EWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | O4 | sing | 1.37Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.33Å | Aromatic |
| O4 | CC | sing | 1.44Å | 1.44Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| O2 | CB | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N7 | doub | 1.34Å | 1.34Å | Aromatic |
| C17 | C9 | sing | 1.41Å | 1.33Å | Aromatic |
| C17 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.36Å | |
| CC | O3 | sing | 1.44Å | 1.44Å | |
| C4 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C5 | sing | 1.51Å | 1.39Å | |
| N7 | C8 | sing | 1.32Å | 1.40Å | Aromatic |
| N7 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H71 | sing | 1.09Å | 1.10Å | |
| C5 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CC | HC2 | sing | 1.09Å | 1.10Å | |
| CC | HC1 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | O1 | C2 | 114.1° | 117.0° |
| O1 | CA | HA2 | 109.5° | 109.5° |
| O1 | CA | HA1 | 109.5° | 109.5° |
| O1 | CA | HA3 | 109.5° | 109.4° |
| O1 | C2 | C1 | 123.6° | 119.9° |
| O1 | C2 | C3 | 115.8° | 120.0° |
| C11 | C12 | C18 | 117.8° | 119.8° |
| C12 | C11 | C10 | 121.0° | 121.1° |
| C11 | C12 | H12 | 121.1° | 120.1° |
| C12 | C11 | H11 | 119.5° | 119.5° |
| C12 | C18 | C13 | 121.0° | 122.3° |
| C12 | C18 | C17 | 118.5° | 119.8° |
| C18 | C12 | H12 | 121.1° | 120.1° |
| C11 | C10 | O4 | 128.0° | 130.8° |
| C11 | C10 | C9 | 121.1° | 120.6° |
| C10 | C11 | H11 | 119.5° | 119.4° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C2 | C1 | C15 | 120.1° | 119.5° |
| C2 | C1 | H1 | 120.0° | 120.2° |
| C2 | C3 | O2 | 115.8° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C1 | C15 | C14 | 120.1° | 120.8° |
| C1 | C15 | C16 | 119.7° | 120.2° |
| C15 | C1 | H1 | 119.9° | 120.3° |
| C18 | C13 | C14 | 120.0° | 119.0° |
| C13 | C18 | C17 | 120.5° | 117.9° |
| C18 | C13 | H13 | 120.0° | 120.5° |
| C13 | C14 | C15 | 120.8° | 119.1° |
| C13 | C14 | N7 | 119.7° | 121.5° |
| C14 | C13 | H13 | 120.0° | 120.5° |
| C18 | C17 | C9 | 120.9° | 119.2° |
| C18 | C17 | C8 | 118.5° | 118.8° |
| O4 | C10 | C9 | 110.7° | 108.6° |
| C10 | O4 | CC | 105.8° | 105.4° |
| C10 | C9 | C17 | 120.7° | 119.5° |
| C10 | C9 | O3 | 110.3° | 108.9° |
| O4 | CC | O3 | 105.2° | 103.6° |
| O4 | CC | HC2 | 110.5° | 110.6° |
| O4 | CC | HC1 | 110.5° | 110.7° |
| C3 | O2 | CB | 114.0° | 117.0° |
| O2 | C3 | C4 | 124.0° | 119.9° |
| O2 | CB | HB3 | 109.5° | 109.5° |
| O2 | CB | HB2 | 109.5° | 109.5° |
| O2 | CB | HB1 | 109.5° | 109.5° |
