9OB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | N05 | doub | 1.29Å | 1.33Å | Aromatic |
| N04 | N03 | sing | 1.29Å | 1.31Å | Aromatic |
| N05 | C01 | sing | 1.34Å | 1.33Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.34Å | Aromatic |
| C01 | C02 | doub | 1.35Å | 1.44Å | Aromatic |
| C01 | C06 | sing | 1.51Å | 1.53Å | |
| C02 | C17 | sing | 1.51Å | 1.53Å | |
| C06 | N07 | sing | 1.47Å | 1.45Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| O10 | S08 | doub | 1.42Å | 1.46Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| N07 | S08 | sing | 1.66Å | 1.71Å | |
| S08 | C11 | sing | 1.76Å | 1.76Å | |
| S08 | O09 | doub | 1.42Å | 1.46Å | |
| C13 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | N04 | N03 | 110.4° | 110.2° |
| N04 | N05 | C01 | 108.3° | 108.8° |
| N04 | N03 | C02 | 109.7° | 108.3° |
| N04 | N03 | H1 | 125.2° | 125.9° |
| N05 | C01 | C02 | 106.8° | 106.6° |
| N05 | C01 | C06 | 127.1° | 126.7° |
| N03 | C02 | C01 | 104.9° | 106.1° |
| N03 | C02 | C17 | 129.1° | 126.9° |
| C02 | N03 | H1 | 125.2° | 125.9° |
| C02 | C01 | C06 | 126.1° | 126.7° |
| C01 | C02 | C17 | 126.0° | 126.9° |
| C01 | C06 | N07 | 111.5° | 109.5° |
| C01 | C06 | H061 | 109.0° | 109.5° |
| C01 | C06 | H062 | 109.0° | 109.5° |
| C02 | C17 | N18 | 114.5° | 109.5° |
| C02 | C17 | H171 | 108.2° | 109.5° |
| C02 | C17 | H172 | 108.2° | 109.5° |
| C06 | N07 | S08 | 119.2° | 120.0° |
| N07 | C06 | H061 | 109.0° | 109.5° |
| N07 | C06 | H062 | 109.0° | 109.4° |
| C06 | N07 | H071 | 107.0° | 120.0° |
| C17 | N18 | C19 | 113.1° | 111.0° |
| N18 | C17 | H171 | 108.2° | 109.5° |
| N18 | C17 | H172 | 108.2° | 109.4° |
| C17 | N18 | H181 | 108.5° | 111.0° |
| O10 | S08 | N07 | 114.0° | 106.4° |
| O10 | S08 | C11 | 112.6° | 106.4° |
| O10 | S08 | O09 | 102.8° | 123.2° |
| N18 | C19 | C20 | 110.4° | 109.5° |
| N18 | C19 | H191 | 109.2° | 109.4° |
| N18 | C19 | H192 | 109.2° | 109.5° |
| C19 | N18 | H181 | 108.6° | 111.0° |
| N07 | S08 | C11 | 107.4° | 107.2° |
| N07 | S08 | O09 | 112.4° | 106.4° |
| S08 | N07 | H071 | 107.0° | 120.0° |
| C11 | S08 | O09 | 107.4° | 106.4° |
| S08 | C11 | C13 | 114.8° | 120.0° |
| S08 | C11 | C12 | 118.9° | 120.0° |
| C11 | C13 | C14 | 117.5° | 120.0° |
| C13 | C11 | C12 | 126.2° | 120.0° |
| C11 | C13 | H131 | 121.2° | 120.0° |
| C13 | C14 | C15 | 116.0° | 120.0° |
| C14 | C13 | H131 | 121.2° | 120.0° |
| C13 | C14 | H141 | 122.0° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | C25 | 120.2° | 120.0° |
| C20 | C19 | H191 | 109.2° | 109.5° |
| C20 | C19 | H192 | 109.3° | 109.5° |
| C11 | C12 | C16 | 115.9° | 120.0° |
| C11 | C12 | H121 | 122.0° | 120.0° |
| C14 | C15 | C16 | 128.7° | 120.0° |
| C14 | C15 | H151 | 115.7° | 120.0° |
| C15 | C14 | H141 | 122.0° | 120.0° |
| C12 | C16 | C15 | 115.7° | 120.0° |
| C16 | C12 | H121 | 122.1° | 120.0° |
| C12 | C16 | H161 | 122.1° | 120.0° |
| C16 | C15 | H151 | 115.7° | 120.0° |
| C15 | C16 | H161 | 122.2° | 120.0° |
| C21 | C20 | C25 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C20 | C25 | C24 | 119.7° | 120.0° |
