E0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.25Å | |
| N12 | C11 | sing | 1.38Å | 1.39Å | |
| C20 | N22 | sing | 1.35Å | 1.48Å | |
| C20 | C13 | sing | 1.47Å | 1.51Å | |
| N22 | C23 | sing | 1.39Å | 1.43Å | |
| C11 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | C09 | doub | 1.33Å | 1.38Å | Aromatic |
| C23 | N27 | doub | 1.31Å | 1.43Å | Aromatic |
| C23 | N24 | sing | 1.35Å | 1.38Å | Aromatic |
| N27 | N26 | sing | 1.29Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N24 | N25 | sing | 1.41Å | 1.36Å | Aromatic |
| C09 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C09 | O08 | sing | 1.35Å | 1.40Å | |
| C15 | C16 | sing | 1.48Å | 1.46Å | |
| N26 | N25 | doub | 1.29Å | 1.30Å | Aromatic |
| O08 | C07 | sing | 1.35Å | 1.41Å | |
| C16 | O17 | doub | 1.22Å | 1.27Å | |
| C16 | C18 | sing | 1.48Å | 1.47Å | |
| C07 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | N22 | 112.9° | 120.0° |
| O21 | C20 | C13 | 120.5° | 120.0° |
| N12 | C11 | C13 | 119.3° | 119.4° |
| N12 | C11 | N10 | 116.4° | 119.4° |
| C11 | N12 | H12 | 109.5° | 120.0° |
| C11 | N12 | H13 | 109.5° | 120.0° |
| N22 | C20 | C13 | 126.6° | 120.0° |
| C20 | N22 | C23 | 127.8° | 120.0° |
| C20 | N22 | H14 | 116.1° | 120.0° |
| C20 | C13 | C11 | 123.8° | 120.6° |
| C20 | C13 | C14 | 123.0° | 120.6° |
| N22 | C23 | N27 | 123.5° | 126.4° |
| N22 | C23 | N24 | 131.0° | 126.4° |
| C23 | N22 | H14 | 116.1° | 120.0° |
| C13 | C11 | N10 | 124.3° | 121.2° |
| C11 | C13 | C14 | 113.2° | 118.8° |
| C11 | N10 | C09 | 117.6° | 122.1° |
| C13 | C14 | C15 | 124.5° | 118.0° |
| C13 | C14 | H10 | 117.7° | 121.0° |
| N10 | C09 | C15 | 122.0° | 119.6° |
| N10 | C09 | O08 | 115.0° | 119.6° |
| N27 | C23 | N24 | 105.4° | 107.2° |
| C23 | N27 | N26 | 107.8° | 110.5° |
| C23 | N24 | N25 | 107.2° | 105.3° |
| C23 | N24 | H15 | 126.4° | 127.4° |
| N27 | N26 | N25 | 106.9° | 110.3° |
| C14 | C15 | C09 | 118.3° | 120.4° |
| C14 | C15 | C16 | 124.7° | 121.1° |
| C15 | C14 | H10 | 117.7° | 121.0° |
| N24 | N25 | N26 | 112.6° | 106.8° |
| N25 | N24 | H15 | 126.4° | 127.4° |
| C15 | C09 | O08 | 122.9° | 120.8° |
| C09 | C15 | C16 | 116.9° | 118.6° |
| C09 | O08 | C07 | 118.3° | 122.1° |
| C15 | C16 | O17 | 119.6° | 122.1° |
| C15 | C16 | C18 | 120.6° | 115.7° |
| O08 | C07 | C18 | 123.6° | 121.2° |
| O08 | C07 | C06 | 117.7° | 119.9° |
| O17 | C16 | C18 | 119.8° | 122.2° |
| C16 | C18 | C07 | 116.9° | 118.4° |
| C16 | C18 | C19 | 121.8° | 121.0° |
| C18 | C07 | C06 | 118.7° | 118.9° |
| C07 | C18 | C19 | 121.3° | 120.6° |
| C07 | C06 | C05 | 118.6° | 120.1° |
| C07 | C06 | H9 | 120.7° | 119.9° |
| C18 | C19 | C04 | 122.1° | 119.6° |
| C18 | C19 | H11 | 119.0° | 120.3° |
| C06 | C05 | C04 | 124.2° | 120.8° |
| C06 | C05 | H8 | 117.9° | 119.6° |
| C05 | C06 | H9 | 120.7° | 120.0° |
| C19 | C04 | C05 | 115.1° | 120.1° |
| C19 | C04 | C02 | 122.3° | 120.0° |
| C04 | C19 | H11 | 119.0° | 120.2° |
| C05 | C04 | C02 | 122.5° | 119.9° |
