1AO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N22 | doub | 1.30Å | 1.30Å | Aromatic |
| C23 | C24 | sing | 1.46Å | 1.42Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| S19 | C18 | sing | 1.76Å | 1.70Å | Aromatic |
| S19 | C20 | sing | 1.71Å | 1.71Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.37Å | Aromatic |
| C24 | C29 | sing | 1.41Å | 1.40Å | Aromatic |
| N21 | C18 | sing | 1.39Å | 1.35Å | |
| N21 | C29 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.36Å | 1.41Å | Aromatic |
| C18 | N17 | doub | 1.30Å | 1.32Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| N17 | C16 | sing | 1.34Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.35Å | 1.37Å | |
| N13 | C04 | sing | 1.40Å | 1.40Å | |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | N07 | sing | 1.40Å | 1.40Å | |
| C05 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.45Å | |
| N07 | C12 | sing | 1.47Å | 1.53Å | |
| C02 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C09 | N10 | sing | 1.47Å | 1.50Å | |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | N10 | sing | 1.47Å | 1.45Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 1.01Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C23 | C24 | 111.9° | 107.9° |
| C23 | N22 | N21 | 105.8° | 110.0° |
| N22 | C23 | H17 | 124.0° | 126.0° |
| C23 | C24 | C25 | 136.5° | 134.0° |
| C23 | C24 | C29 | 105.8° | 106.3° |
| C24 | C23 | H17 | 124.0° | 126.1° |
| N22 | N21 | C18 | 118.7° | 125.5° |
| N22 | N21 | C29 | 110.8° | 109.1° |
| C18 | S19 | C20 | 89.5° | 90.7° |
| S19 | C18 | N21 | 119.9° | 125.3° |
| S19 | C18 | N17 | 115.5° | 109.5° |
| S19 | C20 | C16 | 110.6° | 109.2° |
| S19 | C20 | H16 | 124.7° | 125.4° |
| C25 | C24 | C29 | 117.7° | 119.7° |
| C24 | C25 | C26 | 122.1° | 119.8° |
| C24 | C25 | H18 | 118.9° | 120.1° |
| C24 | C29 | N21 | 105.7° | 106.7° |
| C24 | C29 | C28 | 123.4° | 119.5° |
| C18 | N21 | C29 | 129.7° | 125.4° |
| N21 | C18 | N17 | 124.3° | 125.2° |
| N21 | C29 | C28 | 130.9° | 133.9° |
| C25 | C26 | C27 | 118.7° | 120.7° |
| C26 | C25 | H18 | 118.9° | 120.2° |
| C25 | C26 | H19 | 120.7° | 119.7° |
| C18 | N17 | C16 | 109.8° | 115.7° |
| C29 | C28 | C27 | 116.9° | 119.8° |
| C29 | C28 | H21 | 121.5° | 120.1° |
| C20 | C16 | N17 | 114.5° | 115.0° |
| C20 | C16 | C14 | 121.5° | 122.5° |
| C16 | C20 | H16 | 124.7° | 125.4° |
| C26 | C27 | C28 | 121.1° | 120.6° |
| C27 | C26 | H19 | 120.6° | 119.7° |
| C26 | C27 | H20 | 119.5° | 119.7° |
| N17 | C16 | C14 | 124.1° | 122.5° |
| C28 | C27 | H20 | 119.5° | 119.7° |
| C27 | C28 | H21 | 121.5° | 120.1° |
| C16 | C14 | O15 | 120.4° | 120.0° |
| C16 | C14 | N13 | 111.7° | 120.0° |
| O15 | C14 | N13 | 127.9° | 120.0° |
| C14 | N13 | C04 | 128.1° | 120.0° |
| C14 | N13 | H15 | 116.0° | 120.0° |
| N13 | C04 | C03 | 122.4° | 120.1° |
| N13 | C04 | C05 | 115.1° | 120.1° |
| C04 | N13 | H15 | 116.0° | 120.1° |
| C03 | C04 | C05 | 122.4° | 119.8° |
