X76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C10 | sing | 1.35Å | 1.38Å | |
| O17 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | C05 | sing | 1.47Å | 1.39Å | |
| C05 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| N01 | C06 | sing | 1.39Å | 1.30Å | |
| N01 | C11 | sing | 1.46Å | 1.50Å | |
| C06 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C09 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| N03 | C14 | doub | 1.32Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H211 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C10 | O17 | 118.6° | 120.0° |
| N02 | C10 | C05 | 119.7° | 120.0° |
| C10 | N02 | H102 | 120.0° | 120.1° |
| C10 | N02 | H202 | 120.0° | 120.0° |
| O17 | C10 | C05 | 121.6° | 120.1° |
| C10 | C05 | C04 | 118.8° | 120.2° |
| C10 | C05 | C06 | 122.2° | 120.2° |
| C04 | C05 | C06 | 119.0° | 119.6° |
| C05 | C04 | C09 | 121.1° | 120.0° |
| C05 | C04 | H04 | 119.5° | 120.0° |
| C05 | C06 | N01 | 119.7° | 120.2° |
| C05 | C06 | C07 | 118.9° | 119.7° |
| C04 | C09 | C08 | 120.2° | 120.4° |
| C09 | C04 | H04 | 119.5° | 120.0° |
| C04 | C09 | H09 | 119.9° | 119.9° |
| C06 | N01 | C11 | 124.5° | 120.0° |
| N01 | C06 | C07 | 121.5° | 120.2° |
| C06 | N01 | HN01 | 104.7° | 120.0° |
| N01 | C11 | C12 | 111.5° | 109.5° |
| C11 | N01 | HN01 | 104.8° | 120.1° |
| N01 | C11 | H111 | 108.8° | 109.5° |
| N01 | C11 | H211 | 108.8° | 109.5° |
| C06 | C07 | C08 | 121.0° | 120.1° |
| C06 | C07 | H07 | 119.5° | 120.0° |
| C11 | C12 | C13 | 122.0° | 120.4° |
| C11 | C12 | C16 | 120.3° | 120.4° |
| C12 | C11 | H111 | 108.8° | 109.4° |
| C12 | C11 | H211 | 108.8° | 109.5° |
| C09 | C08 | C07 | 119.9° | 120.4° |
| C09 | C08 | H08 | 120.0° | 119.9° |
| C08 | C09 | H09 | 119.9° | 119.8° |
| C12 | C13 | N03 | 123.2° | 120.8° |
| C13 | C12 | C16 | 117.7° | 119.2° |
| C12 | C13 | H13 | 118.4° | 119.6° |
| C13 | N03 | C14 | 117.7° | 121.8° |
| N03 | C13 | H13 | 118.4° | 119.6° |
| C08 | C07 | H07 | 119.5° | 119.9° |
| C07 | C08 | H08 | 120.1° | 119.7° |
| C12 | C16 | C15 | 120.4° | 118.4° |
| C12 | C16 | H16 | 119.8° | 120.8° |
| N03 | C14 | C15 | 123.2° | 120.7° |
| N03 | C14 | H14 | 118.4° | 119.7° |
| C16 | C15 | C14 | 117.8° | 119.2° |
| C16 | C15 | H15 | 121.1° | 120.4° |
| C15 | C16 | H16 | 119.8° | 120.8° |
| C15 | C14 | H14 | 118.4° | 119.6° |
| C14 | C15 | H15 | 121.1° | 120.4° |
| H102 | N02 | H202 | 120.0° | 120.0° |
| H111 | C11 | H211 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C10 | O17 | C05 | 179.2° | 179.9° |
| N02 | C10 | C05 | C04 | 32.2° | 5.9° |
| N02 | C10 | C05 | C06 | 147.5° | 174.2° |
| C10 | N02 | H102 | H202 | 180.0° | 179.9° |
| O17 | C10 | C05 | C04 | 148.6° | 174.1° |
| O17 | C10 | C05 | C06 | 31.8° | 5.9° |
| O17 | C10 | N02 | H102 | 0.0° | 180.0° |
| O17 | C10 | N02 | H202 | 180.0° | 0.1° |
| C10 | C05 | C04 | C06 | 179.6° | 180.0° |
| C10 | C05 | C04 | C09 | 179.6° | 179.9° |
| C10 | C05 | C06 | N01 | 0.4° | 0.1° |
| C10 | C05 | C06 | C07 | 179.4° | 180.0° |
