | C13 | O23 | 1.9° | 4.6° |
| C04 | N12 | C13 | H121 | 180.0° | 179.9° |
| C04 | N12 | C13 | C14 | 174.8° | 175.6° |
| N12 | C04 | C03 | H032 | 161.8° | 53.8° |
| N12 | C04 | C03 | H031 | 78.7° | 66.1° |
| O01 | C02 | C03 | H032 | 29.6° | 113.0° |
| O01 | C02 | C03 | H031 | 149.1° | 127.0° |
| O01 | C02 | O24 | H1 | 0.0° | 0.0° |
| O24 | C02 | C03 | H032 | 150.5° | 67.0° |
| O24 | C02 | C03 | H031 | 31.0° | 52.9° |
| O23 | C13 | N12 | C14 | 173.0° | 179.9° |
| O23 | C13 | C14 | N22 | 175.4° | 180.0° |
| O23 | C13 | C14 | C15 | 2.4° | 0.1° |
| O23 | C13 | N12 | H121 | 178.1° | 175.5° |
| N12 | C13 | C14 | N22 | 2.6° | 0.1° |
| N12 | C13 | C14 | C15 | 170.4° | 180.0° |
| C13 | N12 | C04 | H041 | 30.0° | 35.7° |
| C13 | C14 | N22 | C15 | 172.7° | 180.0° |
| C13 | C14 | C15 | C16 | 6.0° | 0.1° |
| C13 | C14 | N22 | C21 | 176.3° | 180.0° |
| C13 | C14 | C15 | C19 | 176.8° | 180.0° |
| C14 | C13 | N12 | H121 | 5.2° | 4.4° |
| N22 | C14 | C15 | C16 | 179.1° | 180.0° |
| N22 | C14 | C15 | C19 | 3.7° | 0.0° |
| C14 | N22 | C21 | N20 | 1.9° | 0.0° |
| C14 | N22 | C21 | H211 | 178.1° | 180.0° |
| C14 | C15 | C16 | C19 | 177.4° | 180.0° |
| C14 | C15 | C16 | C17 | 177.6° | 180.0° |
| C15 | C14 | N22 | C21 | 3.6° | 0.0° |
| C14 | C15 | C19 | N18 | 178.0° | 180.0° |
| C14 | C15 | C19 | N20 | 2.1° | 0.0° |
| C14 | C15 | C16 | H161 | 2.4° | 0.3° |
| C15 | C16 | C17 | H161 | 180.0° | 179.7° |
| C15 | C16 | C17 | N18 | 0.2° | 0.0° |
| C16 | C15 | C19 | N18 | 0.2° | 0.0° |
| C16 | C15 | C19 | N20 | 179.9° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 179.9° |
| C17 | C16 | C15 | C19 | 0.2° | 0.0° |
| C16 | C17 | N18 | H171 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C16 | C17 | N18 | H181 | 179.9° | 180.0° |
| N22 | C21 | N20 | H211 | 180.0° | 179.9° |
| N22 | C21 | N20 | C19 | 0.4° | 0.0° |
| C15 | C19 | N18 | C17 | 0.0° | 0.0° |
| C15 | C19 | N20 | C21 | 0.6° | 0.0° |
| C15 | C19 | N18 | N20 | 179.9° | 180.0° |
| C19 | C15 | C16 | H161 | 179.8° | 179.7° |
| C15 | C19 | N18 | H181 | 180.0° | 179.9° |
| C17 | N18 | C19 | H181 | 180.0° | 179.9° |
| C17 | N18 | C19 | N20 | 179.9° | 180.0° |
| N18 | C17 | C16 | H161 | 179.8° | 179.8° |
| C21 | N20 | C19 | N18 | 179.6° | 180.0° |
| C19 | N18 | C17 | H171 | 179.9° | 179.9° |
| C19 | N20 | C21 | H211 | 179.6° | 180.0° |
| N20 | C19 | N18 | H181 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 0.2° | 0.2° |
| H171 | C17 | N18 | H181 | 0.1° | 0.0° |
| H111 | C11 | C10 | H101 | 0.7° | 0.1° |
| H032 | C03 | C04 | H041 | 45.3° | 66.1° |
| H031 | C03 | C04 | H041 | 164.8° | 173.9° |
| H041 | C04 | N12 | H121 | 150.0° | 144.4° |
| H061 | C06 | C07 | H071 | 0.8° | 0.1° |