| C04 | C03 | C02 | 120.2° | 120.0° |
| C04 | C03 | H3 | 119.9° | 120.0° |
| C04 | C05 | N07 | 120.3° | 120.1° |
| C04 | C05 | C06 | 116.4° | 119.9° |
| C03 | C02 | C01 | 118.1° | 120.2° |
| C03 | C02 | H2 | 120.9° | 119.9° |
| C02 | C03 | H3 | 119.9° | 120.0° |
| N07 | C05 | C06 | 123.2° | 120.1° |
| C05 | N07 | C08 | 117.8° | 111.0° |
| C05 | N07 | C12 | 109.0° | 111.0° |
| C05 | C06 | C01 | 120.1° | 120.0° |
| C05 | C06 | H4 | 119.9° | 120.1° |
| C08 | N07 | C12 | 112.0° | 110.9° |
| N07 | C08 | C09 | 113.3° | 109.4° |
| N07 | C08 | H5 | 108.5° | 109.5° |
| N07 | C08 | H6 | 108.5° | 109.4° |
| N07 | C12 | C11 | 108.6° | 109.3° |
| N07 | C12 | H13 | 109.7° | 109.5° |
| N07 | C12 | H14 | 109.7° | 109.5° |
| C02 | C01 | C06 | 122.7° | 120.2° |
| C02 | C01 | H1 | 118.7° | 119.9° |
| C01 | C02 | H2 | 121.0° | 119.9° |
| C08 | C09 | N10 | 112.4° | 109.4° |
| C09 | C08 | H5 | 108.5° | 109.5° |
| C09 | C08 | H6 | 108.5° | 109.5° |
| C08 | C09 | H7 | 108.7° | 109.5° |
| C08 | C09 | H8 | 108.7° | 109.5° |
| C09 | N10 | C11 | 110.7° | 110.9° |
| N10 | C09 | H7 | 108.7° | 109.5° |
| N10 | C09 | H8 | 108.8° | 109.5° |
| C09 | N10 | H9 | 109.2° | 111.0° |
| C06 | C01 | H1 | 118.7° | 119.9° |
| C01 | C06 | H4 | 119.9° | 120.0° |
| C12 | C11 | N10 | 115.9° | 109.4° |
| C12 | C11 | H11 | 107.9° | 109.4° |
| C12 | C11 | H12 | 107.8° | 109.5° |
| C11 | C12 | H13 | 109.7° | 109.5° |
| C11 | C12 | H14 | 109.7° | 109.5° |
| C11 | N10 | H9 | 109.2° | 111.0° |
| N10 | C11 | H11 | 107.8° | 109.5° |
| N10 | C11 | H12 | 107.8° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C23 | C24 | H17 | 180.0° | 180.0° |
| N22 | C23 | C24 | C25 | 178.6° | 180.0° |
| N22 | C23 | C24 | C29 | 0.1° | 0.2° |
| C23 | N22 | N21 | C18 | 172.3° | 180.0° |
| C23 | N22 | N21 | C29 | 1.8° | 0.3° |
| C24 | C23 | N22 | N21 | 1.0° | 0.0° |
| C23 | C24 | C25 | C29 | 178.6° | 179.7° |
| C23 | C24 | C29 | N21 | 1.1° | 0.4° |
| C23 | C24 | C25 | C26 | 179.9° | 179.9° |
| C23 | C24 | C29 | C28 | 179.2° | 179.7° |
| C23 | C24 | C25 | H18 | 0.1° | 0.0° |
| N22 | N21 | C18 | S19 | 1.5° | 179.7° |
| N22 | N21 | C29 | C24 | 1.8° | 0.4° |
| N22 | N21 | C18 | C29 | 168.5° | 179.6° |
| N22 | N21 | C18 | N17 | 171.3° | 0.3° |
| N22 | N21 | C29 | C28 | 178.6° | 179.5° |
| N21 | N22 | C23 | H17 | 179.0° | 180.0° |
| S19 | C18 | N21 | N17 | 172.8° | 180.0° |
| S19 | C18 | N21 | C29 | 170.0° | 0.0° |
| C18 | S19 | C20 | C16 | 1.9° | 0.3° |
| S19 | C18 | N17 | C16 | 2.5° | 0.0° |
| C18 | S19 | C20 | H16 | 178.1° | 180.0° |
| C20 | S19 | C18 | N21 | 176.0° | 179.9° |
| C20 | S19 | C18 | N17 | 2.6° | 0.2° |
| S19 | C20 | C16 | H16 | 180.0° | 179.7° |
| S19 | C20 | C16 | N17 | 0.9° | 0.4° |
| S19 | C20 | C16 | C14 | 178.0° | 179.9° |
| C25 | C24 | C29 | N21 | 177.9° | 179.8° |
| C24 | C25 | C26 | H18 | 180.0° | 179.9° |
| C25 | C24 | C29 | C28 | 1.8° | 0.6° |
| C24 | C25 | C26 | C27 | 1.1° | 0.1° |
| C25 | C24 | C23 | H17 | 1.4° | 0.0° |
