UNM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| BR13 | C01 | sing | 1.89Å | 1.99Å | |
| C01 | C03 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.41Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | C08 | sing | 1.46Å | 1.44Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | O07 | sing | 1.35Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.44Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N21 | C06 | sing | 1.40Å | 1.38Å | |
| O07 | C09 | sing | 1.35Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | sing | 1.47Å | 1.43Å | |
| O11 | C10 | doub | 1.22Å | 1.27Å | |
| C10 | O12 | sing | 1.35Å | 1.33Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C19 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.59Å | |
| C14 | N21 | sing | 1.46Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.58Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N20 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.59Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 1.01Å | 1.00Å | |
| N20 | HN2A | sing | 1.01Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | BR13 | 113.6° | 119.8° |
| C05 | C01 | C03 | 128.2° | 120.5° |
| C01 | C05 | C06 | 117.1° | 120.7° |
| C01 | C05 | H05 | 121.5° | 119.6° |
| BR13 | C01 | C03 | 118.0° | 119.7° |
| C01 | C03 | C02 | 113.7° | 119.8° |
| C01 | C03 | H03 | 123.2° | 120.1° |
| C04 | C02 | C03 | 121.2° | 120.2° |
| C04 | C02 | C08 | 105.6° | 105.8° |
| C02 | C04 | C06 | 123.5° | 119.2° |
| C02 | C04 | O07 | 113.7° | 107.7° |
| C03 | C02 | C08 | 132.8° | 134.1° |
| C02 | C03 | H03 | 123.2° | 120.1° |
| C02 | C08 | C09 | 101.8° | 106.1° |
| C02 | C08 | H08 | 129.1° | 127.0° |
| C06 | C04 | O07 | 122.8° | 133.2° |
| C04 | C06 | C05 | 116.1° | 119.7° |
| C04 | C06 | N21 | 124.7° | 120.2° |
| C04 | O07 | C09 | 102.8° | 110.8° |
| C06 | C05 | H05 | 121.4° | 119.7° |
| C05 | C06 | N21 | 119.2° | 120.1° |
| C06 | N21 | C14 | 125.9° | 120.0° |
| C06 | N21 | HN21 | 104.3° | 120.0° |
| O07 | C09 | C08 | 116.1° | 109.7° |
| O07 | C09 | C10 | 114.7° | 125.1° |
| C09 | C08 | H08 | 129.1° | 126.9° |
| C08 | C09 | C10 | 129.2° | 125.2° |
| C09 | C10 | O11 | 118.1° | 120.0° |
| C09 | C10 | O12 | 117.9° | 120.0° |
| O11 | C10 | O12 | 123.7° | 119.9° |
| C10 | O12 | HO12 | 109.5° | 117.1° |
| C19 | C14 | C15 | 105.4° | 109.5° |
| C19 | C14 | N21 | 109.3° | 109.5° |
| C19 | C14 | H14 | 113.2° | 109.4° |
| C14 | C19 | C18 | 117.8° | 109.5° |
| C14 | C19 | H19 | 106.8° | 109.5° |
| C14 | C19 | H19A | 106.8° | 109.5° |
