XKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.21Å | 1.26Å | |
| O09 | C07 | sing | 1.43Å | 1.40Å | |
| C04 | O03 | sing | 1.43Å | 1.43Å | |
| O03 | C13 | sing | 1.36Å | 1.39Å | |
| C16 | O17 | sing | 1.34Å | 1.27Å | |
| C16 | C15 | sing | 1.51Å | 1.58Å | |
| C05 | C06 | sing | 1.53Å | 1.56Å | |
| C05 | C14 | sing | 1.51Å | 1.55Å | |
| C07 | C15 | sing | 1.53Å | 1.56Å | |
| C07 | C06 | sing | 1.53Å | 1.59Å | |
| C07 | C08 | sing | 1.51Å | 1.58Å | |
| O19 | C08 | doub | 1.21Å | 1.27Å | |
| C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | O20 | sing | 1.34Å | 1.26Å | |
| N01 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C02 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| O09 | H15 | sing | 0.97Å | 0.95Å | |
| O17 | H16 | sing | 0.97Å | 0.95Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 120.5° | 120.0° |
| O18 | C16 | C15 | 120.6° | 120.0° |
| O09 | C07 | C15 | 109.2° | 109.5° |
| O09 | C07 | C06 | 106.8° | 109.5° |
| O09 | C07 | C08 | 111.5° | 109.4° |
| C07 | O09 | H15 | 109.5° | 114.0° |
| C04 | O03 | C13 | 118.9° | 117.0° |
| O03 | C04 | H7 | 109.5° | 109.5° |
| O03 | C04 | H8 | 109.5° | 109.4° |
| O03 | C04 | H9 | 109.5° | 109.5° |
| O03 | C13 | C14 | 119.7° | 119.7° |
| O03 | C13 | N01 | 118.5° | 119.6° |
| O17 | C16 | C15 | 118.9° | 120.0° |
| C16 | O17 | H16 | 109.5° | 117.0° |
| C16 | C15 | C07 | 113.8° | 109.5° |
| C16 | C15 | H2 | 108.4° | 109.5° |
| C16 | C15 | H3 | 108.4° | 109.5° |
| C06 | C05 | C14 | 115.2° | 109.4° |
| C05 | C06 | C07 | 116.5° | 109.5° |
| C06 | C05 | H10 | 108.0° | 109.5° |
| C06 | C05 | H11 | 108.0° | 109.4° |
| C05 | C06 | H12 | 107.7° | 109.5° |
| C05 | C06 | H13 | 107.7° | 109.5° |
| C05 | C14 | C13 | 121.6° | 120.4° |
| C05 | C14 | C11 | 122.5° | 120.4° |
| C14 | C05 | H10 | 108.0° | 109.5° |
| C14 | C05 | H11 | 108.0° | 109.5° |
| C15 | C07 | C06 | 110.7° | 109.5° |
| C15 | C07 | C08 | 109.3° | 109.4° |
| C07 | C15 | H2 | 108.4° | 109.5° |
| C07 | C15 | H3 | 108.4° | 109.4° |
| C06 | C07 | C08 | 109.2° | 109.5° |
| C07 | C06 | H12 | 107.7° | 109.5° |
| C07 | C06 | H13 | 107.7° | 109.4° |
| C07 | C08 | O19 | 116.6° | 120.0° |
| C07 | C08 | O20 | 119.7° | 120.0° |
| O19 | C08 | O20 | 123.7° | 120.0° |
| C14 | C13 | N01 | 121.8° | 120.6° |
| C13 | C14 | C11 | 115.9° | 119.1° |
| C13 | N01 | C10 | 119.6° | 121.6° |
| C14 | C11 | C12 | 123.3° | 118.5° |
| C14 | C11 | H14 | 118.3° | 120.8° |
| C08 | O20 | H17 | 109.5° | 117.0° |
| N01 | C10 | C12 | 124.2° | 120.8° |
| N01 | C10 | H1 | 117.9° | 119.6° |
| C11 | C12 | C10 | 115.1° | 119.3° |
| C11 | C12 | C02 | 123.8° | 120.4° |
