A1C1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.35Å | 1.44Å | |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| N05 | C04 | sing | 1.46Å | 1.45Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| S13 | N05 | sing | 1.66Å | 1.72Å | |
| O14 | S13 | doub | 1.42Å | 1.48Å | |
| O15 | S13 | doub | 1.42Å | 1.47Å | |
| C16 | S13 | sing | 1.76Å | 1.82Å | |
| C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.31Å | Aromatic |
| C19 | N18 | sing | 1.38Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.47Å | 1.52Å | |
| O22 | C21 | doub | 1.22Å | 1.26Å | |
| O23 | C21 | sing | 1.35Å | 1.28Å | |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | O03 | 120.3° | 120.0° |
| N01 | C02 | C04 | 119.1° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| O03 | C02 | C04 | 120.6° | 120.0° |
| C02 | C04 | N05 | 109.4° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.5° |
| C02 | C04 | H041 | 109.5° | 109.4° |
| C04 | N05 | C06 | 122.4° | 120.0° |
| C04 | N05 | S13 | 117.8° | 120.0° |
| N05 | C04 | H042 | 109.5° | 109.5° |
| N05 | C04 | H041 | 109.5° | 109.5° |
| C06 | C07 | C08 | 118.9° | 120.0° |
| C07 | C06 | N05 | 113.7° | 109.5° |
| C06 | C07 | C12 | 121.0° | 120.0° |
| C07 | C06 | H062 | 108.4° | 109.5° |
| C07 | C06 | H061 | 108.4° | 109.5° |
| C07 | C08 | C09 | 119.3° | 120.0° |
| C08 | C07 | C12 | 120.1° | 120.0° |
| C07 | C08 | H081 | 120.4° | 120.0° |
| C08 | C09 | C10 | 121.3° | 120.0° |
| C09 | C08 | H081 | 120.4° | 120.0° |
| C08 | C09 | H091 | 119.3° | 120.0° |
| C09 | C10 | C11 | 119.4° | 120.0° |
| C09 | C10 | H101 | 120.3° | 120.1° |
| C10 | C09 | H091 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H101 | 120.3° | 119.9° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| C11 | C12 | C07 | 120.4° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.1° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C06 | N05 | S13 | 117.9° | 120.0° |
| N05 | C06 | H062 | 108.4° | 109.4° |
| N05 | C06 | H061 | 108.4° | 109.5° |
| N05 | S13 | O14 | 109.3° | 106.4° |
| N05 | S13 | O15 | 109.9° | 106.4° |
| N05 | S13 | C16 | 109.0° | 107.3° |
| O14 | S13 | O15 | 106.1° | 123.1° |
| O14 | S13 | C16 | 114.3° | 106.4° |
| O15 | S13 | C16 | 108.1° | 106.4° |
| S13 | C16 | C17 | 122.2° | 126.1° |
| S13 | C16 | C20 | 130.7° | 126.1° |
| C16 | C17 | N18 | 108.4° | 109.0° |
| C17 | C16 | C20 | 107.1° | 107.9° |
| C16 | C17 | H171 | 125.8° | 125.5° |
| C17 | N18 | C19 | 110.5° | 108.7° |
| N18 | C17 | H171 | 125.8° | 125.5° |
| C17 | N18 | H181 | 124.7° | 125.6° |
| N18 | C19 | C20 | 109.1° | 107.5° |
| N18 | C19 | C21 | 120.1° | 126.3° |
| C19 | N18 | H181 | 124.8° | 125.7° |
| C20 | C19 | C21 | 130.8° | 126.2° |
