65B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O17 | sing | 1.36Å | 1.43Å | |
| C1 | C2 | sing | 1.39Å | 1.48Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.48Å | Aromatic |
| O17 | C13 | sing | 1.36Å | 1.48Å | |
| C2 | C2' | sing | 1.51Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C2' | H2'3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C4' | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C6' | sing | 1.51Å | 1.54Å | |
| C6' | H6'1 | sing | 1.09Å | 1.10Å | |
| C6' | H6'2 | sing | 1.09Å | 1.10Å | |
| C6' | H6'3 | sing | 1.09Å | 1.10Å | |
| C13 | N12 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.42Å | Aromatic |
| C11 | N5 | sing | 1.39Å | 1.38Å | |
| C11 | N16 | sing | 1.32Å | 1.39Å | Aromatic |
| N5 | C21 | sing | 1.39Å | 1.40Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N16 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C15 | N18 | sing | 1.39Å | 1.32Å | |
| C15 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| C14 | BR | sing | 1.89Å | 1.80Å | |
| C21 | C22 | sing | 1.39Å | 1.52Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.40Å | 1.45Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
| C24 | C27 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | N27 | trip | 1.14Å | 1.17Å | |
| C4' | N4' | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C1 | C2 | 120.5° | 119.8° |
| O17 | C1 | C6 | 121.3° | 119.9° |
| C1 | O17 | C13 | 110.7° | 118.0° |
| C2 | C1 | C6 | 118.2° | 120.2° |
| C1 | C2 | C2' | 123.3° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.1° |
| C1 | C6 | C6' | 123.0° | 119.9° |
| O17 | C13 | N12 | 120.9° | 120.4° |
| O17 | C13 | C14 | 121.6° | 120.4° |
| C2' | C2 | C3 | 116.8° | 120.0° |
| C2 | C2' | H2'1 | 109.5° | 109.4° |
| C2 | C2' | H2'2 | 109.5° | 109.5° |
| C2 | C2' | H2'3 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| H2'1 | C2' | H2'2 | 109.5° | 109.4° |
| H2'1 | C2' | H2'3 | 109.4° | 109.5° |
| H2'2 | C2' | H2'3 | 109.5° | 109.6° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.3° | 119.8° |
| C3 | C4 | C4' | 119.4° | 120.1° |
| C5 | C4 | C4' | 120.3° | 120.1° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | C4' | N4' | 177.4° | 179.9° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C5 | C6 | C6' | 117.8° | 119.9° |
| C6 | C6' | H6'1 | 109.5° | 109.5° |
| C6 | C6' | H6'2 | 109.5° | 109.5° |
| C6 | C6' | H6'3 | 109.5° | 109.5° |
| H6'1 | C6' | H6'2 | 109.4° | 109.4° |
| H6'1 | C6' | H6'3 | 109.4° | 109.5° |
| H6'2 | C6' | H6'3 | 109.5° | 109.5° |
| N12 | C13 | C14 | 117.6° | 119.2° |
| C13 | N12 | C11 | 123.7° | 120.8° |
| C13 | C14 | C15 | 119.7° | 118.4° |
| C13 | C14 | BR | 119.1° | 120.8° |
| N12 | C11 | N5 | 123.5° | 119.1° |
| N12 | C11 | N16 | 117.6° | 121.7° |
| N5 | C11 | N16 | 118.8° | 119.1° |
| C11 | N5 | C21 | 128.2° | 120.0° |
| C11 | N5 | HN5 | 115.9° | 119.9° |
