C97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C10 | sing | 1.51Å | 1.53Å | |
| O12 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | N09 | sing | 1.35Å | 1.48Å | |
| N09 | C11 | sing | 1.47Å | 1.46Å | |
| N09 | C08 | sing | 1.46Å | 1.46Å | |
| C11 | C14 | sing | 1.51Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.50Å | |
| C07 | C03 | sing | 1.51Å | 1.52Å | |
| O19 | C14 | sing | 1.34Å | 1.31Å | Aromatic |
| O19 | C18 | sing | 1.34Å | 1.31Å | Aromatic |
| C14 | C16 | doub | 1.35Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | S20 | sing | 1.76Å | 1.79Å | |
| N23 | S20 | sing | 1.66Å | 1.65Å | |
| O21 | S20 | doub | 1.42Å | 1.49Å | |
| S20 | O22 | doub | 1.42Å | 1.44Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N15 | H152 | sing | 1.01Å | 1.00Å | |
| N15 | H151 | sing | 1.01Å | 1.00Å | |
| N23 | H232 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C13 | C10 | 109.5° | 109.4° |
| N15 | C13 | H132 | 109.4° | 109.5° |
| N15 | C13 | H131 | 109.5° | 109.5° |
| C13 | N15 | H152 | 109.5° | 111.0° |
| C13 | N15 | H151 | 109.5° | 110.9° |
| C13 | C10 | O12 | 115.2° | 120.0° |
| C13 | C10 | N09 | 121.7° | 120.0° |
| C10 | C13 | H132 | 109.5° | 109.5° |
| C10 | C13 | H131 | 109.4° | 109.5° |
| O12 | C10 | N09 | 123.1° | 120.0° |
| C10 | N09 | C11 | 121.8° | 120.0° |
| C10 | N09 | C08 | 122.8° | 120.0° |
| C11 | N09 | C08 | 115.4° | 120.0° |
| N09 | C11 | C14 | 110.9° | 109.5° |
| N09 | C11 | H111 | 109.1° | 109.5° |
| N09 | C11 | H112 | 109.1° | 109.5° |
| N09 | C08 | C07 | 108.1° | 109.5° |
| N09 | C08 | H081 | 109.8° | 109.5° |
| N09 | C08 | H082 | 109.8° | 109.5° |
| C11 | C14 | O19 | 125.2° | 125.8° |
| C11 | C14 | C16 | 126.4° | 125.8° |
| C14 | C11 | H111 | 109.1° | 109.4° |
| C14 | C11 | H112 | 109.1° | 109.5° |
| C08 | C07 | C03 | 118.8° | 109.5° |
| C08 | C07 | H072 | 107.1° | 109.5° |
| C08 | C07 | H071 | 107.1° | 109.5° |
| C07 | C08 | H081 | 109.8° | 109.5° |
| C07 | C08 | H082 | 109.8° | 109.5° |
| C07 | C03 | C04 | 115.6° | 120.0° |
| C07 | C03 | C02 | 124.3° | 120.0° |
| C03 | C07 | H072 | 107.1° | 109.5° |
| C03 | C07 | H071 | 107.1° | 109.5° |
| C14 | O19 | C18 | 112.0° | 109.5° |
| O19 | C14 | C16 | 108.3° | 108.4° |
| O19 | C18 | C17 | 109.0° | 108.4° |
| O19 | C18 | H181 | 125.5° | 125.7° |
| C14 | C16 | C17 | 105.7° | 106.8° |
| C14 | C16 | H161 | 127.1° | 126.6° |
| C04 | C03 | C02 | 120.0° | 120.0° |
| C03 | C04 | C05 | 121.1° | 120.0° |
| C03 | C04 | H041 | 119.5° | 120.0° |
| C03 | C02 | C01 | 119.5° | 120.0° |
| C03 | C02 | H021 | 120.2° | 120.0° |
| C04 | C05 | C06 | 119.5° | 120.0° |
| C05 | C04 | H041 | 119.4° | 120.0° |
| C04 | C05 | H051 | 120.2° | 120.0° |
| C02 | C01 | C06 | 119.6° | 120.0° |
| C02 | C01 | H011 | 120.2° | 120.0° |
| C01 | C02 | H021 | 120.3° | 120.0° |
| C18 | C17 | C16 | 104.8° | 106.9° |
| C18 | C17 | H171 | 127.6° | 126.6° |
| C17 | C18 | H181 | 125.5° | 125.8° |
| C05 | C06 | C01 | 120.2° | 120.0° |
| C05 | C06 | S20 | 119.1° | 120.0° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| C17 | C16 | H161 | 127.1° | 126.6° |
| C16 | C17 | H171 | 127.6° | 126.5° |
| C01 | C06 | S20 | 120.7° | 120.0° |