| C19 | C20 | C16 | 104.9° | 106.9° |
| C19 | C20 | H201 | 127.5° | 126.5° |
| C19 | C21 | O22 | 113.3° | 120.0° |
| C19 | C21 | O23 | 124.2° | 120.0° |
| O22 | C21 | O23 | 122.5° | 120.0° |
| C21 | O23 | H1 | 109.5° | 117.0° |
| C07 | C12 | H121 | 119.8° | 120.0° |
| C16 | C20 | H201 | 127.5° | 126.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | O03 | C04 | 179.6° | 180.0° |
| N01 | C02 | C04 | N05 | 134.4° | 180.0° |
| N01 | C02 | C04 | H042 | 105.6° | 59.9° |
| N01 | C02 | C04 | H041 | 14.4° | 60.0° |
| C02 | N01 | H012 | H011 | 180.0° | 180.0° |
| O03 | C02 | C04 | N05 | 46.0° | 0.0° |
| O03 | C02 | C04 | H042 | 74.0° | 120.0° |
| O03 | C02 | C04 | H041 | 166.0° | 120.0° |
| O03 | C02 | N01 | H012 | 0.0° | 180.0° |
| O03 | C02 | N01 | H011 | 180.0° | 0.0° |
| C02 | C04 | N05 | H042 | 120.0° | 120.0° |
| C02 | C04 | N05 | H041 | 120.0° | 120.0° |
| C02 | C04 | N05 | C06 | 79.9° | 85.1° |
| C02 | C04 | N05 | S13 | 84.1° | 95.0° |
| C02 | C04 | H042 | H041 | 120.0° | 120.0° |
| C04 | C02 | N01 | H012 | 179.7° | 0.0° |
| C04 | C02 | N01 | H011 | 0.4° | 180.0° |
| C04 | N05 | C06 | C07 | 46.1° | 84.9° |
| C04 | N05 | C06 | S13 | 164.0° | 179.9° |
| C04 | N05 | S13 | O14 | 162.9° | 156.5° |
| C04 | N05 | S13 | O15 | 46.8° | 23.6° |
| C04 | N05 | S13 | C16 | 71.5° | 90.0° |
| N05 | C04 | H042 | H041 | 120.0° | 120.0° |
| C04 | N05 | C06 | H062 | 74.5° | 35.0° |
| C04 | N05 | C06 | H061 | 166.8° | 155.0° |
| C06 | C07 | C08 | C12 | 179.6° | 179.7° |
| C06 | C07 | C08 | C09 | 179.6° | 179.7° |
| C06 | C07 | C12 | C11 | 179.6° | 180.0° |
| C07 | C06 | N05 | H062 | 120.6° | 120.0° |
| C07 | C06 | N05 | H061 | 120.6° | 120.1° |
| C07 | C06 | N05 | S13 | 149.9° | 95.0° |
| C07 | C06 | H062 | H061 | 118.0° | 120.0° |
| C06 | C07 | C08 | H081 | 0.4° | 0.0° |
| C06 | C07 | C12 | H121 | 0.4° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 1.0° | 0.6° |
| C08 | C07 | C12 | C11 | 0.8° | 0.2° |
| C08 | C07 | C06 | N05 | 93.1° | 89.7° |
| C08 | C07 | C06 | H062 | 27.6° | 30.3° |
| C08 | C07 | C06 | H061 | 146.3° | 150.3° |
| C07 | C08 | C09 | H091 | 179.0° | 179.4° |
| C08 | C07 | C12 | H121 | 179.2° | 180.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.1° | 0.2° |
| C09 | C08 | C07 | C12 | 0.8° | 0.6° |
| C08 | C09 | C10 | H101 | 178.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 1.1° | 0.1° |
| C10 | C09 | C08 | H081 | 179.0° | 179.7° |
| C09 | C10 | C11 | H111 | 178.9° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 1.0° | 0.1° |
| C11 | C10 | C09 | H091 | 178.9° | 179.7° |
| C10 | C11 | C12 | H121 | 179.1° | 179.7° |
| C11 | C12 | C07 | H121 | 180.0° | 179.8° |