| C04 | C05 | H8 | 117.9° | 119.6° |
| C04 | C02 | C03 | 115.2° | 109.5° |
| C04 | C02 | C01 | 112.4° | 109.5° |
| C04 | C02 | H4 | 106.8° | 109.4° |
| C03 | C02 | C01 | 108.3° | 109.5° |
| C03 | C02 | H4 | 106.9° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 106.8° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H12 | N12 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | N22 | C13 | 179.7° | 179.9° |
| O21 | C20 | N22 | C23 | 179.9° | 0.0° |
| O21 | C20 | C13 | C11 | 7.9° | 5.8° |
| O21 | C20 | C13 | C14 | 172.3° | 174.1° |
| O21 | C20 | N22 | H14 | 0.1° | 179.9° |
| N12 | C11 | C13 | C20 | 0.3° | 0.6° |
| N12 | C11 | C13 | N10 | 179.9° | 179.7° |
| N12 | C11 | C13 | C14 | 179.9° | 179.6° |
| N12 | C11 | N10 | C09 | 179.7° | 179.7° |
| C11 | N12 | H12 | H13 | 120.0° | 180.0° |
| C20 | N22 | C23 | H14 | 180.0° | 179.9° |
| N22 | C20 | C13 | C11 | 171.8° | 174.3° |
| N22 | C20 | C13 | C14 | 8.0° | 5.9° |
| C20 | N22 | C23 | N27 | 128.0° | 180.0° |
| C20 | N22 | C23 | N24 | 51.2° | 0.2° |
| C13 | C20 | N22 | C23 | 0.4° | 179.9° |
| C20 | C13 | C11 | C14 | 179.8° | 179.8° |
| C20 | C13 | C11 | N10 | 179.9° | 179.7° |
| C20 | C13 | C14 | C15 | 179.8° | 179.9° |
| C20 | C13 | C14 | H10 | 0.2° | 0.3° |
| C13 | C20 | N22 | H14 | 179.6° | 0.0° |
| N22 | C23 | N27 | N24 | 179.4° | 179.8° |
| N22 | C23 | N27 | N26 | 179.5° | 179.8° |
| N22 | C23 | N24 | N25 | 179.3° | 179.8° |
| N22 | C23 | N24 | H15 | 0.7° | 0.2° |
| C13 | C11 | N10 | C09 | 0.2° | 0.0° |
| C11 | C13 | C14 | C15 | 0.0° | 0.3° |
| C11 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C11 | N12 | H12 | 179.8° | 5.5° |
| C13 | C11 | N12 | H13 | 60.1° | 174.6° |
| N10 | C11 | C13 | C14 | 0.1° | 0.1° |
| C11 | N10 | C09 | C15 | 0.6° | 0.5° |
| C11 | N10 | C09 | O08 | 179.7° | 179.5° |
| N10 | C11 | N12 | H12 | 0.0° | 174.8° |
| N10 | C11 | N12 | H13 | 120.0° | 5.1° |
| C13 | C14 | C15 | H10 | 180.0° | 179.6° |
| C13 | C14 | C15 | C09 | 0.3° | 0.8° |
| C13 | C14 | C15 | C16 | 179.5° | 178.9° |
| N10 | C09 | C15 | C14 | 0.6° | 0.9° |
| N10 | C09 | C15 | O08 | 179.1° | 180.0° |
| N10 | C09 | C15 | C16 | 179.9° | 178.8° |
| N10 | C09 | O08 | C07 | 173.0° | 163.7° |
| N27 | C23 | N24 | N25 | 0.0° | 0.0° |
| C23 | N27 | N26 | N25 | 0.3° | 0.0° |
| N27 | C23 | N22 | H14 | 51.9° | 0.1° |
| N27 | C23 | N24 | H15 | 179.9° | 179.9° |
| N24 | C23 | N27 | N26 | 0.1° | 0.0° |
| C23 | N24 | N25 | H15 | 180.0° | 180.0° |
| C23 | N24 | N25 | N26 | 0.2° | 0.0° |
| N24 | C23 | N22 | H14 | 128.8° | 179.7° |
| N27 | N26 | N25 | N24 | 0.3° | 0.0° |
| C14 | C15 | C09 | C16 | 179.3° | 179.8° |
| C14 | C15 | C09 | O08 | 179.7° | 179.0° |
| C14 | C15 | C16 | O17 | 6.8° | 12.7° |
| C14 | C15 | C16 | C18 | 172.6° | 166.9° |
| C15 | C09 | O08 | C07 | 7.9° | 16.4° |
| C09 | C15 | C16 | O17 | 174.0° | 167.5° |
| C09 | C15 | C16 | C18 | 6.6° | 12.9° |
| C09 | C15 | C14 | H10 | 179.7° | 179.6° |
| O08 | C09 | C15 | C16 | 1.0° | 1.2° |
| C09 | O08 | C07 | C18 | 7.4° | 16.1° |