| C15 | C14 | N21 | 112.4° | 109.5° |
| C15 | C14 | H14 | 110.2° | 109.4° |
| C14 | C15 | C16 | 111.3° | 109.4° |
| C14 | C15 | H15 | 108.9° | 109.5° |
| C14 | C15 | H15A | 108.9° | 109.5° |
| N21 | C14 | H14 | 106.4° | 109.5° |
| C14 | N21 | HN21 | 104.3° | 120.0° |
| C16 | C15 | H15 | 108.8° | 109.5° |
| C16 | C15 | H15A | 108.9° | 109.5° |
| C15 | C16 | C17 | 113.6° | 109.5° |
| C15 | C16 | H16 | 108.1° | 109.4° |
| C15 | C16 | H16A | 108.1° | 109.4° |
| H15 | C15 | H15A | 110.1° | 109.5° |
| C17 | C16 | H16 | 108.1° | 109.5° |
| C17 | C16 | H16A | 108.1° | 109.5° |
| C16 | C17 | N20 | 115.1° | 109.5° |
| C16 | C17 | C18 | 107.1° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C16 | H16A | 110.8° | 109.5° |
| N20 | C17 | C18 | 115.1° | 109.4° |
| N20 | C17 | H17 | 100.3° | 109.5° |
| C17 | N20 | HN20 | 109.5° | 111.0° |
| C17 | N20 | HN2A | 109.5° | 111.0° |
| C18 | C17 | H17 | 109.5° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.4° |
| C17 | C18 | H18 | 108.2° | 109.5° |
| C17 | C18 | H18A | 108.2° | 109.5° |
| C19 | C18 | H18 | 108.2° | 109.5° |
| C19 | C18 | H18A | 108.2° | 109.4° |
| C18 | C19 | H19 | 106.8° | 109.5° |
| C18 | C19 | H19A | 106.8° | 109.4° |
| H18 | C18 | H18A | 110.7° | 109.5° |
| H19 | C19 | H19A | 112.0° | 109.5° |
| HN20 | N20 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | BR13 | C03 | 174.8° | 179.8° |
| C05 | C01 | C03 | C02 | 1.5° | 0.0° |
| C05 | C01 | C03 | H03 | 178.5° | 180.0° |
| C01 | C05 | C06 | C04 | 1.1° | 0.0° |
| C01 | C05 | C06 | H05 | 180.0° | 180.0° |
| C01 | C05 | C06 | N21 | 177.0° | 180.0° |
| BR13 | C01 | C03 | C02 | 175.5° | 179.7° |
| BR13 | C01 | C03 | H03 | 4.5° | 0.2° |
| BR13 | C01 | C05 | C06 | 177.9° | 179.7° |
| BR13 | C01 | C05 | H05 | 2.1° | 0.3° |
| C01 | C03 | C02 | C04 | 3.3° | 0.0° |
| C01 | C03 | C02 | H03 | 180.0° | 180.0° |
| C01 | C03 | C02 | C08 | 174.2° | 180.0° |
| C03 | C01 | C05 | C06 | 3.7° | 0.0° |
| C03 | C01 | C05 | H05 | 176.3° | 180.0° |
| C04 | C02 | C03 | C08 | 171.0° | 180.0° |
| C04 | C02 | C03 | H03 | 176.7° | 180.0° |
| C02 | C04 | C06 | O07 | 178.8° | 179.9° |
| C02 | C04 | C06 | C05 | 3.5° | 0.0° |
| C02 | C04 | C06 | N21 | 178.6° | 179.9° |
| C02 | C04 | O07 | C09 | 0.8° | 0.0° |
| C04 | C02 | C08 | C09 | 2.3° | 0.0° |
| C04 | C02 | C08 | H08 | 177.7° | 180.0° |
| C03 | C02 | C04 | C06 | 5.9° | 0.0° |
| C03 | C02 | C04 | O07 | 175.2° | 180.0° |
| C03 | C02 | C08 | C09 | 174.3° | 180.0° |
| C03 | C02 | C08 | H08 | 5.7° | 0.0° |
