A1I97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.56Å | |
| N03 | C02 | sing | 1.31Å | 1.48Å | Aromatic |
| C04 | N03 | doub | 1.29Å | 1.35Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| S07 | C04 | sing | 1.71Å | 1.82Å | Aromatic |
| C08 | S07 | sing | 1.76Å | 1.77Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.55Å | |
| O10 | C09 | doub | 1.22Å | 1.26Å | |
| N11 | C09 | sing | 1.35Å | 1.46Å | |
| C12 | N11 | sing | 1.40Å | 1.50Å | |
| C13 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.41Å | |
| C18 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C08 | doub | 1.36Å | 1.44Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N06 | H062 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 117.3° | 122.9° |
| C01 | C02 | C08 | 128.3° | 122.9° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | N03 | C04 | 113.2° | 117.4° |
| N03 | C02 | C08 | 114.4° | 114.2° |
| N03 | C04 | C05 | 133.4° | 124.9° |
| N03 | C04 | S07 | 110.8° | 110.4° |
| N06 | C05 | C04 | 116.9° | 109.5° |
| N06 | C05 | H052 | 107.6° | 109.5° |
| N06 | C05 | H051 | 107.6° | 109.4° |
| C05 | N06 | H062 | 109.5° | 111.0° |
| C05 | N06 | H061 | 109.5° | 111.0° |
| C05 | C04 | S07 | 115.8° | 124.8° |
| C04 | C05 | H052 | 107.6° | 109.5° |
| C04 | C05 | H051 | 107.6° | 109.5° |
| C04 | S07 | C08 | 93.4° | 90.3° |
| S07 | C08 | C09 | 116.1° | 126.1° |
| S07 | C08 | C02 | 108.2° | 107.7° |
| C08 | C09 | O10 | 116.7° | 120.0° |
| C08 | C09 | N11 | 127.9° | 120.0° |
| C09 | C08 | C02 | 135.8° | 126.1° |
| O10 | C09 | N11 | 115.4° | 120.0° |
| C09 | N11 | C12 | 131.3° | 120.0° |
| C09 | N11 | H111 | 114.3° | 120.0° |
| N11 | C12 | C13 | 122.8° | 120.0° |
| N11 | C12 | C18 | 120.7° | 120.1° |
| C12 | N11 | H111 | 114.4° | 120.1° |
| C12 | C13 | C14 | 121.3° | 120.1° |
| C13 | C12 | C18 | 116.5° | 119.9° |
| C12 | C13 | H131 | 119.3° | 119.9° |
| C13 | C14 | C15 | 121.3° | 120.1° |
| C14 | C13 | H131 | 119.4° | 120.0° |
| C13 | C14 | H141 | 119.4° | 119.9° |
| C14 | C15 | C16 | 116.6° | 120.1° |
| C14 | C15 | H151 | 121.7° | 119.9° |
| C15 | C14 | H141 | 119.4° | 119.9° |
| C15 | C16 | O17 | 117.0° | 120.0° |
| C15 | C16 | C18 | 123.6° | 120.0° |
| C16 | C15 | H151 | 121.7° | 120.0° |
| O17 | C16 | C18 | 119.5° | 120.0° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C18 | C12 | 120.8° | 119.8° |
| C16 | C18 | H181 | 119.6° | 120.1° |
| C12 | C18 | H181 | 119.6° | 120.1° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.4° | 109.5° |
| H062 | N06 | H061 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C08 | 179.6° | 179.8° |
| C01 | C02 | N03 | C04 | 179.4° | 180.0° |
| C01 | C02 | C08 | S07 | 179.5° | 180.0° |
| C01 | C02 | C08 | C09 | 1.1° | 0.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | N03 | C04 | C05 | 179.8° | 179.9° |
| C02 | N03 | C04 | S07 | 0.2° | 0.1° |
| N03 | C02 | C08 | S07 | 0.1° | 0.3° |
| N03 | C02 | C08 | C09 | 179.3° | 179.8° |
| N03 | C02 | C01 | H013 | 0.0° | 90.2° |
| N03 | C02 | C01 | H011 | 120.0° | 29.8° |
| N03 | C02 | C01 | H012 | 120.0° | 149.7° |
| N03 | C04 | C05 | N06 | 140.5° | 90.0° |