| C09 | O08 | C07 | C06 | 172.5° | 164.1° |
| C15 | C16 | O17 | C18 | 179.5° | 179.5° |
| C15 | C16 | C18 | C07 | 7.1° | 13.2° |
| C15 | C16 | C18 | C19 | 172.7° | 167.0° |
| C16 | C15 | C14 | H10 | 0.5° | 0.6° |
| N26 | N25 | N24 | H15 | 179.8° | 179.9° |
| O08 | C07 | C18 | C16 | 0.0° | 0.6° |
| O08 | C07 | C18 | C06 | 179.8° | 179.8° |
| O08 | C07 | C18 | C19 | 179.8° | 179.3° |
| O08 | C07 | C06 | C05 | 179.8° | 179.7° |
| O08 | C07 | C06 | H9 | 0.2° | 0.4° |
| O17 | C16 | C18 | C07 | 173.5° | 167.3° |
| O17 | C16 | C18 | C19 | 6.8° | 12.6° |
| C16 | C18 | C07 | C19 | 179.8° | 179.9° |
| C16 | C18 | C07 | C06 | 179.8° | 179.6° |
| C16 | C18 | C19 | C04 | 179.9° | 179.4° |
| C16 | C18 | C19 | H11 | 0.1° | 0.1° |
| C18 | C07 | C06 | C05 | 0.0° | 0.1° |
| C07 | C18 | C19 | C04 | 0.2° | 0.7° |
| C18 | C07 | C06 | H9 | 180.0° | 179.8° |
| C07 | C18 | C19 | H11 | 179.8° | 179.8° |
| C06 | C07 | C18 | C19 | 0.1° | 0.5° |
| C07 | C06 | C05 | H9 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C07 | C06 | C05 | H8 | 179.9° | 179.9° |
| C18 | C19 | C04 | H11 | 180.0° | 179.5° |
| C18 | C19 | C04 | C05 | 0.2° | 0.5° |
| C18 | C19 | C04 | C02 | 180.0° | 179.7° |
| C06 | C05 | C04 | C19 | 0.2° | 0.1° |
| C06 | C05 | C04 | H8 | 180.0° | 179.9° |
| C06 | C05 | C04 | C02 | 180.0° | 179.9° |
| C19 | C04 | C05 | C02 | 179.8° | 179.8° |
| C19 | C04 | C02 | C03 | 60.7° | 120.2° |
| C19 | C04 | C02 | C01 | 174.6° | 119.7° |
| C19 | C04 | C02 | H4 | 57.8° | 0.2° |
| C19 | C04 | C05 | H8 | 179.8° | 179.8° |
| C05 | C04 | C02 | C03 | 119.6° | 60.0° |
| C05 | C04 | C02 | C01 | 5.1° | 60.1° |
| C05 | C04 | C02 | H4 | 122.0° | 180.0° |
| C04 | C05 | C06 | H9 | 179.9° | 180.0° |
| C05 | C04 | C19 | H11 | 179.8° | 180.0° |
| C04 | C02 | C03 | C01 | 126.8° | 120.1° |
| C04 | C02 | C03 | H4 | 118.4° | 120.0° |
| C04 | C02 | C01 | H4 | 116.8° | 119.9° |
| C04 | C02 | C01 | H1 | 180.0° | 180.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.0° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H5 | 180.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 180.0° |
| C04 | C02 | C03 | H7 | 60.0° | 60.0° |
| C02 | C04 | C05 | H8 | 0.1° | 0.0° |
| C02 | C04 | C19 | H11 | 0.0° | 0.2° |
| C03 | C02 | C01 | H4 | 114.8° | 120.0° |
| C03 | C02 | C01 | H1 | 51.6° | 59.9° |
| C03 | C02 | C01 | H2 | 68.4° | 179.9° |
| C03 | C02 | C01 | H3 | 171.6° | 60.1° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H7 | 120.0° | 119.9° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 53.2° | 180.0° |
| C01 | C02 | C03 | H6 | 173.2° | 60.0° |
| C01 | C02 | C03 | H7 | 66.8° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 63.2° | 60.1° |
| H2 | C01 | C02 | H4 | 176.8° | 60.0° |
| H3 | C01 | C02 | H4 | 56.8° | 180.0° |
| H4 | C02 | C03 | H5 | 61.6° | 60.0° |
| H4 | C02 | C03 | H6 | 58.4° | 60.0° |
| H4 | C02 | C03 | H7 | 178.4° | 180.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C05 | C06 | H9 | 0.1° | 0.1° |
