1VJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O3 | sing | 1.45Å | 1.46Å | |
| O3 | C4 | sing | 1.34Å | 1.35Å | |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| C4 | O5 | doub | 1.21Å | 1.21Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C8 | sing | 1.36Å | 1.40Å | |
| O15 | C14 | doub | 1.21Å | 1.23Å | |
| C13 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.49Å | |
| C14 | C16 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N21 | C20 | sing | 1.39Å | 1.35Å | |
| C16 | C20 | sing | 1.48Å | 1.43Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.30Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N19 | doub | 1.31Å | 1.30Å | Aromatic |
| N17 | O18 | sing | 1.21Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N19 | O18 | sing | 1.21Å | 1.35Å | Aromatic |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.08Å | 1.08Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| N21 | H34 | sing | 0.97Å | 1.00Å | |
| N21 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 108.7° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H24 | 109.4° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C1 | C2 | H25 | 109.7° | 109.5° |
| C1 | C2 | H26 | 109.7° | 109.5° |
| C2 | O3 | C4 | 117.2° | 117.0° |
| O3 | C2 | H25 | 109.7° | 109.4° |
| O3 | C2 | H26 | 109.7° | 109.5° |
| O3 | C4 | C6 | 110.2° | 120.0° |
| O3 | C4 | O5 | 124.7° | 120.0° |
| C6 | C4 | O5 | 125.1° | 120.0° |
| C4 | C6 | O7 | 112.4° | 109.5° |
| C4 | C6 | H28 | 108.8° | 109.4° |
| C4 | C6 | H27 | 108.7° | 109.5° |
| C6 | O7 | C8 | 117.1° | 117.0° |
| O7 | C6 | H28 | 108.7° | 109.5° |
| O7 | C6 | H27 | 108.8° | 109.5° |
| O7 | C8 | C13 | 121.3° | 120.0° |
| O7 | C8 | C9 | 118.3° | 120.0° |
| O15 | C14 | C12 | 118.4° | 120.0° |
| O15 | C14 | C16 | 118.9° | 120.0° |
| C8 | C13 | C12 | 120.4° | 119.8° |
| C13 | C8 | C9 | 120.4° | 120.1° |
| C8 | C13 | H32 | 119.8° | 120.1° |
| C13 | C12 | C14 | 117.5° | 120.1° |
| C13 | C12 | C11 | 119.1° | 119.8° |
| C12 | C13 | H32 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.2° |
| C8 | C9 | H29 | 120.1° | 119.9° |
| C12 | C14 | C16 | 122.7° | 120.0° |
| C14 | C12 | C11 | 123.4° | 120.1° |
| C14 | C16 | C20 | 127.8° | 128.7° |
| C14 | C16 | N17 | 124.0° | 128.8° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C12 | C11 | H31 | 119.9° | 120.0° |
| N21 | C20 | C16 | 127.8° | 128.8° |
| N21 | C20 | N19 | 122.7° | 128.7° |
| C20 | N21 | H34 | 109.5° | 120.0° |
| C20 | N21 | H33 | 109.4° | 120.0° |
| C20 | C16 | N17 | 108.1° | 102.5° |
| C16 | C20 | N19 | 109.5° | 102.5° |
| C16 | N17 | O18 | 105.0° | 109.4° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C9 | C10 | H30 | 119.9° | 119.9° |
| C10 | C9 | H29 | 120.1° | 119.9° |
| C20 | N19 | O18 | 105.3° | 109.5° |
| N17 | O18 | N19 | 112.0° | 116.1° |
| C11 | C10 | H30 | 119.9° | 119.9° |
| C10 | C11 | H31 | 119.9° | 120.1° |
| H22 | C1 | H24 | 109.5° | 109.4° |
| H22 | C1 | H23 | 109.4° | 109.4° |
| H24 | C1 | H23 | 109.5° | 109.5° |
| H25 | C2 | H26 | 109.5° | 109.5° |
| H28 | C6 | H27 | 109.5° | 109.5° |
| H34 | N21 | H33 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H25 | 119.9° | 120.0° |
| C1 | C2 | O3 | H26 | 119.9° | 120.0° |
| C1 | C2 | O3 | C4 | 176.6° | 180.0° |
| C2 | C1 | H22 | H24 | 120.0° | 120.0° |
| C2 | C1 | H22 | H23 | 120.0° | 120.1° |
| C2 | C1 | H24 | H23 | 120.0° | 120.1° |
| C1 | C2 | H25 | H26 | 120.4° | 120.0° |
| C2 | O3 | C4 | C6 | 174.9° | 180.0° |