| C08 | C02 | C03 | H03 | 5.8° | 0.1° |
| C08 | C02 | C04 | C06 | 179.1° | 180.0° |
| C08 | C02 | C04 | O07 | 2.1° | 0.0° |
| C02 | C08 | C09 | O07 | 2.0° | 0.0° |
| C02 | C08 | C09 | H08 | 180.0° | 180.0° |
| C02 | C08 | C09 | C10 | 175.0° | 180.0° |
| C04 | C06 | C05 | N21 | 178.0° | 179.9° |
| C04 | C06 | C05 | H05 | 178.9° | 180.0° |
| C06 | C04 | O07 | C09 | 179.7° | 179.9° |
| C04 | C06 | N21 | C14 | 173.0° | 180.0° |
| C04 | C06 | N21 | HN21 | 53.0° | 0.1° |
| O07 | C04 | C06 | C05 | 177.8° | 179.9° |
| O07 | C04 | C06 | N21 | 0.1° | 0.0° |
| C04 | O07 | C09 | C08 | 0.8° | 0.0° |
| C04 | O07 | C09 | C10 | 176.6° | 180.0° |
| C05 | C06 | N21 | C14 | 9.2° | 0.1° |
| C05 | C06 | N21 | HN21 | 129.2° | 180.0° |
| H05 | C05 | C06 | N21 | 3.1° | 0.0° |
| C06 | N21 | C14 | C19 | 178.4° | 84.9° |
| C06 | N21 | C14 | C15 | 64.9° | 155.0° |
| C06 | N21 | C14 | HN21 | 120.0° | 179.9° |
| C06 | N21 | C14 | H14 | 55.8° | 35.1° |
| O07 | C09 | C08 | C10 | 177.0° | 180.0° |
| O07 | C09 | C08 | H08 | 178.0° | 180.0° |
| O07 | C09 | C10 | O11 | 3.3° | 180.0° |
| O07 | C09 | C10 | O12 | 171.5° | 0.0° |
| C08 | C09 | C10 | O11 | 179.7° | 0.0° |
| C08 | C09 | C10 | O12 | 5.5° | 180.0° |
| H08 | C08 | C09 | C10 | 5.0° | 0.0° |
| C09 | C10 | O11 | O12 | 174.5° | 180.0° |
| C09 | C10 | O12 | HO12 | 174.5° | 180.0° |
| O11 | C10 | O12 | HO12 | 0.0° | 0.0° |
| C19 | C14 | C15 | N21 | 119.0° | 120.1° |
| C19 | C14 | C15 | H14 | 122.5° | 119.9° |
| C19 | C14 | N21 | H14 | 122.6° | 120.0° |
| C19 | C14 | C15 | C16 | 56.8° | 60.0° |
| C19 | C14 | C15 | H15 | 63.2° | 60.0° |
| C19 | C14 | C15 | H15A | 176.8° | 180.0° |
| C14 | C19 | C18 | C17 | 52.9° | 60.0° |
| C14 | C19 | C18 | H19 | 120.0° | 120.0° |
| C14 | C19 | C18 | H19A | 120.0° | 120.0° |
| C14 | C19 | C18 | H18 | 172.9° | 180.0° |
| C14 | C19 | C18 | H18A | 67.1° | 60.0° |
| C14 | C19 | H19 | H19A | 116.6° | 120.0° |
| C19 | C14 | N21 | HN21 | 61.6° | 95.0° |
| C15 | C14 | N21 | H14 | 120.7° | 119.9° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 119.3° | 120.0° |
| C14 | C15 | C16 | C17 | 62.0° | 60.0° |
| C14 | C15 | C16 | H16 | 178.0° | 180.0° |
| C14 | C15 | C16 | H16A | 58.0° | 60.0° |
| C15 | C14 | C19 | C18 | 54.2° | 60.0° |
| C15 | C14 | C19 | H19 | 174.2° | 180.0° |
| C15 | C14 | C19 | H19A | 65.8° | 59.9° |
| C15 | C14 | N21 | HN21 | 55.1° | 25.1° |
| N21 | C14 | C15 | C16 | 62.2° | 60.1° |
| N21 | C14 | C15 | H15 | 177.8° | 179.9° |
| N21 | C14 | C15 | H15A | 57.8° | 60.0° |
| N21 | C14 | C19 | C18 | 66.8° | 60.0° |