| C3 | C4 | C16 | 119.9° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.1° | 119.0° |
| C15 | C14 | N7 | 119.3° | 119.4° |
| C15 | C16 | C4 | 120.2° | 120.2° |
| C15 | C16 | C5 | 120.7° | 118.9° |
| C14 | N7 | C8 | 121.2° | 121.6° |
| C14 | N7 | C6 | 118.7° | 120.6° |
| C9 | C17 | C8 | 120.7° | 122.0° |
| C17 | C9 | O3 | 128.6° | 131.6° |
| C17 | C8 | N7 | 120.0° | 121.0° |
| C17 | C8 | H8 | 120.0° | 119.5° |
| C9 | O3 | CC | 106.1° | 105.4° |
| O3 | CC | HC2 | 110.5° | 110.7° |
| O3 | CC | HC1 | 110.5° | 110.6° |
| C4 | C16 | C5 | 118.9° | 121.0° |
| C16 | C4 | H4 | 120.0° | 120.0° |
| C16 | C5 | C6 | 109.8° | 109.7° |
| C16 | C5 | H71 | 109.4° | 109.4° |
| C16 | C5 | H72 | 109.4° | 109.5° |
| C8 | N7 | C6 | 120.1° | 117.8° |
| N7 | C8 | H8 | 120.0° | 119.5° |
| N7 | C6 | C5 | 109.5° | 111.3° |
| N7 | C6 | H61 | 109.4° | 109.1° |
| N7 | C6 | H62 | 109.5° | 109.0° |
| C6 | C5 | H71 | 109.4° | 109.4° |
| C6 | C5 | H72 | 109.4° | 109.4° |
| C5 | C6 | H61 | 109.5° | 109.1° |
| C5 | C6 | H62 | 109.4° | 109.1° |
| H71 | C5 | H72 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.1° |
| HB3 | CB | HB2 | 109.5° | 109.5° |
| HB3 | CB | HB1 | 109.5° | 109.4° |
| HB2 | CB | HB1 | 109.4° | 109.5° |
| HC2 | CC | HC1 | 109.5° | 110.5° |
| HA2 | CA | HA1 | 109.4° | 109.5° |
| HA2 | CA | HA3 | 109.4° | 109.4° |
| HA1 | CA | HA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | O1 | C2 | C1 | 9.6° | 0.0° |
| CA | O1 | C2 | C3 | 178.9° | 179.9° |
| O1 | CA | HA2 | HA1 | 120.0° | 120.1° |
| O1 | CA | HA2 | HA3 | 120.0° | 119.9° |
| O1 | CA | HA1 | HA3 | 120.0° | 119.9° |
| O1 | C2 | C1 | C3 | 171.1° | 179.9° |
| O1 | C2 | C1 | C15 | 168.3° | 180.0° |
| O1 | C2 | C3 | O2 | 14.5° | 0.3° |
| O1 | C2 | C3 | C4 | 169.7° | 179.8° |
| O1 | C2 | C1 | H1 | 11.6° | 0.1° |
| C2 | O1 | CA | HA2 | 180.0° | 180.0° |
| C2 | O1 | CA | HA1 | 60.0° | 59.9° |
| C2 | O1 | CA | HA3 | 60.0° | 60.0° |
| C11 | C12 | C18 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C18 | C13 | 178.5° | 179.0° |
| C11 | C12 | C18 | C17 | 1.9° | 0.9° |
| C12 | C11 | C10 | O4 | 174.3° | 179.8° |
| C12 | C11 | C10 | C9 | 1.4° | 0.4° |
| C18 | C12 | C11 | C10 | 0.2° | 0.2° |
| C12 | C18 | C13 | C17 | 179.6° | 179.9° |
| C12 | C18 | C13 | C14 | 177.1° | 179.4° |
| C12 | C18 | C17 | C9 | 2.9° | 1.1° |
| C12 | C18 | C17 | C8 | 177.0° | 178.5° |
| C12 | C18 | C13 | H13 | 2.9° | 0.3° |
| C18 | C12 | C11 | H11 | 179.8° | 179.9° |
| C11 | C10 | O4 | C9 | 173.5° | 179.8° |