| C20 | C25 | H251 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.2° | 120.0° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C23 | C22 | H221 | 119.9° | 120.0° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | N04 | N03 | C02 | 0.1° | 0.3° |
| N04 | N05 | C01 | C02 | 0.5° | 0.5° |
| N04 | N05 | C01 | C06 | 179.9° | 179.8° |
| N05 | N04 | N03 | H1 | 179.9° | 179.7° |
| N03 | N04 | N05 | C01 | 0.3° | 0.5° |
| N04 | N03 | C02 | H1 | 180.0° | 180.0° |
| N04 | N03 | C02 | C01 | 0.4° | 0.0° |
| N04 | N03 | C02 | C17 | 178.8° | 180.0° |
| N05 | C01 | C02 | N03 | 0.5° | 0.3° |
| N05 | C01 | C02 | C06 | 179.6° | 179.7° |
| N05 | C01 | C02 | C17 | 179.0° | 179.7° |
| N05 | C01 | C06 | N07 | 106.3° | 89.7° |
| N05 | C01 | C06 | H061 | 133.4° | 30.3° |
| N05 | C01 | C06 | H062 | 14.0° | 150.4° |
| N03 | C02 | C01 | C17 | 178.5° | 180.0° |
| N03 | C02 | C01 | C06 | 179.9° | 180.0° |
| N03 | C02 | C17 | N18 | 26.0° | 100.1° |
| N03 | C02 | C17 | H171 | 94.7° | 20.0° |
| N03 | C02 | C17 | H172 | 146.8° | 140.0° |
| C02 | C01 | C06 | N07 | 73.3° | 90.0° |
| C01 | C02 | C17 | N18 | 155.9° | 80.0° |
| C01 | C02 | C17 | H171 | 83.4° | 160.0° |
| C01 | C02 | C17 | H172 | 35.1° | 40.0° |
| C02 | C01 | C06 | H061 | 47.1° | 150.0° |
| C02 | C01 | C06 | H062 | 166.4° | 30.0° |
| C01 | C02 | N03 | H1 | 179.6° | 180.0° |
| C06 | C01 | C02 | C17 | 1.4° | 0.0° |
| C01 | C06 | N07 | H061 | 120.3° | 120.0° |
| C01 | C06 | N07 | H062 | 120.3° | 120.0° |
| C01 | C06 | N07 | S08 | 112.0° | 165.0° |
| C01 | C06 | H061 | H062 | 119.1° | 120.0° |
| C01 | C06 | N07 | H071 | 9.4° | 15.0° |
| C02 | C17 | N18 | H171 | 120.7° | 120.0° |
| C02 | C17 | N18 | H172 | 120.7° | 120.0° |
| C02 | C17 | N18 | C19 | 57.5° | 180.0° |
| C02 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | C02 | N03 | H1 | 1.2° | 0.0° |
| C02 | C17 | N18 | H181 | 63.0° | 56.0° |
| C06 | N07 | S08 | O10 | 33.3° | 178.5° |
| C06 | N07 | S08 | H071 | 121.4° | 180.0° |
| C06 | N07 | S08 | C11 | 92.2° | 65.0° |
| C06 | N07 | S08 | O09 | 149.9° | 48.5° |
| N07 | C06 | H061 | H062 | 119.1° | 120.0° |
| C17 | N18 | C19 | H181 | 120.5° | 124.0° |
| C17 | N18 | C19 | C20 | 55.0° | 180.0° |
| N18 | C17 | H171 | H172 | 117.7° | 120.0° |
| C17 | N18 | C19 | H191 | 65.1° | 60.0° |
| C17 | N18 | C19 | H192 | 175.2° | 60.0° |
| O10 | S08 | N07 | C11 | 125.6° | 113.5° |
| O10 | S08 | N07 | O09 | 116.5° | 133.0° |
| O10 | S08 | C11 | O09 | 112.5° | 132.9° |
| O10 | S08 | C11 | C13 | 129.9° | 23.5° |
| O10 | S08 | C11 | C12 | 51.7° | 156.5° |
| O10 | S08 | N07 | H071 | 154.7° | 1.5° |
| N18 | C19 | C20 | H191 | 120.1° | 119.9° |
| N18 | C19 | C20 | H192 | 120.1° | 120.0° |
| N18 | C19 | C20 | C21 | 120.5° | 90.0° |
| N18 | C19 | C20 | C25 | 59.0° | 89.7° |
| C19 | N18 | C17 | H171 | 178.2° | 60.0° |
| C19 | N18 | C17 | H172 | 63.3° | 60.0° |
| N18 | C19 | H191 | H192 | 119.5° | 120.0° |
| N07 | S08 | C11 | O09 | 121.1° | 113.5° |
| N07 | S08 | C11 | C13 | 3.5° | 90.0° |
| N07 | S08 | C11 | C12 | 178.1° | 90.0° |
| S08 | N07 | C06 | H061 | 127.7° | 45.0° |
| S08 | N07 | C06 | H062 | 8.3° | 75.0° |