| C12 | C11 | C10 | H101 | 178.9° | 179.7° |
| C06 | N05 | S13 | O14 | 32.4° | 23.6° |
| C06 | N05 | S13 | O15 | 148.4° | 156.5° |
| C06 | N05 | S13 | C16 | 93.2° | 89.9° |
| N05 | C06 | C07 | C12 | 87.4° | 90.0° |
| C06 | N05 | C04 | H042 | 40.0° | 35.0° |
| C06 | N05 | C04 | H041 | 160.0° | 155.0° |
| N05 | C06 | H062 | H061 | 118.1° | 120.0° |
| N05 | S13 | O14 | O15 | 118.5° | 122.9° |
| N05 | S13 | O14 | C16 | 122.5° | 114.1° |
| N05 | S13 | O15 | C16 | 118.9° | 114.1° |
| N05 | S13 | C16 | C17 | 93.0° | 90.0° |
| N05 | S13 | C16 | C20 | 84.9° | 90.0° |
| S13 | N05 | C04 | H042 | 156.0° | 144.9° |
| S13 | N05 | C04 | H041 | 36.0° | 24.9° |
| S13 | N05 | C06 | H062 | 89.5° | 145.0° |
| S13 | N05 | C06 | H061 | 29.2° | 25.1° |
| O14 | S13 | O15 | C16 | 123.0° | 122.9° |
| O14 | S13 | C16 | C17 | 144.3° | 156.4° |
| O14 | S13 | C16 | C20 | 37.7° | 23.6° |
| O15 | S13 | C16 | C17 | 26.5° | 23.6° |
| O15 | S13 | C16 | C20 | 155.6° | 156.5° |
| S13 | C16 | C17 | C20 | 178.4° | 180.0° |
| S13 | C16 | C17 | N18 | 179.0° | 179.8° |
| S13 | C16 | C20 | C19 | 179.2° | 179.6° |
| S13 | C16 | C17 | H171 | 1.0° | 0.0° |
| S13 | C16 | C20 | H201 | 0.8° | 0.0° |
| C16 | C17 | N18 | H171 | 180.0° | 179.8° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C20 | C19 | 1.0° | 0.3° |
| C17 | C16 | C20 | H201 | 179.0° | 180.0° |
| C16 | C17 | N18 | H181 | 179.9° | 179.7° |
| C17 | N18 | C19 | H181 | 180.0° | 179.7° |
| C17 | N18 | C19 | C20 | 0.7° | 0.3° |
| C17 | N18 | C19 | C21 | 179.8° | 179.7° |
| N18 | C17 | C16 | C20 | 0.6° | 0.2° |
| N18 | C19 | C20 | C21 | 179.4° | 180.0° |
| N18 | C19 | C21 | O22 | 5.3° | 179.9° |
| N18 | C19 | C21 | O23 | 173.5° | 0.0° |
| N18 | C19 | C20 | C16 | 1.1° | 0.4° |
| C19 | N18 | C17 | H171 | 179.9° | 179.8° |
| N18 | C19 | C20 | H201 | 179.0° | 180.0° |
| C20 | C19 | C21 | O22 | 174.1° | 0.0° |
| C20 | C19 | C21 | O23 | 7.1° | 180.0° |
| C19 | C20 | C16 | H201 | 180.0° | 179.7° |
| C20 | C19 | N18 | H181 | 179.3° | 179.9° |
| C19 | C21 | O22 | O23 | 178.9° | 179.9° |
| C21 | C19 | C20 | C16 | 179.5° | 179.6° |
| C21 | C19 | C20 | H201 | 0.4° | 0.1° |
| C21 | C19 | N18 | H181 | 0.2° | 0.0° |
| C19 | C21 | O23 | H1 | 178.7° | 180.0° |
| O22 | C21 | O23 | H1 | 0.0° | 0.0° |
| C12 | C07 | C06 | H062 | 152.0° | 150.0° |
| C12 | C07 | C06 | H061 | 33.3° | 30.0° |
| C12 | C07 | C08 | H081 | 179.2° | 179.7° |
| C07 | C12 | C11 | H111 | 179.0° | 180.0° |
| C20 | C16 | C17 | H171 | 179.4° | 180.0° |
| H101 | C10 | C09 | H091 | 1.1° | 0.0° |
| H101 | C10 | C11 | H111 | 1.1° | 0.3° |
| H171 | C17 | N18 | H181 | 0.1° | 0.1° |
| H081 | C08 | C09 | H091 | 1.0° | 0.3° |
| H111 | C11 | C12 | H121 | 1.0° | 0.2° |
