S59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | N26 | sing | 1.46Å | 1.60Å | |
| N26 | N27 | sing | 1.40Å | 1.34Å | Aromatic |
| N26 | C25 | sing | 1.35Å | 1.39Å | Aromatic |
| N27 | C28 | doub | 1.31Å | 1.34Å | Aromatic |
| C25 | C24 | doub | 1.36Å | 1.41Å | Aromatic |
| C28 | C24 | sing | 1.41Å | 1.44Å | Aromatic |
| C24 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N17 | sing | 1.39Å | 1.38Å | |
| C15 | N16 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | N16 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.35Å | |
| N17 | C18 | sing | 1.39Å | 1.36Å | |
| N10 | C02 | sing | 1.46Å | 1.46Å | |
| C18 | N19 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.58Å | |
| C23 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.35Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | F09 | sing | 1.35Å | 1.31Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | N26 | N27 | 124.9° | 125.9° |
| C29 | N26 | C25 | 124.9° | 125.9° |
| N26 | C29 | H293 | 109.5° | 109.4° |
| N26 | C29 | H292 | 109.5° | 109.5° |
| N26 | C29 | H291 | 109.5° | 109.5° |
| N27 | N26 | C25 | 110.2° | 108.2° |
| N26 | N27 | C28 | 107.6° | 108.5° |
| N26 | C25 | C24 | 108.3° | 107.6° |
| N26 | C25 | H251 | 125.9° | 126.2° |
| N27 | C28 | C24 | 111.0° | 108.1° |
| N27 | C28 | H281 | 124.5° | 125.9° |
| C25 | C24 | C28 | 103.0° | 107.6° |
| C25 | C24 | C13 | 128.2° | 126.2° |
| C24 | C25 | H251 | 125.9° | 126.2° |
| C28 | C24 | C13 | 128.6° | 126.2° |
| C24 | C28 | H281 | 124.5° | 126.0° |
| C24 | C13 | C14 | 121.7° | 120.8° |
| C24 | C13 | C12 | 121.3° | 120.8° |
| C14 | C13 | C12 | 116.7° | 118.4° |
| C13 | C14 | C15 | 120.7° | 119.1° |
| C13 | C14 | H141 | 119.7° | 120.5° |
| C13 | C12 | C11 | 120.3° | 119.1° |
| C13 | C12 | H121 | 119.9° | 120.5° |
| C14 | C15 | N17 | 118.0° | 119.6° |
| C14 | C15 | N16 | 121.3° | 120.8° |
| C15 | C14 | H141 | 119.6° | 120.4° |
| C12 | C11 | N16 | 120.7° | 120.8° |
| C12 | C11 | N10 | 122.3° | 119.6° |
| C11 | C12 | H121 | 119.9° | 120.4° |
| N17 | C15 | N16 | 120.7° | 119.7° |
| C15 | N17 | C18 | 129.9° | 120.0° |
| C15 | N17 | H171 | 115.1° | 120.0° |
| C15 | N16 | C11 | 120.3° | 121.8° |
| N16 | C11 | N10 | 117.0° | 119.6° |
| C11 | N10 | C02 | 124.9° | 120.0° |
| C11 | N10 | H101 | 105.5° | 120.0° |
| N17 | C18 | N19 | 116.8° | 120.1° |
| N17 | C18 | C23 | 124.8° | 120.1° |
| C18 | N17 | H171 | 115.1° | 120.0° |
| N10 | C02 | C01 | 111.1° | 109.5° |
| N10 | C02 | C03 | 111.8° | 109.5° |
| N10 | C02 | H021 | 108.9° | 109.4° |
| C02 | N10 | H101 | 105.5° | 120.0° |
| N19 | C18 | C23 | 118.4° | 119.8° |
