94U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | S15 | sing | 1.71Å | 1.77Å | Aromatic |
| C16 | N17 | doub | 1.29Å | 1.38Å | Aromatic |
| S15 | C13 | sing | 1.76Å | 1.74Å | Aromatic |
| N17 | C12 | sing | 1.33Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | N11 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C08 | sing | 1.46Å | 1.54Å | |
| C08 | N07 | sing | 1.35Å | 1.43Å | |
| C08 | O09 | doub | 1.22Å | 1.27Å | |
| N07 | C04 | sing | 1.40Å | 1.47Å | |
| C04 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | N18 | sing | 1.40Å | 1.43Å | |
| N18 | C19 | sing | 1.46Å | 1.49Å | |
| N18 | C21 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S15 | C16 | N17 | 111.1° | 111.1° |
| C16 | S15 | C13 | 93.7° | 90.5° |
| S15 | C16 | H161 | 124.4° | 124.4° |
| C16 | N17 | C12 | 110.3° | 117.8° |
| N17 | C16 | H161 | 124.4° | 124.5° |
| S15 | C13 | C12 | 106.3° | 108.1° |
| S15 | C13 | C14 | 147.0° | 143.7° |
| N17 | C12 | C13 | 118.5° | 112.4° |
| N17 | C12 | N11 | 133.2° | 140.3° |
| C12 | C13 | C14 | 106.6° | 108.2° |
| C13 | C12 | N11 | 108.3° | 107.3° |
| C13 | C14 | C10 | 108.5° | 107.5° |
| C13 | C14 | H141 | 125.8° | 126.3° |
| C12 | N11 | C10 | 110.0° | 108.7° |
| C12 | N11 | H111 | 125.0° | 125.7° |
| C14 | C10 | N11 | 106.6° | 108.4° |
| C14 | C10 | C08 | 126.6° | 125.8° |
| C10 | C14 | H141 | 125.8° | 126.3° |
| N11 | C10 | C08 | 126.8° | 125.8° |
| C10 | N11 | H111 | 125.0° | 125.6° |
| C10 | C08 | N07 | 125.7° | 120.0° |
| C10 | C08 | O09 | 117.1° | 120.0° |
| N07 | C08 | O09 | 117.2° | 120.0° |
| C08 | N07 | C04 | 129.3° | 120.0° |
| C08 | N07 | H071 | 115.3° | 119.9° |
| N07 | C04 | C03 | 119.8° | 120.0° |
| N07 | C04 | C05 | 124.2° | 120.0° |
| C04 | N07 | H071 | 115.3° | 120.0° |
| C03 | C04 | C05 | 115.9° | 120.0° |
| C04 | C03 | C02 | 121.4° | 120.0° |
| C04 | C03 | H031 | 119.3° | 120.0° |
| C04 | C05 | C06 | 122.5° | 120.0° |
| C04 | C05 | H051 | 118.7° | 120.0° |
| C03 | C02 | C01 | 122.3° | 120.0° |
| C03 | C02 | H021 | 118.9° | 120.0° |
| C02 | C03 | H031 | 119.3° | 120.0° |
| C05 | C06 | C01 | 122.0° | 120.0° |
| C06 | C05 | H051 | 118.7° | 120.0° |
| C05 | C06 | H061 | 119.0° | 120.0° |
| C02 | C01 | C06 | 115.9° | 120.0° |
| C02 | C01 | N18 | 122.5° | 120.0° |
| C01 | C02 | H021 | 118.9° | 120.0° |
| C06 | C01 | N18 | 121.6° | 120.0° |
| C01 | C06 | H061 | 119.0° | 120.0° |
| C01 | N18 | C19 | 122.9° | 120.0° |
| C01 | N18 | C21 | 121.9° | 120.0° |
| C19 | N18 | C21 | 115.2° | 120.0° |
| N18 | C19 | C20 | 113.5° | 109.5° |
| N18 | C19 | H192 | 108.4° | 109.4° |
| N18 | C19 | H191 | 108.5° | 109.5° |
| N18 | C21 | C22 | 113.7° | 109.5° |
| N18 | C21 | H211 | 108.4° | 109.5° |
| N18 | C21 | H212 | 108.4° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.4° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C20 | C19 | H192 | 108.5° | 109.4° |
| C20 | C19 | H191 | 108.4° | 109.5° |