| N03 | C04 | C05 | S07 | 179.9° | 179.8° |
| N03 | C04 | S07 | C08 | 0.1° | 0.0° |
| C04 | N03 | C02 | C08 | 0.2° | 0.3° |
| N03 | C04 | C05 | H052 | 98.4° | 150.0° |
| N03 | C04 | C05 | H051 | 19.4° | 29.9° |
| N06 | C05 | C04 | H052 | 121.1° | 120.0° |
| N06 | C05 | C04 | H051 | 121.1° | 119.9° |
| N06 | C05 | C04 | S07 | 39.4° | 90.2° |
| N06 | C05 | H052 | H051 | 116.6° | 119.9° |
| C05 | N06 | H062 | H061 | 120.0° | 123.9° |
| C05 | C04 | S07 | C08 | 179.8° | 179.8° |
| C04 | C05 | H052 | H051 | 116.6° | 120.0° |
| C04 | C05 | N06 | H062 | 180.0° | 56.1° |
| C04 | C05 | N06 | H061 | 60.0° | 180.0° |
| C04 | S07 | C08 | C09 | 179.5° | 179.8° |
| C04 | S07 | C08 | C02 | 0.0° | 0.2° |
| S07 | C04 | C05 | H052 | 81.6° | 29.8° |
| S07 | C04 | C05 | H051 | 160.5° | 149.9° |
| S07 | C08 | C09 | C02 | 179.4° | 180.0° |
| S07 | C08 | C09 | O10 | 173.8° | 180.0° |
| S07 | C08 | C09 | N11 | 5.4° | 0.0° |
| C08 | C09 | O10 | N11 | 179.3° | 180.0° |
| C08 | C09 | N11 | C12 | 179.9° | 174.7° |
| C08 | C09 | N11 | H111 | 0.1° | 5.3° |
| O10 | C09 | N11 | C12 | 0.7° | 5.3° |
| O10 | C09 | C08 | C02 | 5.5° | 0.0° |
| O10 | C09 | N11 | H111 | 179.3° | 174.7° |
| C09 | N11 | C12 | H111 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 16.5° | 146.6° |
| N11 | C09 | C08 | C02 | 175.2° | 180.0° |
| C09 | N11 | C12 | C18 | 164.7° | 33.4° |
| N11 | C12 | C13 | C18 | 178.9° | 180.0° |
| N11 | C12 | C13 | C14 | 179.4° | 179.8° |
| N11 | C12 | C18 | C16 | 179.7° | 180.0° |
| N11 | C12 | C13 | H131 | 0.6° | 0.0° |
| N11 | C12 | C18 | H181 | 0.3° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C18 | C16 | 0.8° | 0.0° |
| C12 | C13 | C14 | H141 | 179.9° | 179.9° |
| C13 | C12 | C18 | H181 | 179.2° | 180.0° |
| C13 | C12 | N11 | H111 | 163.5° | 33.3° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.5° |
| C14 | C13 | C12 | C18 | 0.5° | 0.2° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.5° |
| C14 | C15 | C16 | O17 | 179.8° | 180.0° |
| C14 | C15 | C16 | C18 | 0.1° | 0.7° |
| C15 | C14 | C13 | H131 | 179.9° | 179.7° |
| C15 | C16 | O17 | C18 | 179.9° | 179.3° |
| C15 | C16 | C18 | C12 | 0.6° | 0.5° |
| C16 | C15 | C14 | H141 | 179.6° | 179.6° |
| C15 | C16 | C18 | H181 | 179.4° | 179.5° |
| C15 | C16 | O17 | H171 | 180.0° | 89.9° |
| O17 | C16 | C18 | C12 | 179.6° | 179.8° |
| O17 | C16 | C15 | H151 | 0.2° | 0.5° |
| O17 | C16 | C18 | H181 | 0.5° | 0.2° |
| C16 | C18 | C12 | H181 | 180.0° | 180.0° |
| C18 | C16 | C15 | H151 | 179.9° | 179.8° |
| C18 | C16 | O17 | H171 | 0.1° | 90.8° |
| C08 | C02 | C01 | H013 | 179.6° | 90.0° |
| C08 | C02 | C01 | H011 | 59.6° | 150.0° |
| C08 | C02 | C01 | H012 | 60.4° | 30.0° |
| C18 | C12 | C13 | H131 | 179.5° | 180.0° |
| C18 | C12 | N11 | H111 | 15.3° | 146.7° |
| H131 | C13 | C14 | H141 | 0.1° | 0.2° |
| H151 | C15 | C14 | H141 | 0.4° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H052 | C05 | N06 | H062 | 58.9° | 64.0° |
| H052 | C05 | N06 | H061 | 61.1° | 59.9° |
| H051 | C05 | N06 | H062 | 58.9° | 176.1° |
| H051 | C05 | N06 | H061 | 178.9° | 60.0° |