| C18 | N19 | C20 | 119.7° | 119.9° |
| C18 | C23 | N22 | 121.6° | 119.9° |
| C18 | C23 | H231 | 119.2° | 120.0° |
| N19 | C20 | C21 | 122.4° | 120.1° |
| N19 | C20 | H201 | 118.8° | 119.9° |
| C01 | C02 | C03 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.1° | 109.5° |
| C02 | C03 | C04 | 121.7° | 120.0° |
| C02 | C03 | C08 | 121.6° | 120.0° |
| C03 | C02 | H021 | 107.3° | 109.5° |
| C23 | N22 | C21 | 118.3° | 120.1° |
| N22 | C23 | H231 | 119.2° | 120.1° |
| C20 | C21 | N22 | 119.6° | 120.2° |
| C21 | C20 | H201 | 118.8° | 120.0° |
| C20 | C21 | H211 | 120.2° | 119.9° |
| C03 | C04 | C05 | 121.8° | 120.1° |
| C04 | C03 | C08 | 116.7° | 120.0° |
| C03 | C04 | H041 | 119.1° | 120.0° |
| C04 | C05 | C06 | 119.8° | 119.9° |
| C05 | C04 | H041 | 119.1° | 119.9° |
| C04 | C05 | H051 | 120.1° | 120.1° |
| C03 | C08 | C07 | 122.9° | 120.1° |
| C03 | C08 | H081 | 118.6° | 120.0° |
| N22 | C21 | H211 | 120.2° | 120.0° |
| C05 | C06 | C07 | 118.3° | 119.9° |
| C05 | C06 | F09 | 121.8° | 120.0° |
| C06 | C05 | H051 | 120.1° | 120.0° |
| C08 | C07 | C06 | 120.5° | 120.0° |
| C08 | C07 | H071 | 119.7° | 120.0° |
| C07 | C08 | H081 | 118.6° | 120.0° |
| C07 | C06 | F09 | 119.8° | 120.0° |
| C06 | C07 | H071 | 119.7° | 120.0° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.4° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | N26 | N27 | C25 | 179.8° | 180.0° |
| C29 | N26 | N27 | C28 | 179.7° | 180.0° |
| C29 | N26 | C25 | C24 | 179.4° | 179.8° |
| C29 | N26 | C25 | H251 | 0.6° | 0.2° |
| N26 | C29 | H293 | H292 | 120.0° | 120.0° |
| N26 | C29 | H293 | H291 | 120.0° | 120.0° |
| N26 | C29 | H292 | H291 | 120.0° | 120.0° |
| N27 | N26 | C25 | C24 | 0.4° | 0.2° |
| N26 | N27 | C28 | C24 | 1.1° | 0.2° |
| N26 | N27 | C28 | H281 | 178.9° | 179.9° |
| N27 | N26 | C25 | H251 | 179.6° | 179.9° |
| N27 | N26 | C29 | H293 | 0.0° | 90.1° |
| N27 | N26 | C29 | H292 | 120.0° | 150.0° |
| N27 | N26 | C29 | H291 | 120.0° | 29.9° |
| C25 | N26 | N27 | C28 | 0.4° | 0.0° |
| N26 | C25 | C24 | H251 | 180.0° | 180.0° |
| N26 | C25 | C24 | C28 | 1.0° | 0.3° |
| N26 | C25 | C24 | C13 | 176.2° | 179.9° |
| C25 | N26 | C29 | H293 | 179.8° | 90.0° |
| C25 | N26 | C29 | H292 | 59.8° | 30.0° |
| C25 | N26 | C29 | H291 | 60.2° | 150.1° |
| N27 | C28 | C24 | C25 | 1.3° | 0.3° |
| N27 | C28 | C24 | H281 | 180.0° | 179.9° |
| N27 | C28 | C24 | C13 | 176.5° | 179.9° |
| C25 | C24 | C28 | C13 | 175.2° | 179.7° |
| C25 | C24 | C13 | C14 | 0.4° | 0.3° |
| C25 | C24 | C13 | C12 | 172.6° | 180.0° |
| C25 | C24 | C28 | H281 | 178.7° | 179.8° |