| C22 | C21 | H211 | 108.4° | 109.5° |
| C22 | C21 | H212 | 108.4° | 109.5° |
| C21 | C22 | H221 | 109.5° | 109.4° |
| C21 | C22 | H223 | 109.4° | 109.4° |
| C21 | C22 | H222 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S15 | C16 | N17 | H161 | 180.0° | 179.5° |
| S15 | C16 | N17 | C12 | 0.1° | 0.3° |
| C16 | S15 | C13 | C12 | 0.2° | 0.4° |
| C16 | S15 | C13 | C14 | 179.9° | 180.0° |
| N17 | C16 | S15 | C13 | 0.2° | 0.4° |
| C16 | N17 | C12 | C13 | 0.0° | 0.0° |
| C16 | N17 | C12 | N11 | 180.0° | 179.6° |
| S15 | C13 | C12 | N17 | 0.1° | 0.3° |
| S15 | C13 | C12 | C14 | 180.0° | 179.8° |
| S15 | C13 | C12 | N11 | 179.9° | 180.0° |
| S15 | C13 | C14 | C10 | 179.6° | 180.0° |
| S15 | C13 | C14 | H141 | 0.4° | 0.3° |
| C13 | S15 | C16 | H161 | 179.9° | 179.9° |
| N17 | C12 | C13 | N11 | 180.0° | 179.7° |
| N17 | C12 | C13 | C14 | 179.9° | 179.9° |
| N17 | C12 | N11 | C10 | 179.4° | 179.6° |
| N17 | C12 | N11 | H111 | 0.6° | 0.4° |
| C12 | N17 | C16 | H161 | 179.9° | 179.8° |
| C12 | C13 | C14 | C10 | 0.5° | 0.4° |
| C13 | C12 | N11 | C10 | 0.7° | 0.0° |
| C13 | C12 | N11 | H111 | 179.3° | 179.9° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C14 | C13 | C12 | N11 | 0.1° | 0.2° |
| C13 | C14 | C10 | H141 | 180.0° | 179.7° |
| C13 | C14 | C10 | N11 | 0.9° | 0.4° |
| C13 | C14 | C10 | C08 | 178.3° | 179.9° |
| C12 | N11 | C10 | C14 | 1.0° | 0.2° |
| C12 | N11 | C10 | H111 | 180.0° | 179.9° |
| C12 | N11 | C10 | C08 | 178.4° | 179.9° |
| C14 | C10 | N11 | C08 | 177.4° | 179.7° |
| C14 | C10 | C08 | N07 | 9.8° | 179.7° |
| C14 | C10 | C08 | O09 | 167.9° | 0.4° |
| C14 | C10 | N11 | H111 | 179.1° | 179.8° |
| N11 | C10 | C08 | N07 | 173.3° | 0.0° |
| N11 | C10 | C08 | O09 | 9.0° | 180.0° |
| N11 | C10 | C14 | H141 | 179.1° | 180.0° |
| C10 | C08 | N07 | O09 | 177.8° | 180.0° |
| C10 | C08 | N07 | C04 | 176.9° | 174.8° |
| C10 | C08 | N07 | H071 | 3.1° | 5.2° |
| C08 | C10 | N11 | H111 | 1.6° | 0.1° |
| C08 | C10 | C14 | H141 | 1.7° | 0.3° |
| C08 | N07 | C04 | H071 | 180.0° | 180.0° |
| C08 | N07 | C04 | C03 | 155.5° | 146.7° |
| C08 | N07 | C04 | C05 | 21.6° | 33.4° |
| O09 | C08 | N07 | C04 | 0.8° | 5.3° |
| O09 | C08 | N07 | H071 | 179.2° | 174.7° |
| N07 | C04 | C03 | C05 | 177.3° | 180.0° |
| N07 | C04 | C03 | C02 | 178.5° | 179.9° |
| N07 | C04 | C05 | C06 | 178.4° | 179.7° |
| N07 | C04 | C03 | H031 | 1.5° | 0.0° |
| N07 | C04 | C05 | H051 | 1.6° | 0.1° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.3° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C04 | C03 | C02 | H021 | 179.6° | 180.0° |
| C03 | C04 | C05 | H051 | 178.7° | 179.9° |
| C03 | C04 | N07 | H071 | 24.5° | 33.3° |
| C05 | C04 | C03 | C02 | 1.2° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 0.4° | 0.5° |