| C24 | C25 | C26 | H19 | 179.0° | 179.9° |
| C24 | C29 | N21 | C18 | 171.1° | 179.9° |
| C24 | C29 | N21 | C28 | 179.6° | 179.1° |
| C29 | C24 | C25 | C26 | 1.5° | 0.2° |
| C24 | C29 | C28 | C27 | 1.6° | 0.6° |
| C29 | C24 | C23 | H17 | 179.9° | 179.8° |
| C29 | C24 | C25 | H18 | 178.5° | 179.7° |
| C24 | C29 | C28 | H21 | 178.4° | 179.8° |
| C18 | N21 | C29 | C28 | 9.3° | 0.8° |
| N21 | C18 | N17 | C16 | 175.6° | 180.0° |
| C29 | N21 | C18 | N17 | 2.8° | 180.0° |
| N21 | C29 | C28 | C27 | 178.0° | 179.6° |
| N21 | C29 | C28 | H21 | 2.0° | 0.7° |
| C25 | C26 | C27 | H19 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.9° | 0.1° |
| C25 | C26 | C27 | H20 | 179.1° | 180.0° |
| C18 | N17 | C16 | C20 | 1.0° | 0.3° |
| C18 | N17 | C16 | C14 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 1.1° | 0.3° |
| C29 | C28 | C27 | H21 | 180.0° | 179.7° |
| C29 | C28 | C27 | H20 | 178.9° | 179.7° |
| C20 | C16 | N17 | C14 | 178.9° | 179.7° |
| C20 | C16 | C14 | O15 | 3.2° | 0.2° |
| C20 | C16 | C14 | N13 | 177.4° | 179.8° |
| C26 | C27 | C28 | H20 | 180.0° | 180.0° |
| C27 | C26 | C25 | H18 | 178.9° | 180.0° |
| C26 | C27 | C28 | H21 | 178.9° | 179.9° |
| N17 | C16 | C14 | O15 | 175.6° | 180.0° |
| N17 | C16 | C14 | N13 | 3.8° | 0.0° |
| N17 | C16 | C20 | H16 | 179.1° | 179.9° |
| C28 | C27 | C26 | H19 | 179.2° | 179.9° |
| C16 | C14 | O15 | N13 | 179.2° | 180.0° |
| C16 | C14 | N13 | C04 | 176.0° | 174.5° |
| C16 | C14 | N13 | H15 | 4.1° | 5.5° |
| C14 | C16 | C20 | H16 | 2.0° | 0.1° |
| O15 | C14 | N13 | C04 | 4.8° | 5.5° |
| O15 | C14 | N13 | H15 | 175.2° | 174.5° |
| C14 | N13 | C04 | H15 | 180.0° | 179.9° |
| C14 | N13 | C04 | C03 | 21.6° | 24.9° |
| C14 | N13 | C04 | C05 | 162.1° | 155.2° |
| N13 | C04 | C03 | C05 | 176.1° | 179.9° |
| N13 | C04 | C03 | C02 | 176.2° | 180.0° |
| N13 | C04 | C05 | N07 | 6.7° | 0.1° |
| N13 | C04 | C05 | C06 | 176.7° | 180.0° |
| N13 | C04 | C03 | H3 | 3.8° | 0.1° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | N07 | 177.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | C02 | C01 | 0.2° | 0.1° |
| C04 | C03 | C02 | H2 | 179.8° | 179.9° |
| C03 | C04 | N13 | H15 | 158.4° | 155.1° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C04 | C05 | N07 | C06 | 176.3° | 179.9° |
| C04 | C05 | N07 | C08 | 153.9° | 120.1° |
| C04 | C05 | N07 | C12 | 77.1° | 116.2° |
| C04 | C05 | C06 | C01 | 0.3° | 0.1° |
| C05 | C04 | C03 | H3 | 179.8° | 180.0° |
| C04 | C05 | C06 | H4 | 179.7° | 179.7° |
| C05 | C04 | N13 | H15 | 17.9° | 24.8° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.0° |
| C03 | C02 | C01 | H1 | 179.7° | 179.7° |
| C05 | N07 | C08 | C12 | 127.6° | 123.9° |
| C05 | N07 | C08 | C09 | 178.8° | 176.8° |
| N07 | C05 | C06 | C01 | 176.7° | 180.0° |
| C05 | N07 | C12 | C11 | 174.3° | 176.8° |
| N07 | C05 | C06 | H4 | 3.3° | 0.2° |
| C05 | N07 | C08 | H5 | 60.6° | 63.2° |
| C05 | N07 | C08 | H6 | 58.3° | 56.8° |
| C05 | N07 | C12 | H13 | 54.4° | 56.9° |