| C06 | C01 | H011 | 120.2° | 120.0° |
| C06 | S20 | N23 | 106.9° | 107.2° |
| C06 | S20 | O21 | 105.6° | 106.4° |
| C06 | S20 | O22 | 107.6° | 106.4° |
| N23 | S20 | O21 | 110.9° | 106.5° |
| N23 | S20 | O22 | 110.6° | 106.4° |
| S20 | N23 | H232 | 109.5° | 120.0° |
| S20 | N23 | H231 | 109.5° | 120.1° |
| O21 | S20 | O22 | 114.8° | 123.2° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H152 | N15 | H151 | 109.5° | 111.0° |
| H232 | N23 | H231 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C13 | C10 | H132 | 120.0° | 120.0° |
| N15 | C13 | C10 | H131 | 120.0° | 120.0° |
| N15 | C13 | C10 | O12 | 33.5° | 0.0° |
| N15 | C13 | C10 | N09 | 145.5° | 180.0° |
| N15 | C13 | H132 | H131 | 120.0° | 120.0° |
| C13 | N15 | H152 | H151 | 120.0° | 123.9° |
| C13 | C10 | O12 | N09 | 178.9° | 180.0° |
| C13 | C10 | N09 | C11 | 1.6° | 180.0° |
| C13 | C10 | N09 | C08 | 179.2° | 0.0° |
| C10 | C13 | H132 | H131 | 120.0° | 120.1° |
| C10 | C13 | N15 | H152 | 180.0° | 56.1° |
| C10 | C13 | N15 | H151 | 60.0° | 180.0° |
| O12 | C10 | N09 | C11 | 179.5° | 0.0° |
| O12 | C10 | N09 | C08 | 0.4° | 180.0° |
| O12 | C10 | C13 | H132 | 153.4° | 120.0° |
| O12 | C10 | C13 | H131 | 86.6° | 119.9° |
| C10 | N09 | C11 | C08 | 179.2° | 180.0° |
| C10 | N09 | C11 | C14 | 64.4° | 90.0° |
| C10 | N09 | C08 | C07 | 48.8° | 90.0° |
| C10 | N09 | C08 | H081 | 71.0° | 30.0° |
| C10 | N09 | C08 | H082 | 168.6° | 150.0° |
| C10 | N09 | C11 | H111 | 175.4° | 30.0° |
| C10 | N09 | C11 | H112 | 55.9° | 150.0° |
| N09 | C10 | C13 | H132 | 25.5° | 60.0° |
| N09 | C10 | C13 | H131 | 94.5° | 60.1° |
| N09 | C11 | C14 | H111 | 120.2° | 120.0° |
| N09 | C11 | C14 | H112 | 120.2° | 120.0° |
| C11 | N09 | C08 | C07 | 130.3° | 90.0° |
| N09 | C11 | C14 | O19 | 124.9° | 90.3° |
| N09 | C11 | C14 | C16 | 55.4° | 90.1° |
| C11 | N09 | C08 | H081 | 109.9° | 150.0° |
| C11 | N09 | C08 | H082 | 10.5° | 30.0° |
| N09 | C11 | H111 | H112 | 119.3° | 120.0° |
| C08 | N09 | C11 | C14 | 114.8° | 90.0° |
| N09 | C08 | C07 | H081 | 119.8° | 120.0° |
| N09 | C08 | C07 | H082 | 119.8° | 120.0° |
| N09 | C08 | C07 | C03 | 161.4° | 180.0° |
| N09 | C08 | C07 | H072 | 40.1° | 60.0° |
| N09 | C08 | C07 | H071 | 77.3° | 60.0° |
| N09 | C08 | H081 | H082 | 120.6° | 120.0° |
| C08 | N09 | C11 | H111 | 5.4° | 150.0° |
| C08 | N09 | C11 | H112 | 125.0° | 30.0° |
| C11 | C14 | O19 | C16 | 179.7° | 179.7° |
| C11 | C14 | O19 | C18 | 179.8° | 179.8° |
| C11 | C14 | C16 | C17 | 180.0° | 180.0° |
| C14 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C14 | C16 | H161 | 0.0° | 0.2° |
| C08 | C07 | C03 | H072 | 121.3° | 120.0° |
| C08 | C07 | C03 | H071 | 121.3° | 120.0° |
| C08 | C07 | C03 | C04 | 147.1° | 90.0° |
| C08 | C07 | C03 | C02 | 36.0° | 90.0° |
| C08 | C07 | H072 | H071 | 115.8° | 120.0° |
| C07 | C08 | H081 | H082 | 120.6° | 120.0° |
| C07 | C03 | C04 | C02 | 177.0° | 180.0° |
| C07 | C03 | C04 | C05 | 178.7° | 180.0° |
| C07 | C03 | C02 | C01 | 177.7° | 179.9° |
| C07 | C03 | C02 | H021 | 2.3° | 0.1° |
| C07 | C03 | C04 | H041 | 1.3° | 0.0° |
| C03 | C07 | H072 | H071 | 115.8° | 120.0° |
| C03 | C07 | C08 | H081 | 78.8° | 60.0° |