| C05 | C10 | N02 | H102 | 179.3° | 0.1° |
| C05 | C10 | N02 | H202 | 0.7° | 180.0° |
| C10 | C05 | C04 | H04 | 0.4° | 0.3° |
| C05 | C04 | C09 | H04 | 180.0° | 179.8° |
| C04 | C05 | C06 | N01 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C04 | C09 | C08 | 0.1° | 0.1° |
| C05 | C04 | C09 | H09 | 179.9° | 179.7° |
| C06 | C05 | C04 | C09 | 0.1° | 0.0° |
| C05 | C06 | N01 | C07 | 179.9° | 179.9° |
| C05 | C06 | N01 | C11 | 170.2° | 174.4° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | N01 | HN01 | 69.8° | 6.0° |
| C06 | C05 | C04 | H04 | 180.0° | 179.8° |
| C05 | C06 | C07 | H07 | 179.8° | 179.9° |
| C04 | C09 | C08 | H09 | 180.0° | 179.6° |
| C04 | C09 | C08 | C07 | 0.1° | 0.1° |
| C04 | C09 | C08 | H08 | 179.9° | 180.0° |
| C06 | N01 | C11 | HN01 | 120.0° | 179.6° |
| C06 | N01 | C11 | C12 | 85.9° | 180.0° |
| N01 | C06 | C07 | C08 | 180.0° | 179.9° |
| N01 | C06 | C07 | H07 | 0.0° | 0.0° |
| C06 | N01 | C11 | H111 | 154.1° | 60.1° |
| C06 | N01 | C11 | H211 | 34.1° | 60.0° |
| C11 | N01 | C06 | C07 | 9.6° | 5.6° |
| N01 | C11 | C12 | H111 | 120.0° | 120.0° |
| N01 | C11 | C12 | H211 | 120.0° | 120.1° |
| N01 | C11 | C12 | C13 | 49.2° | 90.0° |
| N01 | C11 | C12 | C16 | 130.6° | 90.0° |
| N01 | C11 | H111 | H211 | 119.2° | 120.1° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C07 | C06 | N01 | HN01 | 110.4° | 174.1° |
| C06 | C07 | C08 | H08 | 179.9° | 180.0° |
| C11 | C12 | C13 | C16 | 179.8° | 180.0° |
| C11 | C12 | C13 | N03 | 179.8° | 180.0° |
| C11 | C12 | C16 | C15 | 179.9° | 179.9° |
| C12 | C11 | N01 | HN01 | 34.1° | 0.3° |
| C12 | C11 | H111 | H211 | 119.2° | 120.0° |
| C11 | C12 | C13 | H13 | 0.3° | 0.1° |
| C11 | C12 | C16 | H16 | 0.1° | 0.0° |
| C09 | C08 | C07 | H08 | 180.0° | 179.9° |
| C08 | C09 | C04 | H04 | 179.9° | 179.7° |
| C09 | C08 | C07 | H07 | 179.9° | 180.0° |
| C12 | C13 | N03 | H13 | 180.0° | 180.0° |
| C12 | C13 | N03 | C14 | 0.1° | 0.0° |
| C13 | C12 | C16 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H111 | 70.8° | 150.0° |
| C13 | C12 | C11 | H211 | 169.2° | 30.1° |
| C13 | C12 | C16 | H16 | 180.0° | 179.9° |
| N03 | C13 | C12 | C16 | 0.1° | 0.0° |
| C13 | N03 | C14 | C15 | 0.1° | 0.0° |
| C13 | N03 | C14 | H14 | 179.9° | 180.0° |
| C07 | C08 | C09 | H09 | 179.9° | 179.7° |
| C12 | C16 | C15 | H16 | 180.0° | 179.9° |
| C12 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C12 | C11 | H111 | 109.4° | 30.0° |
| C16 | C12 | C11 | H211 | 10.6° | 150.0° |
| C16 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C16 | C15 | H15 | 179.9° | 179.9° |
| N03 | C14 | C15 | C16 | 0.0° | 0.0° |
| N03 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | N03 | C13 | H13 | 179.8° | 180.0° |
| N03 | C14 | C15 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| HN01 | N01 | C11 | H111 | 85.9° | 120.3° |
| HN01 | N01 | C11 | H211 | 154.1° | 119.7° |
| H04 | C04 | C09 | H09 | 0.1° | 0.1° |
| H07 | C07 | C08 | H08 | 0.1° | 0.1° |
| H08 | C08 | C09 | H09 | 0.1° | 0.3° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