| C05 | N07 | C12 | H14 | 65.8° | 63.2° |
| C06 | C05 | N07 | C08 | 29.7° | 60.0° |
| C06 | C05 | N07 | C12 | 99.2° | 63.8° |
| C05 | C06 | C01 | C02 | 0.1° | 0.1° |
| C05 | C06 | C01 | H4 | 180.0° | 179.8° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| N07 | C08 | C09 | H5 | 120.6° | 120.0° |
| N07 | C08 | C09 | H6 | 120.6° | 119.9° |
| N07 | C08 | C09 | N10 | 51.3° | 58.4° |
| C08 | N07 | C12 | C11 | 53.6° | 59.3° |
| N07 | C08 | H5 | H6 | 118.3° | 120.0° |
| N07 | C08 | C09 | H7 | 171.8° | 178.4° |
| N07 | C08 | C09 | H8 | 69.1° | 61.5° |
| C08 | N07 | C12 | H13 | 173.4° | 179.3° |
| C08 | N07 | C12 | H14 | 66.3° | 60.6° |
| C12 | N07 | C08 | C09 | 53.6° | 59.3° |
| N07 | C12 | C11 | H13 | 119.9° | 119.9° |
| N07 | C12 | C11 | H14 | 119.9° | 119.9° |
| N07 | C12 | C11 | N10 | 55.1° | 58.4° |
| C12 | N07 | C08 | H5 | 66.9° | 60.7° |
| C12 | N07 | C08 | H6 | 174.2° | 179.3° |
| N07 | C12 | C11 | H11 | 65.8° | 178.4° |
| N07 | C12 | C11 | H12 | 176.0° | 61.6° |
| N07 | C12 | H13 | H14 | 120.4° | 120.1° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H3 | 179.8° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 179.8° |
| C08 | C09 | N10 | H7 | 120.4° | 120.0° |
| C08 | C09 | N10 | H8 | 120.4° | 119.9° |
| C08 | C09 | N10 | C11 | 49.2° | 59.3° |
| C09 | C08 | H5 | H6 | 118.2° | 120.1° |
| C08 | C09 | H7 | H8 | 118.6° | 120.0° |
| C08 | C09 | N10 | H9 | 71.0° | 64.6° |
| C09 | N10 | C11 | C12 | 53.7° | 59.3° |
| C09 | N10 | C11 | H9 | 120.2° | 123.9° |
| N10 | C09 | C08 | H5 | 69.3° | 61.6° |
| N10 | C09 | C08 | H6 | 171.9° | 178.3° |
| N10 | C09 | H7 | H8 | 118.7° | 120.0° |
| C09 | N10 | C11 | H11 | 67.3° | 179.2° |
| C09 | N10 | C11 | H12 | 174.6° | 60.7° |
| C06 | C01 | C02 | H2 | 179.7° | 179.9° |
| C12 | C11 | N10 | H11 | 120.9° | 119.9° |
| C12 | C11 | N10 | H12 | 120.9° | 120.1° |
| C12 | C11 | N10 | H9 | 66.5° | 64.5° |
| C12 | C11 | H11 | H12 | 117.1° | 120.1° |
| C11 | C12 | H13 | H14 | 120.4° | 120.1° |
| C11 | N10 | C09 | H7 | 169.7° | 179.3° |
| C11 | N10 | C09 | H8 | 71.2° | 60.6° |
| N10 | C11 | H11 | H12 | 117.1° | 120.1° |
| N10 | C11 | C12 | H13 | 175.0° | 178.4° |
| N10 | C11 | C12 | H14 | 64.8° | 61.5° |
| H1 | C01 | C02 | H2 | 0.3° | 0.3° |
| H1 | C01 | C06 | H4 | 0.1° | 0.1° |
| H2 | C02 | C03 | H3 | 0.2° | 0.0° |
| H5 | C08 | C09 | H7 | 51.2° | 58.4° |
| H5 | C08 | C09 | H8 | 170.3° | 178.5° |
| H6 | C08 | C09 | H7 | 67.7° | 61.6° |
| H6 | C08 | C09 | H8 | 51.4° | 58.4° |
| H7 | C09 | N10 | H9 | 49.5° | 55.5° |
| H8 | C09 | N10 | H9 | 168.6° | 175.5° |
| H9 | N10 | C11 | H11 | 172.5° | 55.4° |
| H9 | N10 | C11 | H12 | 54.4° | 175.4° |
| H11 | C11 | C12 | H13 | 54.0° | 61.7° |
| H11 | C11 | C12 | H14 | 174.3° | 58.4° |
| H12 | C11 | C12 | H13 | 64.1° | 58.3° |
| H12 | C11 | C12 | H14 | 56.1° | 178.5° |
| H18 | C25 | C26 | H19 | 1.0° | 0.1° |
| H19 | C26 | C27 | H20 | 0.8° | 0.1° |
| H20 | C27 | C28 | H21 | 1.1° | 0.0° |