| C12 | C11 | H14 | 118.3° | 120.7° |
| C10 | C12 | C02 | 121.1° | 120.4° |
| C12 | C10 | H1 | 117.9° | 119.6° |
| C12 | C02 | H4 | 109.5° | 109.5° |
| C12 | C02 | H5 | 109.5° | 109.5° |
| C12 | C02 | H6 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.4° | 109.5° |
| H4 | C02 | H6 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C15 | 179.8° | 180.0° |
| O18 | C16 | C15 | C07 | 33.4° | 0.0° |
| O18 | C16 | C15 | H2 | 87.2° | 120.0° |
| O18 | C16 | C15 | H3 | 154.0° | 120.0° |
| O18 | C16 | O17 | H16 | 0.0° | 0.0° |
| O09 | C07 | C15 | C16 | 67.2° | 60.0° |
| O09 | C07 | C06 | C05 | 39.3° | 65.0° |
| O09 | C07 | C15 | C06 | 117.4° | 120.0° |
| O09 | C07 | C15 | C08 | 122.3° | 119.9° |
| O09 | C07 | C06 | C08 | 120.7° | 120.0° |
| O09 | C07 | C08 | O19 | 23.8° | 0.0° |
| O09 | C07 | C08 | O20 | 155.9° | 180.0° |
| O09 | C07 | C15 | H2 | 53.5° | 60.1° |
| O09 | C07 | C15 | H3 | 172.2° | 180.0° |
| O09 | C07 | C06 | H12 | 81.7° | 55.0° |
| O09 | C07 | C06 | H13 | 160.3° | 175.0° |
| C04 | O03 | C13 | C14 | 152.4° | 180.0° |
| C04 | O03 | C13 | N01 | 28.1° | 0.2° |
| O03 | C04 | H7 | H8 | 120.0° | 120.0° |
| O03 | C04 | H7 | H9 | 120.0° | 120.0° |
| O03 | C04 | H8 | H9 | 120.0° | 119.9° |
| O03 | C13 | C14 | C05 | 0.7° | 0.2° |
| O03 | C13 | C14 | N01 | 179.4° | 179.8° |
| O03 | C13 | C14 | C11 | 179.8° | 180.0° |
| O03 | C13 | N01 | C10 | 179.9° | 179.8° |
| C13 | O03 | C04 | H7 | 180.0° | 180.0° |
| C13 | O03 | C04 | H8 | 60.0° | 59.9° |
| C13 | O03 | C04 | H9 | 60.0° | 60.0° |
| O17 | C16 | C15 | C07 | 146.8° | 180.0° |
| O17 | C16 | C15 | H2 | 92.6° | 60.0° |
| O17 | C16 | C15 | H3 | 26.2° | 60.0° |
| C16 | C15 | C07 | H2 | 120.7° | 120.0° |
| C16 | C15 | C07 | H3 | 120.6° | 120.0° |
| C16 | C15 | C07 | C06 | 50.2° | 180.0° |
| C16 | C15 | C07 | C08 | 170.5° | 60.0° |
| C16 | C15 | H2 | H3 | 118.0° | 120.0° |
| C15 | C16 | O17 | H16 | 179.8° | 180.0° |
| C06 | C05 | C14 | H10 | 120.8° | 120.0° |
| C06 | C05 | C14 | H11 | 120.8° | 120.0° |
| C05 | C06 | C07 | C15 | 158.2° | 175.0° |
| C05 | C06 | C07 | H12 | 121.0° | 120.0° |
| C05 | C06 | C07 | H13 | 121.0° | 120.0° |
| C05 | C06 | C07 | C08 | 81.5° | 55.0° |
| C06 | C05 | C14 | C13 | 107.8° | 80.0° |
| C06 | C05 | C14 | C11 | 71.2° | 100.3° |
| C06 | C05 | H10 | H11 | 117.4° | 120.0° |
| C05 | C06 | H12 | H13 | 116.8° | 120.0° |
| C14 | C05 | C06 | C07 | 91.1° | 180.0° |
| C05 | C14 | C13 | C11 | 179.1° | 179.7° |
| C05 | C14 | C13 | N01 | 179.8° | 180.0° |
| C05 | C14 | C11 | C12 | 179.6° | 179.8° |
| C14 | C05 | H10 | H11 | 117.4° | 120.1° |