| C11 | C10 | O4 | CC | 177.9° | 162.4° |
| C11 | C10 | C9 | C17 | 0.4° | 0.3° |
| C11 | C10 | C9 | O3 | 174.1° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C2 | C1 | C15 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | O2 | 173.7° | 179.8° |
| C1 | C2 | C3 | C4 | 2.1° | 0.1° |
| C2 | C1 | C15 | C14 | 173.3° | 179.6° |
| C2 | C1 | C15 | C16 | 2.1° | 0.4° |
| C3 | C2 | C1 | C15 | 2.8° | 0.1° |
| C2 | C3 | O2 | C4 | 175.6° | 179.9° |
| C2 | C3 | O2 | CB | 179.7° | 180.0° |
| C2 | C3 | C4 | C16 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 179.9° |
| C3 | C2 | C1 | H1 | 177.2° | 180.0° |
| C1 | C15 | C14 | C13 | 14.9° | 15.7° |
| C1 | C15 | C14 | C16 | 175.3° | 180.0° |
| C1 | C15 | C14 | N7 | 169.5° | 163.0° |
| C1 | C15 | C16 | C4 | 0.7° | 0.6° |
| C1 | C15 | C16 | C5 | 175.5° | 179.1° |
| C18 | C13 | C14 | H13 | 180.0° | 179.7° |
| C18 | C13 | C14 | C15 | 176.3° | 178.2° |
| C18 | C13 | C14 | N7 | 0.7° | 3.1° |
| C13 | C18 | C17 | C9 | 177.5° | 178.9° |
| C13 | C18 | C17 | C8 | 2.5° | 1.6° |
| C13 | C18 | C12 | H12 | 1.5° | 0.9° |
| C14 | C13 | C18 | C17 | 2.5° | 0.5° |
| C13 | C14 | C15 | N7 | 175.6° | 178.7° |
| C13 | C14 | C15 | C16 | 160.4° | 164.3° |
| C13 | C14 | N7 | C8 | 0.9° | 3.6° |
| C13 | C14 | N7 | C6 | 176.5° | 175.5° |
| C18 | C17 | C9 | C10 | 1.8° | 0.5° |
| C18 | C17 | C9 | C8 | 180.0° | 179.6° |
| C18 | C17 | C9 | O3 | 175.2° | 179.6° |
| C18 | C17 | C8 | N7 | 0.9° | 1.2° |
| C17 | C18 | C13 | H13 | 177.5° | 179.8° |
| C17 | C18 | C12 | H12 | 178.1° | 179.2° |
| C18 | C17 | C8 | H8 | 179.1° | 178.8° |
| O4 | C10 | C9 | C17 | 174.5° | 179.9° |
| O4 | C10 | C9 | O3 | 0.1° | 0.1° |
| C10 | O4 | CC | O3 | 13.3° | 27.1° |
| C10 | O4 | CC | HC2 | 132.7° | 145.7° |
| C10 | O4 | CC | HC1 | 106.0° | 91.5° |
| O4 | C10 | C11 | H11 | 5.7° | 0.2° |
| C9 | C10 | O4 | CC | 8.6° | 17.4° |
| C10 | C9 | C17 | O3 | 173.4° | 180.0° |
| C10 | C9 | C17 | C8 | 178.2° | 179.1° |
| C10 | C9 | O3 | CC | 8.6° | 17.2° |
| C9 | C10 | C11 | H11 | 178.6° | 179.5° |
| O4 | CC | O3 | C9 | 13.3° | 27.0° |
| O4 | CC | O3 | HC2 | 119.3° | 118.5° |
| O4 | CC | O3 | HC1 | 119.3° | 118.7° |
| O4 | CC | HC2 | HC1 | 122.0° | 123.0° |
| O2 | C3 | C4 | C16 | 174.7° | 180.0° |
| C3 | O2 | CB | HB3 | 180.0° | 59.9° |
| C3 | O2 | CB | HB2 | 60.0° | 180.0° |
| C3 | O2 | CB | HB1 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 5.3° | 0.0° |
| CB | O2 | C3 | C4 | 4.1° | 0.1° |
| O2 | CB | HB3 | HB2 | 120.0° | 120.0° |
| O2 | CB | HB3 | HB1 | 120.0° | 120.0° |