| C11 | N16 | C15 | 121.2° | 120.8° |
| C21 | N5 | HN5 | 115.9° | 120.0° |
| N5 | C21 | C22 | 126.8° | 119.9° |
| N5 | C21 | C26 | 115.2° | 119.9° |
| N16 | C15 | N18 | 117.4° | 120.5° |
| N16 | C15 | C14 | 120.3° | 119.1° |
| N18 | C15 | C14 | 122.3° | 120.4° |
| C15 | N18 | H181 | 109.5° | 120.0° |
| C15 | N18 | H182 | 109.5° | 120.0° |
| C15 | C14 | BR | 121.2° | 120.8° |
| H181 | N18 | H182 | 109.5° | 120.0° |
| C22 | C21 | C26 | 118.0° | 120.2° |
| C21 | C22 | C23 | 121.1° | 120.1° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C21 | C26 | C25 | 120.9° | 120.1° |
| C21 | C26 | H26 | 119.6° | 120.0° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | C24 | 117.3° | 119.9° |
| C22 | C23 | H23 | 121.3° | 120.0° |
| C24 | C23 | H23 | 121.4° | 120.0° |
| C23 | C24 | C25 | 121.4° | 119.8° |
| C23 | C24 | C27 | 121.1° | 120.1° |
| C25 | C24 | C27 | 117.5° | 120.1° |
| C24 | C25 | C26 | 121.3° | 119.9° |
| C24 | C25 | H25 | 119.3° | 120.0° |
| C24 | C27 | N27 | 177.9° | 180.0° |
| C26 | C25 | H25 | 119.4° | 120.0° |
| C25 | C26 | H26 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C1 | C2 | C6 | 179.6° | 179.7° |
| O17 | C1 | C2 | C2' | 0.4° | 0.0° |
| O17 | C1 | C2 | C3 | 179.8° | 180.0° |
| O17 | C1 | C6 | C5 | 179.7° | 179.8° |
| O17 | C1 | C6 | C6' | 0.1° | 0.0° |
| C1 | O17 | C13 | N12 | 66.8° | 0.0° |
| C1 | O17 | C13 | C14 | 112.9° | 179.7° |
| C2 | C1 | O17 | C13 | 102.7° | 90.0° |
| C1 | C2 | C2' | C3 | 179.4° | 180.0° |
| C1 | C2 | C2' | H2'1 | 89.7° | 90.0° |
| C1 | C2 | C2' | H2'2 | 150.3° | 150.0° |
| C1 | C2 | C2' | H2'3 | 30.3° | 29.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.5° |
| C2 | C1 | C6 | C6' | 179.6° | 179.7° |
| C6 | C1 | O17 | C13 | 77.8° | 90.2° |
| C6 | C1 | C2 | C2' | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C1 | C6 | C5 | C6' | 179.6° | 179.8° |
| C1 | C6 | C5 | H5 | 179.2° | 179.8° |
| C1 | C6 | C6' | H6'1 | 90.2° | 90.1° |
| C1 | C6 | C6' | H6'2 | 149.8° | 150.0° |
| C1 | C6 | C6' | H6'3 | 29.8° | 30.0° |
| O17 | C13 | N12 | C14 | 179.7° | 179.7° |
| O17 | C13 | N12 | C11 | 179.6° | 180.0° |
| O17 | C13 | C14 | C15 | 179.9° | 179.8° |
| O17 | C13 | C14 | BR | 0.5° | 0.0° |
| C2 | C2' | H2'1 | H2'2 | 120.0° | 119.9° |
| C2 | C2' | H2'1 | H2'3 | 120.0° | 119.9° |
| C2 | C2' | H2'2 | H2'3 | 120.0° | 120.0° |
| C2' | C2 | C3 | C4 | 180.0° | 180.0° |
| C2' | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C2 | C2' | H2'1 | 89.8° | 90.0° |
| C3 | C2 | C2' | H2'2 | 30.2° | 29.9° |
| C3 | C2 | C2' | H2'3 | 150.3° | 150.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | C4' | 179.9° | 180.0° |
| H2'1 | C2' | H2'2 | H2'3 | 120.0° | 120.1° |
| C3 | C4 | C5 | C4' | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C3 | C4 | C4' | N4' | 135.8° | 36.5° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | C4' | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C6' | 179.6° | 179.7° |
