E2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | S11 | sing | 1.66Å | 1.70Å | |
| O16 | N15 | doub | 1.22Å | 1.13Å | |
| S11 | O13 | doub | 1.42Å | 1.50Å | |
| S11 | O12 | doub | 1.42Å | 1.53Å | |
| S11 | C09 | sing | 1.76Å | 1.79Å | |
| N15 | O17 | sing | 1.22Å | 1.35Å | |
| N15 | C07 | sing | 1.48Å | 1.44Å | |
| C09 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.45Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.50Å | Aromatic |
| C07 | C06 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C03 | sing | 1.42Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.36Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.45Å | Aromatic |
| C03 | C04 | doub | 1.41Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | N18 | sing | 1.39Å | 1.44Å | |
| C04 | N23 | sing | 1.39Å | 1.46Å | |
| N18 | C19 | sing | 1.35Å | 1.39Å | |
| N23 | C21 | sing | 1.35Å | 1.42Å | |
| C19 | O20 | doub | 1.22Å | 1.14Å | |
| C19 | C21 | sing | 1.49Å | 1.48Å | |
| C21 | O22 | doub | 1.22Å | 1.18Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | S11 | O13 | 121.1° | 106.4° |
| N14 | S11 | O12 | 113.9° | 106.4° |
| N14 | S11 | C09 | 120.8° | 107.2° |
| S11 | N14 | H141 | 109.5° | 120.0° |
| S11 | N14 | H142 | 109.5° | 119.9° |
| O16 | N15 | O17 | 117.8° | 120.1° |
| O16 | N15 | C07 | 117.2° | 120.0° |
| O13 | S11 | O12 | 93.9° | 123.2° |
| O13 | S11 | C09 | 100.9° | 106.4° |
| O12 | S11 | C09 | 101.5° | 106.4° |
| S11 | C09 | C10 | 115.7° | 120.2° |
| S11 | C09 | C08 | 123.5° | 120.1° |
| O17 | N15 | C07 | 124.3° | 120.0° |
| N15 | C07 | C08 | 134.0° | 119.9° |
| N15 | C07 | C06 | 106.3° | 119.9° |
| C10 | C09 | C08 | 120.0° | 119.7° |
| C09 | C10 | C01 | 122.8° | 121.0° |
| C09 | C10 | H101 | 118.6° | 119.5° |
| C09 | C08 | C07 | 124.8° | 121.1° |
| C09 | C08 | C03 | 116.5° | 119.3° |
| C08 | C07 | C06 | 119.7° | 120.1° |
| C07 | C08 | C03 | 118.7° | 119.6° |
| C07 | C06 | C05 | 120.3° | 121.2° |
| C07 | C06 | H061 | 119.8° | 119.4° |
| C10 | C01 | C02 | 119.4° | 121.0° |
| C10 | C01 | H011 | 120.3° | 119.5° |
| C01 | C10 | H101 | 118.6° | 119.5° |
| C08 | C03 | C02 | 123.4° | 119.4° |
| C08 | C03 | C04 | 119.5° | 119.5° |
| C06 | C05 | C04 | 122.1° | 120.3° |
| C06 | C05 | N18 | 116.6° | 119.3° |
| C05 | C06 | H061 | 119.9° | 119.4° |
| C01 | C02 | C03 | 117.8° | 119.7° |
| C02 | C01 | H011 | 120.3° | 119.5° |
| C01 | C02 | H021 | 121.1° | 120.2° |
| C02 | C03 | C04 | 117.2° | 121.2° |
| C03 | C02 | H021 | 121.1° | 120.1° |
| C03 | C04 | C05 | 119.8° | 119.4° |
| C03 | C04 | N23 | 120.9° | 119.7° |
| C04 | C05 | N18 | 121.3° | 120.5° |
| C05 | C04 | N23 | 119.4° | 120.9° |
| C05 | N18 | C19 | 119.9° | 120.2° |
| C05 | N18 | H181 | 120.0° | 119.9° |
| C04 | N23 | C21 | 120.2° | 120.2° |
| C04 | N23 | H231 | 119.9° | 119.9° |
| N18 | C19 | O20 | 116.9° | 120.4° |
| N18 | C19 | C21 | 120.3° | 119.2° |
| C19 | N18 | H181 | 120.0° | 119.9° |
| N23 | C21 | C19 | 118.8° | 119.1° |
| N23 | C21 | O22 | 119.3° | 120.5° |
| C21 | N23 | H231 | 119.9° | 120.0° |
| O20 | C19 | C21 | 122.7° | 120.4° |
| C19 | C21 | O22 | 121.9° | 120.4° |
| H141 | N14 | H142 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | S11 | O13 | O12 | 121.0° | 122.9° |
| N14 | S11 | O13 | C09 | 136.5° | 114.1° |
| N14 | S11 | O12 | C09 | 131.5° | 114.1° |
| N14 | S11 | C09 | C10 | 88.1° | 12.7° |
| N14 | S11 | C09 | C08 | 101.6° | 166.8° |
| S11 | N14 | H141 | H142 | 120.0° | 180.0° |
| O16 | N15 | O17 | C07 | 170.8° | 180.0° |
| O16 | N15 | C07 | C08 | 102.6° | 73.5° |
| O16 | N15 | C07 | C06 | 78.7° | 106.5° |
| O13 | S11 | O12 | C09 | 101.9° | 123.0° |
| O13 | S11 | C09 | C10 | 135.3° | 126.2° |
| O13 | S11 | C09 | C08 | 35.0° | 53.3° |