| C03 | C07 | C08 | H082 | 41.6° | 60.0° |
| C14 | O19 | C18 | C17 | 0.5° | 0.5° |
| O19 | C14 | C16 | C17 | 0.3° | 0.3° |
| O19 | C14 | C11 | H111 | 114.9° | 29.7° |
| O19 | C14 | C11 | H112 | 4.7° | 149.7° |
| O19 | C14 | C16 | H161 | 179.7° | 179.9° |
| C14 | O19 | C18 | H181 | 179.5° | 179.7° |
| C18 | O19 | C14 | C16 | 0.5° | 0.5° |
| O19 | C18 | C17 | H181 | 180.0° | 179.8° |
| O19 | C18 | C17 | C16 | 0.3° | 0.2° |
| O19 | C18 | C17 | H171 | 179.7° | 179.8° |
| C14 | C16 | C17 | C18 | 0.0° | 0.1° |
| C14 | C16 | C17 | H161 | 180.0° | 179.8° |
| C16 | C14 | C11 | H111 | 64.8° | 149.9° |
| C16 | C14 | C11 | H112 | 175.6° | 30.0° |
| C14 | C16 | C17 | H171 | 180.0° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 1.0° | 0.0° |
| C03 | C04 | C05 | C06 | 2.1° | 0.0° |
| C04 | C03 | C02 | H021 | 179.0° | 180.0° |
| C03 | C04 | C05 | H051 | 177.9° | 180.0° |
| C04 | C03 | C07 | H072 | 91.5° | 150.0° |
| C04 | C03 | C07 | H071 | 25.8° | 30.0° |
| C02 | C03 | C04 | C05 | 1.7° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.0° |
| C03 | C02 | C01 | H011 | 179.2° | 179.8° |
| C02 | C03 | C04 | H041 | 178.3° | 179.9° |
| C02 | C03 | C07 | H072 | 85.3° | 30.1° |
| C02 | C03 | C07 | H071 | 157.4° | 150.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 1.8° | 0.0° |
| C04 | C05 | C06 | S20 | 178.5° | 179.8° |
| C02 | C01 | C06 | C05 | 1.2° | 0.0° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | S20 | 179.1° | 179.7° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 180.0° | 179.9° |
| C05 | C06 | C01 | S20 | 179.7° | 179.7° |
| C05 | C06 | S20 | N23 | 128.2° | 90.3° |
| C05 | C06 | S20 | O21 | 10.0° | 23.3° |
| C05 | C06 | S20 | O22 | 113.0° | 156.2° |
| C05 | C06 | C01 | H011 | 178.8° | 179.7° |
| C06 | C05 | C04 | H041 | 177.9° | 179.9° |
| C16 | C17 | C18 | H181 | 179.7° | 179.9° |
| C01 | C06 | S20 | N23 | 51.5° | 90.0° |
| C01 | C06 | S20 | O21 | 169.7° | 156.4° |
| C01 | C06 | S20 | O22 | 67.3° | 23.6° |
| C06 | C01 | C02 | H021 | 179.3° | 180.0° |
| C01 | C06 | C05 | H051 | 178.2° | 180.0° |
| C06 | S20 | N23 | O21 | 114.6° | 113.5° |
| C06 | S20 | N23 | O22 | 116.9° | 113.5° |
| C06 | S20 | O21 | O22 | 118.3° | 122.9° |
| S20 | C06 | C01 | H011 | 0.9° | 0.0° |
| S20 | C06 | C05 | H051 | 1.5° | 0.3° |
| C06 | S20 | N23 | H232 | 180.0° | 150.0° |
| C06 | S20 | N23 | H231 | 60.0° | 30.0° |
| N23 | S20 | O21 | O22 | 126.3° | 123.0° |
| S20 | N23 | H232 | H231 | 120.0° | 180.0° |
| O21 | S20 | N23 | H232 | 65.4° | 36.5° |
| O21 | S20 | N23 | H231 | 54.6° | 143.5° |
| O22 | S20 | N23 | H232 | 63.1° | 96.5° |
| O22 | S20 | N23 | H231 | 176.9° | 83.5° |
| H011 | C01 | C02 | H021 | 0.8° | 0.3° |
| H041 | C04 | C05 | H051 | 2.1° | 0.1° |
| H072 | C07 | C08 | H081 | 159.9° | 180.0° |
| H072 | C07 | C08 | H082 | 79.7° | 60.0° |
| H071 | C07 | C08 | H081 | 42.5° | 60.0° |
| H071 | C07 | C08 | H082 | 162.9° | 180.0° |
| H132 | C13 | N15 | H152 | 60.0° | 63.9° |
| H132 | C13 | N15 | H151 | 60.0° | 60.0° |
| H131 | C13 | N15 | H152 | 60.0° | 176.1° |
| H131 | C13 | N15 | H151 | 180.0° | 60.0° |
| H161 | C16 | C17 | H171 | 0.0° | 0.1° |
| H171 | C17 | C18 | H181 | 0.3° | 0.0° |