| C28 | C24 | C13 | C14 | 174.5° | 179.9° |
| C28 | C24 | C13 | C12 | 1.4° | 0.4° |
| C28 | C24 | C25 | H251 | 179.0° | 179.8° |
| C24 | C13 | C14 | C12 | 173.3° | 179.7° |
| C24 | C13 | C14 | C15 | 176.4° | 179.7° |
| C24 | C13 | C12 | C11 | 175.7° | 179.7° |
| C13 | C24 | C28 | H281 | 3.5° | 0.1° |
| C24 | C13 | C12 | H121 | 4.3° | 0.4° |
| C24 | C13 | C14 | H141 | 3.6° | 0.2° |
| C13 | C24 | C25 | H251 | 3.8° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 2.4° | 0.0° |
| C13 | C14 | C15 | N17 | 179.2° | 179.9° |
| C13 | C14 | C15 | N16 | 2.3° | 0.0° |
| C14 | C13 | C12 | H121 | 177.6° | 179.9° |
| C12 | C13 | C14 | C15 | 3.1° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | N16 | 0.9° | 0.0° |
| C13 | C12 | C11 | N10 | 178.3° | 180.0° |
| C12 | C13 | C14 | H141 | 176.9° | 179.9° |
| C14 | C15 | N17 | N16 | 178.5° | 180.0° |
| C14 | C15 | N16 | C11 | 0.7° | 0.0° |
| C14 | C15 | N17 | C18 | 179.7° | 174.7° |
| C14 | C15 | N17 | H171 | 0.3° | 5.4° |
| C12 | C11 | N16 | C15 | 0.0° | 0.0° |
| C12 | C11 | N16 | N10 | 179.2° | 180.0° |
| C12 | C11 | N10 | C02 | 176.9° | 0.0° |
| C12 | C11 | N10 | H101 | 54.8° | 179.9° |
| N17 | C15 | N16 | C11 | 179.2° | 180.0° |
| C15 | N17 | C18 | H171 | 180.0° | 179.9° |
| C15 | N17 | C18 | N19 | 170.3° | 4.6° |
| C15 | N17 | C18 | C23 | 9.6° | 174.8° |
| N17 | C15 | C14 | H141 | 0.8° | 0.0° |
| C15 | N16 | C11 | N10 | 179.2° | 180.0° |
| N16 | C15 | N17 | C18 | 1.8° | 5.3° |
| N16 | C15 | C14 | H141 | 177.7° | 179.9° |
| N16 | C15 | N17 | H171 | 178.2° | 174.6° |
| N16 | C11 | N10 | C02 | 2.2° | 180.0° |
| N16 | C11 | C12 | H121 | 179.1° | 179.9° |
| N16 | C11 | N10 | H101 | 124.3° | 0.0° |
| C11 | N10 | C02 | H101 | 122.1° | 180.0° |
| C11 | N10 | C02 | C01 | 161.0° | 85.0° |
| C11 | N10 | C02 | C03 | 76.3° | 155.0° |
| C11 | N10 | C02 | H021 | 42.1° | 35.0° |
| N10 | C11 | C12 | H121 | 1.7° | 0.1° |
| N17 | C18 | N19 | C23 | 179.9° | 179.4° |
| N17 | C18 | N19 | C20 | 179.7° | 180.0° |
| N17 | C18 | C23 | N22 | 179.5° | 179.8° |
| N17 | C18 | C23 | H231 | 0.5° | 0.6° |
| N10 | C02 | C01 | C03 | 123.9° | 120.0° |
| N10 | C02 | C01 | H021 | 119.4° | 120.0° |
| N10 | C02 | C03 | H021 | 119.4° | 120.0° |
| N10 | C02 | C03 | C04 | 34.4° | 39.8° |
| N10 | C02 | C03 | C08 | 147.4° | 140.0° |
| N10 | C02 | C01 | H012 | 180.0° | 180.0° |
| N10 | C02 | C01 | H013 | 60.0° | 60.0° |
| N10 | C02 | C01 | H011 | 60.0° | 60.0° |
| N19 | C18 | C23 | N22 | 0.4° | 0.8° |
| C18 | N19 | C20 | C21 | 1.3° | 0.0° |
| C18 | N19 | C20 | H201 | 178.8° | 179.7° |
| N19 | C18 | C23 | H231 | 179.6° | 180.0° |