| N21 | C14 | C19 | H19 | 53.2° | 60.0° |
| N21 | C14 | C19 | H19A | 173.2° | 180.0° |
| H14 | C14 | C15 | C16 | 179.3° | 180.0° |
| H14 | C14 | C15 | H15 | 59.3° | 60.0° |
| H14 | C14 | C15 | H15A | 60.7° | 60.0° |
| H14 | C14 | C19 | C18 | 174.8° | 180.0° |
| H14 | C14 | C19 | H19 | 65.3° | 60.0° |
| H14 | C14 | C19 | H19A | 54.7° | 60.0° |
| H14 | C14 | N21 | HN21 | 175.8° | 145.0° |
| C16 | C15 | H15 | H15A | 119.2° | 120.1° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 118.3° | 119.9° |
| C15 | C16 | C17 | N20 | 176.2° | 180.0° |
| C15 | C16 | C17 | C18 | 54.4° | 60.1° |
| C15 | C16 | C17 | H17 | 64.2° | 60.0° |
| H15 | C15 | C16 | C17 | 58.0° | 60.0° |
| H15 | C15 | C16 | H16 | 62.0° | 60.0° |
| H15 | C15 | C16 | H16A | 178.0° | 180.0° |
| H15A | C15 | C16 | C17 | 177.9° | 180.0° |
| H15A | C15 | C16 | H16 | 58.0° | 60.0° |
| H15A | C15 | C16 | H16A | 62.0° | 59.9° |
| C17 | C16 | H16 | H16A | 118.3° | 120.1° |
| C16 | C17 | N20 | C18 | 125.3° | 120.0° |
| C16 | C17 | N20 | H17 | 117.3° | 120.0° |
| C16 | C17 | C18 | H17 | 118.6° | 120.0° |
| C16 | C17 | C18 | C19 | 47.9° | 60.0° |
| C16 | C17 | C18 | H18 | 167.9° | 180.0° |
| C16 | C17 | C18 | H18A | 72.1° | 59.9° |
| C16 | C17 | N20 | HN20 | 180.0° | 180.0° |
| C16 | C17 | N20 | HN2A | 60.0° | 56.1° |
| H16 | C16 | C17 | N20 | 56.2° | 60.0° |
| H16 | C16 | C17 | C18 | 174.5° | 180.0° |
| H16 | C16 | C17 | H17 | 55.8° | 60.0° |
| H16A | C16 | C17 | N20 | 63.8° | 60.0° |
| H16A | C16 | C17 | C18 | 65.5° | 59.9° |
| H16A | C16 | C17 | H17 | 175.8° | 179.9° |
| N20 | C17 | C18 | H17 | 112.0° | 120.0° |
| N20 | C17 | C18 | C19 | 177.3° | 180.0° |
| N20 | C17 | C18 | H18 | 62.7° | 60.0° |
| N20 | C17 | C18 | H18A | 57.3° | 60.0° |
| C17 | N20 | HN20 | HN2A | 120.0° | 124.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 118.5° | 120.1° |
| C17 | C18 | C19 | H19 | 172.9° | 180.0° |
| C17 | C18 | C19 | H19A | 67.1° | 60.0° |
| C18 | C17 | N20 | HN20 | 54.7° | 60.0° |
| C18 | C17 | N20 | HN2A | 174.7° | 176.1° |
| H17 | C17 | C18 | C19 | 70.7° | 60.0° |
| H17 | C17 | C18 | H18 | 49.3° | 60.0° |
| H17 | C17 | C18 | H18A | 169.3° | 179.9° |
| H17 | C17 | N20 | HN20 | 62.7° | 60.0° |
| H17 | C17 | N20 | HN2A | 57.3° | 63.9° |
| C19 | C18 | H18 | H18A | 118.4° | 119.9° |
| C18 | C19 | H19 | H19A | 116.6° | 119.9° |
| H18 | C18 | C19 | H19 | 67.1° | 59.9° |
| H18 | C18 | C19 | H19A | 52.9° | 60.0° |
| H18A | C18 | C19 | H19 | 52.9° | 60.1° |
| H18A | C18 | C19 | H19A | 172.9° | 180.0° |