| O2 | CB | HB2 | HB1 | 120.0° | 120.0° |
| C3 | C4 | C16 | C15 | 0.1° | 0.4° |
| C3 | C4 | C16 | H4 | 180.0° | 180.0° |
| C3 | C4 | C16 | C5 | 174.9° | 179.3° |
| C14 | C15 | C16 | C4 | 174.6° | 179.4° |
| C14 | C15 | C16 | C5 | 0.2° | 0.9° |
| C15 | C14 | N7 | C8 | 174.7° | 177.7° |
| C15 | C14 | N7 | C6 | 7.9° | 3.1° |
| C15 | C14 | C13 | H13 | 3.7° | 1.5° |
| C14 | C15 | C1 | H1 | 6.7° | 0.3° |
| C16 | C15 | C14 | N7 | 15.2° | 17.0° |
| C15 | C16 | C4 | C5 | 174.9° | 179.7° |
| C15 | C16 | C5 | C6 | 33.7° | 34.6° |
| C15 | C16 | C5 | H71 | 86.4° | 85.4° |
| C15 | C16 | C5 | H72 | 153.7° | 154.7° |
| C15 | C16 | C4 | H4 | 179.9° | 179.6° |
| C16 | C15 | C1 | H1 | 177.9° | 179.7° |
| C14 | N7 | C8 | C17 | 0.8° | 1.4° |
| C14 | N7 | C8 | C6 | 177.3° | 179.2° |
| C14 | N7 | C6 | C5 | 41.3° | 38.1° |
| N7 | C14 | C13 | H13 | 179.3° | 177.2° |
| C14 | N7 | C6 | H61 | 78.7° | 158.6° |
| C14 | N7 | C6 | H62 | 161.3° | 82.2° |
| C14 | N7 | C8 | H8 | 179.2° | 178.6° |
| C17 | C9 | O3 | CC | 177.5° | 162.7° |
| C9 | C17 | C8 | N7 | 179.1° | 179.2° |
| C9 | C17 | C8 | H8 | 0.9° | 0.7° |
| C8 | C17 | C9 | O3 | 4.8° | 0.9° |
| C17 | C8 | N7 | H8 | 180.0° | 180.0° |
| C17 | C8 | N7 | C6 | 176.5° | 177.8° |
| C9 | O3 | CC | HC2 | 132.7° | 145.6° |
| C9 | O3 | CC | HC1 | 106.0° | 91.7° |
| O3 | CC | HC2 | HC1 | 122.0° | 122.9° |
| C4 | C16 | C5 | C6 | 151.5° | 145.7° |
| C4 | C16 | C5 | H71 | 88.5° | 94.3° |
| C4 | C16 | C5 | H72 | 31.4° | 25.6° |
| C16 | C5 | C6 | N7 | 52.3° | 51.8° |
| C16 | C5 | C6 | H71 | 120.1° | 120.1° |
| C16 | C5 | C6 | H72 | 120.0° | 120.1° |
| C16 | C5 | H71 | H72 | 119.9° | 119.9° |
| C16 | C5 | C6 | H61 | 67.7° | 172.3° |
| C16 | C5 | C6 | H62 | 172.3° | 68.6° |
| C5 | C16 | C4 | H4 | 5.1° | 0.7° |
| C8 | N7 | C6 | C5 | 141.3° | 142.7° |
| C8 | N7 | C6 | H61 | 98.7° | 22.2° |
| C8 | N7 | C6 | H62 | 21.3° | 96.9° |
| N7 | C6 | C5 | H61 | 120.0° | 120.5° |
| N7 | C6 | C5 | H62 | 120.0° | 120.4° |
| N7 | C6 | C5 | H71 | 67.8° | 68.3° |
| N7 | C6 | C5 | H72 | 172.3° | 171.9° |
| N7 | C6 | H61 | H62 | 120.0° | 119.1° |
| C6 | N7 | C8 | H8 | 3.5° | 2.3° |
| C6 | C5 | H71 | H72 | 119.8° | 119.9° |
| C5 | C6 | H61 | H62 | 120.0° | 119.1° |
| H12 | C12 | C11 | H11 | 0.2° | 0.0° |
| H71 | C5 | C6 | H61 | 172.2° | 52.2° |
| H71 | C5 | C6 | H62 | 52.2° | 171.4° |
| H72 | C5 | C6 | H61 | 52.3° | 67.6° |
| H72 | C5 | C6 | H62 | 67.7° | 51.5° |
| HB3 | CB | HB2 | HB1 | 120.0° | 120.0° |
| HA2 | CA | HA1 | HA3 | 120.0° | 120.0° |