| N19 | C18 | N17 | H171 | 9.7° | 175.3° |
| C23 | C18 | N19 | C20 | 0.2° | 0.5° |
| C18 | C23 | N22 | H231 | 180.0° | 179.2° |
| C18 | C23 | N22 | C21 | 1.7° | 0.6° |
| C23 | C18 | N17 | H171 | 170.5° | 5.3° |
| N19 | C20 | C21 | H201 | 180.0° | 179.7° |
| N19 | C20 | C21 | N22 | 2.6° | 0.2° |
| N19 | C20 | C21 | H211 | 177.5° | 179.7° |
| C01 | C02 | C03 | H021 | 117.1° | 120.0° |
| C01 | C02 | C03 | C04 | 89.1° | 80.2° |
| C01 | C02 | C03 | C08 | 89.1° | 100.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | N10 | H101 | 38.9° | 95.0° |
| C02 | C03 | C04 | C08 | 178.3° | 179.8° |
| C02 | C03 | C04 | C05 | 178.0° | 180.0° |
| C02 | C03 | C08 | C07 | 177.7° | 179.7° |
| C03 | C02 | C01 | H012 | 56.1° | 60.0° |
| C03 | C02 | C01 | H013 | 176.1° | 180.0° |
| C03 | C02 | C01 | H011 | 63.9° | 60.0° |
| C02 | C03 | C04 | H041 | 1.9° | 0.0° |
| C02 | C03 | C08 | H081 | 2.3° | 0.0° |
| C03 | C02 | N10 | H101 | 161.6° | 25.0° |
| C23 | N22 | C21 | C20 | 2.7° | 0.0° |
| C23 | N22 | C21 | H211 | 177.4° | 180.0° |
| C20 | C21 | N22 | H211 | 180.0° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C04 | C03 | C08 | C07 | 0.6° | 0.5° |
| C04 | C03 | C02 | H021 | 153.8° | 159.7° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C04 | C03 | C08 | H081 | 179.4° | 179.7° |
| C05 | C04 | C03 | C08 | 0.3° | 0.2° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.5° | 0.0° |
| C04 | C05 | C06 | F09 | 178.9° | 180.0° |
| C03 | C08 | C07 | H081 | 180.0° | 179.8° |
| C03 | C08 | C07 | C06 | 0.2° | 0.5° |
| C08 | C03 | C02 | H021 | 28.0° | 20.0° |
| C08 | C03 | C04 | H041 | 179.8° | 179.8° |
| C03 | C08 | C07 | H071 | 179.9° | 179.8° |
| N22 | C21 | C20 | H201 | 177.5° | 180.0° |
| C21 | N22 | C23 | H231 | 178.4° | 179.8° |
| C05 | C06 | C07 | C08 | 1.2° | 0.3° |
| C05 | C06 | C07 | F09 | 177.5° | 180.0° |
| C06 | C05 | C04 | H041 | 179.2° | 180.0° |
| C05 | C06 | C07 | H071 | 178.8° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C08 | C07 | C06 | F09 | 178.7° | 179.8° |
| C07 | C06 | C05 | H051 | 178.5° | 180.0° |
| C06 | C07 | C08 | H081 | 179.8° | 179.7° |
| F09 | C06 | C05 | H051 | 1.1° | 0.0° |
| F09 | C06 | C07 | H071 | 1.3° | 0.0° |
| H201 | C20 | C21 | H211 | 2.5° | 0.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H012 | C01 | C02 | H021 | 60.6° | 60.0° |
| H013 | C01 | C02 | H021 | 59.4° | 60.0° |
| H011 | C01 | C02 | H021 | 179.4° | 180.0° |
| H021 | C02 | N10 | H101 | 80.0° | 145.0° |
| H041 | C04 | C05 | H051 | 0.8° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H293 | C29 | H292 | H291 | 119.9° | 120.0° |