| O13 | S11 | N14 | H141 | 180.0° | 113.6° |
| O13 | S11 | N14 | H142 | 60.0° | 66.5° |
| O12 | S11 | C09 | C10 | 38.9° | 100.9° |
| O12 | S11 | C09 | C08 | 131.3° | 79.7° |
| O12 | S11 | N14 | H141 | 69.3° | 113.5° |
| O12 | S11 | N14 | H142 | 50.7° | 66.4° |
| S11 | C09 | C10 | C08 | 170.6° | 179.5° |
| S11 | C09 | C08 | C07 | 8.4° | 0.3° |
| S11 | C09 | C10 | C01 | 173.6° | 180.0° |
| S11 | C09 | C08 | C03 | 171.3° | 179.8° |
| S11 | C09 | C10 | H101 | 6.4° | 0.5° |
| C09 | S11 | N14 | H141 | 52.0° | 0.0° |
| C09 | S11 | N14 | H142 | 172.0° | 180.0° |
| O17 | N15 | C07 | C08 | 86.5° | 106.5° |
| O17 | N15 | C07 | C06 | 92.1° | 73.4° |
| N15 | C07 | C08 | C09 | 1.7° | 0.0° |
| N15 | C07 | C08 | C06 | 178.5° | 180.0° |
| N15 | C07 | C08 | C03 | 178.0° | 180.0° |
| N15 | C07 | C06 | C05 | 177.9° | 180.0° |
| N15 | C07 | C06 | H061 | 2.1° | 0.0° |
| C10 | C09 | C08 | C07 | 178.3° | 179.7° |
| C09 | C10 | C01 | H101 | 180.0° | 179.5° |
| C10 | C09 | C08 | C03 | 1.5° | 0.3° |
| C09 | C10 | C01 | C02 | 2.8° | 0.5° |
| C09 | C10 | C01 | H011 | 177.2° | 179.8° |
| C09 | C08 | C07 | C03 | 179.7° | 179.9° |
| C09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C08 | C09 | C10 | C01 | 2.9° | 0.6° |
| C09 | C08 | C03 | C02 | 0.1° | 0.1° |
| C09 | C08 | C03 | C04 | 179.6° | 180.0° |
| C08 | C09 | C10 | H101 | 177.1° | 180.0° |
| C08 | C07 | C06 | C05 | 1.0° | 0.0° |
| C07 | C08 | C03 | C02 | 179.8° | 180.0° |
| C07 | C08 | C03 | C04 | 0.1° | 0.1° |
| C08 | C07 | C06 | H061 | 179.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.5° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 1.0° | 0.1° |
| C07 | C06 | C05 | N18 | 177.6° | 180.0° |
| C10 | C01 | C02 | H011 | 180.0° | 179.7° |
| C10 | C01 | C02 | C03 | 1.2° | 0.3° |
| C10 | C01 | C02 | H021 | 178.8° | 179.8° |
| C08 | C03 | C02 | C01 | 0.2° | 0.0° |
| C08 | C03 | C02 | C04 | 179.7° | 179.9° |
| C08 | C03 | C04 | C05 | 0.2° | 0.0° |
| C08 | C03 | C04 | N23 | 179.7° | 180.0° |
| C08 | C03 | C02 | H021 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | N18 | 178.5° | 179.9° |
| C06 | C05 | C04 | N23 | 179.2° | 180.0° |
| C06 | C05 | N18 | C19 | 179.7° | 180.0° |
| C06 | C05 | N18 | H181 | 0.3° | 0.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C02 | C01 | C10 | H101 | 177.2° | 180.0° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | N23 | 0.6° | 0.0° |
| C03 | C02 | C01 | H011 | 178.8° | 180.0° |
| C03 | C04 | C05 | N23 | 179.5° | 180.0° |
| C03 | C04 | C05 | N18 | 178.2° | 180.0° |
| C03 | C04 | N23 | C21 | 179.1° | 179.9° |
| C04 | C03 | C02 | H021 | 0.5° | 0.0° |
| C03 | C04 | N23 | H231 | 0.8° | 0.0° |
| C04 | C05 | N18 | C19 | 1.7° | 0.1° |
| C05 | C04 | N23 | C21 | 1.3° | 0.1° |
| C04 | C05 | C06 | H061 | 179.0° | 180.0° |
| C04 | C05 | N18 | H181 | 178.3° | 180.0° |
| C05 | C04 | N23 | H231 | 178.7° | 180.0° |
| N18 | C05 | C04 | N23 | 2.3° | 0.0° |
| C05 | N18 | C19 | H181 | 180.0° | 180.0° |
| C05 | N18 | C19 | O20 | 178.6° | 180.0° |
| C05 | N18 | C19 | C21 | 0.1° | 0.1° |
| N18 | C05 | C06 | H061 | 2.4° | 0.1° |
| C04 | N23 | C21 | H231 | 180.0° | 179.9° |
| C04 | N23 | C21 | C19 | 0.2° | 0.1° |
| C04 | N23 | C21 | O22 | 179.1° | 180.0° |
| N18 | C19 | C21 | N23 | 0.8° | 0.1° |
| N18 | C19 | O20 | C21 | 178.5° | 179.8° |
| N18 | C19 | C21 | O22 | 179.6° | 180.0° |
| N23 | C21 | C19 | O20 | 177.6° | 180.0° |
| N23 | C21 | C19 | O22 | 178.8° | 179.9° |
| O20 | C19 | C21 | O22 | 1.2° | 0.1° |
| O20 | C19 | N18 | H181 | 1.4° | 0.1° |
| C21 | C19 | N18 | H181 | 179.9° | 179.9° |
| C19 | C21 | N23 | H231 | 179.8° | 180.0° |
| O22 | C21 | N23 | H231 | 0.9° | 0.1° |
| H011 | C01 | C02 | H021 | 1.2° | 0.1° |
| H011 | C01 | C10 | H101 | 2.8° | 0.3° |