| C14 | C05 | C06 | H12 | 147.8° | 60.0° |
| C14 | C05 | C06 | H13 | 29.9° | 60.0° |
| C05 | C14 | C11 | H14 | 0.4° | 0.3° |
| C15 | C07 | C06 | C08 | 120.4° | 120.0° |
| C15 | C07 | C08 | O19 | 97.2° | 120.0° |
| C15 | C07 | C08 | O20 | 83.2° | 60.1° |
| C07 | C15 | H2 | H3 | 118.0° | 119.9° |
| C15 | C07 | C06 | H12 | 37.2° | 65.0° |
| C15 | C07 | C06 | H13 | 80.8° | 55.0° |
| C15 | C07 | O09 | H15 | 110.1° | 60.1° |
| C06 | C07 | C08 | O19 | 141.6° | 120.0° |
| C06 | C07 | C08 | O20 | 38.0° | 60.0° |
| C06 | C07 | C15 | H2 | 170.9° | 60.0° |
| C06 | C07 | C15 | H3 | 70.4° | 59.9° |
| C07 | C06 | C05 | H10 | 148.0° | 60.0° |
| C07 | C06 | C05 | H11 | 29.7° | 60.0° |
| C07 | C06 | H12 | H13 | 116.8° | 120.0° |
| C06 | C07 | O09 | H15 | 130.1° | 60.0° |
| C07 | C08 | O19 | O20 | 179.6° | 180.0° |
| C08 | C07 | C15 | H2 | 68.8° | 180.0° |
| C08 | C07 | C15 | H3 | 49.9° | 60.1° |
| C08 | C07 | C06 | H12 | 157.5° | 175.0° |
| C08 | C07 | C06 | H13 | 39.6° | 65.0° |
| C08 | C07 | O09 | H15 | 10.9° | 180.0° |
| C07 | C08 | O20 | H17 | 179.6° | 180.0° |
| O19 | C08 | O20 | H17 | 0.0° | 0.0° |
| C14 | C13 | N01 | C10 | 0.7° | 0.0° |
| C13 | C14 | C11 | C12 | 0.5° | 0.5° |
| C13 | C14 | C05 | H10 | 131.4° | 160.0° |
| C13 | C14 | C05 | H11 | 13.0° | 40.0° |
| C13 | C14 | C11 | H14 | 179.5° | 180.0° |
| N01 | C13 | C14 | C11 | 0.7° | 0.2° |
| C13 | N01 | C10 | C12 | 0.5° | 0.0° |
| C13 | N01 | C10 | H1 | 179.5° | 179.7° |
| C14 | C11 | C12 | H14 | 180.0° | 179.5° |
| C14 | C11 | C12 | C10 | 0.3° | 0.5° |
| C14 | C11 | C12 | C02 | 179.7° | 179.5° |
| C11 | C14 | C05 | H10 | 49.6° | 19.7° |
| C11 | C14 | C05 | H11 | 167.9° | 139.8° |
| N01 | C10 | C12 | C11 | 0.3° | 0.2° |
| N01 | C10 | C12 | H1 | 180.0° | 179.7° |
| N01 | C10 | C12 | C02 | 179.8° | 179.7° |
| C11 | C12 | C10 | C02 | 180.0° | 179.9° |
| C11 | C12 | C10 | H1 | 179.7° | 180.0° |
| C11 | C12 | C02 | H4 | 90.0° | 90.0° |
| C11 | C12 | C02 | H5 | 150.0° | 30.0° |
| C11 | C12 | C02 | H6 | 30.0° | 150.0° |
| C10 | C12 | C02 | H4 | 90.0° | 90.0° |
| C10 | C12 | C02 | H5 | 30.0° | 150.0° |
| C10 | C12 | C02 | H6 | 150.0° | 30.0° |
| C10 | C12 | C11 | H14 | 179.7° | 180.0° |
| C02 | C12 | C10 | H1 | 0.2° | 0.1° |
| C12 | C02 | H4 | H5 | 120.0° | 120.0° |
| C12 | C02 | H4 | H6 | 120.0° | 120.0° |
| C12 | C02 | H5 | H6 | 120.0° | 120.0° |
| C02 | C12 | C11 | H14 | 0.3° | 0.1° |
| H4 | C02 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C05 | C06 | H12 | 27.0° | 60.0° |
| H10 | C05 | C06 | H13 | 90.9° | 179.9° |
| H11 | C05 | C06 | H12 | 91.3° | 180.0° |
| H11 | C05 | C06 | H13 | 150.7° | 59.9° |