| C2 | O3 | C4 | O5 | 5.1° | 0.0° |
| O3 | C2 | C1 | H22 | 180.0° | 60.0° |
| O3 | C2 | C1 | H24 | 60.0° | 60.0° |
| O3 | C2 | C1 | H23 | 60.0° | 180.0° |
| O3 | C2 | H25 | H26 | 120.4° | 120.0° |
| O3 | C4 | C6 | O5 | 180.0° | 179.9° |
| O3 | C4 | C6 | O7 | 179.4° | 180.0° |
| C4 | O3 | C2 | H25 | 56.7° | 60.0° |
| C4 | O3 | C2 | H26 | 63.5° | 60.0° |
| O3 | C4 | C6 | H28 | 59.0° | 60.0° |
| O3 | C4 | C6 | H27 | 60.1° | 60.0° |
| C4 | C6 | O7 | H28 | 120.4° | 120.0° |
| C4 | C6 | O7 | H27 | 120.4° | 120.0° |
| C4 | C6 | O7 | C8 | 97.8° | 180.0° |
| C4 | C6 | H28 | H27 | 118.7° | 120.0° |
| O5 | C4 | C6 | O7 | 0.6° | 0.0° |
| O5 | C4 | C6 | H28 | 121.0° | 120.0° |
| O5 | C4 | C6 | H27 | 119.9° | 120.0° |
| C6 | O7 | C8 | C13 | 45.2° | 179.7° |
| C6 | O7 | C8 | C9 | 135.0° | 0.0° |
| O7 | C6 | H28 | H27 | 118.7° | 120.0° |
| O7 | C8 | C13 | C9 | 179.8° | 179.7° |
| O7 | C8 | C13 | C12 | 179.9° | 179.7° |
| O7 | C8 | C9 | C10 | 179.9° | 179.7° |
| C8 | O7 | C6 | H28 | 22.7° | 60.0° |
| C8 | O7 | C6 | H27 | 141.8° | 60.0° |
| O7 | C8 | C13 | H32 | 0.1° | 0.3° |
| O7 | C8 | C9 | H29 | 0.1° | 0.3° |
| O15 | C14 | C12 | C13 | 11.2° | 0.0° |
| O15 | C14 | C12 | C16 | 180.0° | 180.0° |
| O15 | C14 | C12 | C11 | 168.8° | 180.0° |
| O15 | C14 | C16 | C20 | 22.3° | 0.0° |
| O15 | C14 | C16 | N17 | 157.5° | 179.7° |
| C8 | C13 | C12 | H32 | 180.0° | 180.0° |
| C8 | C13 | C12 | C14 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C13 | C8 | C9 | H29 | 179.9° | 180.0° |
| C12 | C13 | C8 | C9 | 0.2° | 0.0° |
| C13 | C12 | C14 | C11 | 180.0° | 180.0° |
| C13 | C12 | C14 | C16 | 168.8° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H31 | 180.0° | 180.0° |
| C8 | C9 | C10 | H29 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H30 | 179.9° | 180.0° |
| C9 | C8 | C13 | H32 | 179.9° | 180.0° |
| C12 | C14 | C16 | C20 | 157.7° | 180.0° |
| C12 | C14 | C16 | N17 | 22.5° | 0.3° |
| C14 | C12 | C11 | C10 | 180.0° | 180.0° |
| C14 | C12 | C11 | H31 | 0.0° | 0.0° |
| C14 | C12 | C13 | H32 | 0.1° | 0.0° |
| C16 | C14 | C12 | C11 | 11.2° | 0.0° |
| C14 | C16 | C20 | N21 | 0.2° | 0.0° |
| C14 | C16 | C20 | N17 | 179.8° | 179.8° |
| C14 | C16 | C20 | N19 | 179.9° | 179.9° |
| C14 | C16 | N17 | O18 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H31 | 180.0° | 180.0° |
| C12 | C11 | C10 | H30 | 180.0° | 180.0° |
| C11 | C12 | C13 | H32 | 179.9° | 180.0° |
| N21 | C20 | C16 | N19 | 180.0° | 179.9° |
| N21 | C20 | C16 | N17 | 180.0° | 179.7° |
| N21 | C20 | N19 | O18 | 180.0° | 179.7° |
| C20 | N21 | H34 | H33 | 120.0° | 180.0° |
| C20 | C16 | N17 | O18 | 0.0° | 0.2° |
| C16 | C20 | N19 | O18 | 0.0° | 0.4° |
| C16 | C20 | N21 | H34 | 180.0° | 0.0° |
| C16 | C20 | N21 | H33 | 60.0° | 180.0° |
| N17 | C16 | C20 | N19 | 0.0° | 0.3° |
| C16 | N17 | O18 | N19 | 0.0° | 0.0° |
| C9 | C10 | C11 | H30 | 180.0° | 180.0° |
| C9 | C10 | C11 | H31 | 180.0° | 180.0° |
| C20 | N19 | O18 | N17 | 0.0° | 0.3° |
| N19 | C20 | N21 | H34 | 0.0° | 179.9° |
| N19 | C20 | N21 | H33 | 120.0° | 0.1° |
| C11 | C10 | C9 | H29 | 180.0° | 180.0° |
| H22 | C1 | H24 | H23 | 120.0° | 119.9° |
| H22 | C1 | C2 | H25 | 60.1° | 60.0° |
| H22 | C1 | C2 | H26 | 60.1° | 180.0° |
| H24 | C1 | C2 | H25 | 59.9° | 179.9° |
| H24 | C1 | C2 | H26 | 179.8° | 60.1° |
| H23 | C1 | C2 | H25 | 179.9° | 60.0° |
| H23 | C1 | C2 | H26 | 59.9° | 60.0° |
| H30 | C10 | C11 | H31 | 0.0° | 0.0° |
| H30 | C10 | C9 | H29 | 0.1° | 0.1° |