| C5 | C4 | C4' | N4' | 43.6° | 143.7° |
| C4' | C4 | C5 | C6 | 180.0° | 179.8° |
| C4' | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C6' | H6'1 | 90.2° | 89.8° |
| C5 | C6 | C6' | H6'2 | 29.8° | 30.2° |
| C5 | C6 | C6' | H6'3 | 149.9° | 150.2° |
| H5 | C5 | C6 | C6' | 0.4° | 0.0° |
| C6 | C6' | H6'1 | H6'2 | 120.0° | 120.0° |
| C6 | C6' | H6'1 | H6'3 | 120.0° | 120.1° |
| C6 | C6' | H6'2 | H6'3 | 120.0° | 120.0° |
| H6'1 | C6' | H6'2 | H6'3 | 119.9° | 120.0° |
| C13 | N12 | C11 | N5 | 179.7° | 180.0° |
| C13 | N12 | C11 | N16 | 0.6° | 0.1° |
| N12 | C13 | C14 | C15 | 0.4° | 0.5° |
| N12 | C13 | C14 | BR | 179.2° | 179.7° |
| C14 | C13 | N12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C15 | N16 | 0.5° | 0.4° |
| C13 | C14 | C15 | N18 | 179.3° | 179.7° |
| C13 | C14 | C15 | BR | 179.6° | 179.8° |
| N12 | C11 | N5 | N16 | 179.6° | 179.9° |
| N12 | C11 | N5 | C21 | 14.7° | 174.4° |
| N12 | C11 | N5 | HN5 | 165.2° | 5.6° |
| N12 | C11 | N16 | C15 | 0.6° | 0.0° |
| C11 | N5 | C21 | HN5 | 180.0° | 180.0° |
| N5 | C11 | N16 | C15 | 179.8° | 179.9° |
| C11 | N5 | C21 | C22 | 85.4° | 146.2° |
| C11 | N5 | C21 | C26 | 94.8° | 34.0° |
| N16 | C11 | N5 | C21 | 164.9° | 5.5° |
| N16 | C11 | N5 | HN5 | 15.1° | 174.5° |
| C11 | N16 | C15 | N18 | 179.8° | 180.0° |
| C11 | N16 | C15 | C14 | 0.0° | 0.2° |
| N5 | C21 | C22 | C26 | 179.8° | 179.8° |
| N5 | C21 | C22 | C23 | 179.8° | 179.9° |
| N5 | C21 | C22 | H22 | 0.2° | 0.0° |
| N5 | C21 | C26 | C25 | 179.8° | 179.7° |
| N5 | C21 | C26 | H26 | 0.2° | 0.0° |
| HN5 | N5 | C21 | C22 | 94.5° | 33.8° |
| HN5 | N5 | C21 | C26 | 85.2° | 146.0° |
| N16 | C15 | N18 | C14 | 179.8° | 179.8° |
| N16 | C15 | N18 | H181 | 0.0° | 0.2° |
| N16 | C15 | N18 | H182 | 120.0° | 180.0° |
| N16 | C15 | C14 | BR | 179.1° | 179.8° |
| C15 | N18 | H181 | H182 | 120.0° | 179.9° |
| N18 | C15 | C14 | BR | 1.1° | 0.1° |
| C14 | C15 | N18 | H181 | 179.7° | 179.7° |
| C14 | C15 | N18 | H182 | 60.2° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C21 | C26 | C25 | 0.4° | 0.5° |
| C22 | C21 | C26 | H26 | 179.6° | 179.7° |
| C26 | C21 | C22 | C23 | 0.4° | 0.3° |
| C26 | C21 | C22 | H22 | 179.5° | 179.8° |
| C21 | C26 | C25 | C24 | 0.2° | 0.4° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C21 | C26 | C25 | H25 | 179.8° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | C27 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| C23 | C24 | C25 | C27 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C23 | C24 | C27 | N27 | 153.4° | 146.2° |
| H23 | C23 | C24 | C25 | 180.0° | 180.0° |
| H23 | C23 | C24 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 179.8° |
| C25 | C24 | C27 | N27 | 26.4° | 33.8° |
| C27 | C24 | C25 | C26 | 179.8° | 179.8° |
| C27 | C24 | C25 | H25 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