| C05 | C04 | C03 | H031 | 178.8° | 180.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C05 | C04 | N07 | H071 | 158.5° | 146.6° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.5° | 0.3° |
| C03 | C02 | C01 | N18 | 179.6° | 179.9° |
| C05 | C06 | C01 | C02 | 0.5° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 179.5° |
| C05 | C06 | C01 | N18 | 179.5° | 179.7° |
| C02 | C01 | C06 | N18 | 179.1° | 179.8° |
| C02 | C01 | N18 | C19 | 29.5° | 180.0° |
| C02 | C01 | N18 | C21 | 149.7° | 0.0° |
| C01 | C02 | C03 | H031 | 179.6° | 180.0° |
| C02 | C01 | C06 | H061 | 179.5° | 180.0° |
| C06 | C01 | N18 | C19 | 151.5° | 0.2° |
| C06 | C01 | N18 | C21 | 29.3° | 179.8° |
| C06 | C01 | C02 | H021 | 179.5° | 179.8° |
| C01 | C06 | C05 | H051 | 179.6° | 179.7° |
| C01 | N18 | C19 | C21 | 179.2° | 180.0° |
| C01 | N18 | C19 | C20 | 123.0° | 89.9° |
| C01 | N18 | C21 | C22 | 51.1° | 90.0° |
| C01 | N18 | C21 | H211 | 171.7° | 30.0° |
| C01 | N18 | C21 | H212 | 69.5° | 149.9° |
| N18 | C01 | C02 | H021 | 0.5° | 0.0° |
| N18 | C01 | C06 | H061 | 0.5° | 0.2° |
| C01 | N18 | C19 | H192 | 2.4° | 30.0° |
| C01 | N18 | C19 | H191 | 116.4° | 150.0° |
| N18 | C19 | C20 | H192 | 120.6° | 119.9° |
| N18 | C19 | C20 | H191 | 120.6° | 120.1° |
| C19 | N18 | C21 | C22 | 128.2° | 90.0° |
| N18 | C19 | C20 | H202 | 180.0° | 180.0° |
| N18 | C19 | C20 | H201 | 60.0° | 60.0° |
| N18 | C19 | C20 | H203 | 60.0° | 60.0° |
| C19 | N18 | C21 | H211 | 7.5° | 149.9° |
| C19 | N18 | C21 | H212 | 111.2° | 30.0° |
| N18 | C19 | H192 | H191 | 118.2° | 120.0° |
| C21 | N18 | C19 | C20 | 56.2° | 90.0° |
| N18 | C21 | C22 | H211 | 120.6° | 120.0° |
| N18 | C21 | C22 | H212 | 120.6° | 120.0° |
| N18 | C21 | H211 | H212 | 118.1° | 120.0° |
| N18 | C21 | C22 | H221 | 180.0° | 60.0° |
| N18 | C21 | C22 | H223 | 60.0° | 60.0° |
| N18 | C21 | C22 | H222 | 60.0° | 180.0° |
| C21 | N18 | C19 | H192 | 176.8° | 150.0° |
| C21 | N18 | C19 | H191 | 64.4° | 30.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C20 | C19 | H192 | H191 | 118.2° | 120.0° |
| C22 | C21 | H211 | H212 | 118.1° | 120.0° |
| C21 | C22 | H221 | H223 | 120.0° | 119.9° |
| C21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C21 | C22 | H223 | H222 | 120.0° | 120.0° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H202 | C20 | C19 | H192 | 59.4° | 60.0° |
| H202 | C20 | C19 | H191 | 59.4° | 59.9° |
| H201 | C20 | C19 | H192 | 179.4° | 60.0° |
| H201 | C20 | C19 | H191 | 60.6° | 179.9° |
| H203 | C20 | C19 | H192 | 60.6° | 180.0° |
| H203 | C20 | C19 | H191 | 179.4° | 60.1° |
| H211 | C21 | C22 | H221 | 59.4° | 60.0° |
| H211 | C21 | C22 | H223 | 179.4° | 180.0° |
| H211 | C21 | C22 | H222 | 60.6° | 60.0° |
| H212 | C21 | C22 | H221 | 59.4° | 180.0° |
| H212 | C21 | C22 | H223 | 60.6° | 60.0° |
| H212 | C21 | C22 | H222 | 179.4° | 59.9° |
| H221 | C22 | H223 | H222 | 120.0° | 120.1° |
| H021 | C02 | C03 | H031 | 0.4° | 0.1° |
| H051 | C05 | C06 | H061 | 0.4° | 0.2° |