| S08 | C11 | C13 | C12 | 178.3° | 179.9° |
| S08 | C11 | C13 | C14 | 178.2° | 180.0° |
| S08 | C11 | C12 | C16 | 178.5° | 180.0° |
| S08 | C11 | C13 | H131 | 1.7° | 0.3° |
| S08 | C11 | C12 | H121 | 1.5° | 0.0° |
| C11 | S08 | N07 | H071 | 29.1° | 115.0° |
| O09 | S08 | C11 | C13 | 117.7° | 156.4° |
| O09 | S08 | C11 | C12 | 60.8° | 23.5° |
| O09 | S08 | N07 | H071 | 88.8° | 131.5° |
| C11 | C13 | C14 | H131 | 180.0° | 179.7° |
| C11 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C11 | C12 | C16 | 0.2° | 0.0° |
| C13 | C11 | C12 | H121 | 179.8° | 179.9° |
| C11 | C13 | C14 | H141 | 179.9° | 180.0° |
| C14 | C13 | C11 | C12 | 0.1° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H151 | 179.9° | 180.0° |
| C19 | C20 | C21 | C25 | 179.5° | 179.7° |
| C19 | C20 | C21 | C22 | 179.6° | 179.7° |
| C19 | C20 | C25 | C24 | 179.9° | 179.8° |
| C19 | C20 | C21 | H211 | 0.4° | 0.2° |
| C20 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | C20 | C25 | H251 | 0.1° | 0.3° |
| C20 | C19 | N18 | H181 | 175.5° | 56.0° |
| C11 | C12 | C16 | H121 | 180.0° | 180.0° |
| C11 | C12 | C16 | C15 | 0.4° | 0.0° |
| C12 | C11 | C13 | H131 | 179.9° | 179.7° |
| C11 | C12 | C16 | H161 | 179.6° | 179.9° |
| C14 | C15 | C16 | C12 | 0.4° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 179.9° | 179.7° |
| C14 | C15 | C16 | H161 | 179.6° | 179.9° |
| C12 | C16 | C15 | H161 | 180.0° | 180.0° |
| C12 | C16 | C15 | H151 | 179.6° | 180.0° |
| C15 | C16 | C12 | H121 | 179.6° | 179.9° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C21 | C20 | C25 | C24 | 0.4° | 0.1° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H221 | 179.9° | 179.9° |
| C21 | C20 | C19 | H191 | 0.4° | 150.0° |
| C21 | C20 | C19 | H192 | 119.4° | 30.0° |
| C21 | C20 | C25 | H251 | 179.6° | 180.0° |
| C25 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C25 | C24 | H251 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.6° | 0.1° |
| C25 | C20 | C21 | H211 | 180.0° | 179.9° |
| C20 | C25 | C24 | H241 | 179.5° | 180.0° |
| C25 | C20 | C19 | H191 | 179.2° | 30.2° |
| C25 | C20 | C19 | H192 | 61.1° | 150.3° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H231 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.4° | 0.1° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 179.6° | 179.9° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C23 | C24 | H241 | 179.6° | 180.0° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C23 | C24 | C25 | H251 | 179.4° | 179.9° |
| H131 | C13 | C14 | H141 | 0.1° | 0.3° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.0° |
| H171 | C17 | N18 | H181 | 57.7° | 176.0° |
| H172 | C17 | N18 | H181 | 176.2° | 64.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.0° |
| H221 | C22 | C23 | H231 | 0.1° | 0.1° |
| H241 | C24 | C23 | H231 | 0.4° | 0.0° |
| H241 | C24 | C25 | H251 | 0.6° | 0.0° |
| H061 | C06 | N07 | H071 | 110.9° | 135.0° |
| H062 | C06 | N07 | H071 | 129.7° | 105.0° |
| H121 | C12 | C16 | H161 | 0.4° | 0.1° |
| H191 | C19 | N18 | H181 | 55.4° | 64.0° |
| H192 | C19 | N18 | H181 | 64.3° | 176.0° |
