A1BYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C04 | N03 | sing | 1.46Å | 1.46Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| N06 | C05 | doub | 1.29Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.32Å | 1.46Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C11 | C07 | doub | 1.34Å | 1.42Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.61Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C13 | C02 | sing | 1.48Å | 1.52Å | |
| N14 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.47Å | 1.47Å | |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C23 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C05 | S12 | sing | 1.71Å | 1.63Å | Aromatic |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C23 | sing | 1.42Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | 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 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N18 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 121.4° | 120.0° |
| O01 | C02 | C13 | 120.5° | 120.0° |
| N03 | C04 | C05 | 112.2° | 109.5° |
| C04 | N03 | C02 | 118.4° | 120.0° |
| N03 | C04 | H041 | 108.8° | 109.5° |
| N03 | C04 | H042 | 108.8° | 109.5° |
| C04 | N03 | H031 | 120.8° | 120.0° |
| C04 | C05 | N06 | 121.7° | 124.9° |
| C04 | C05 | S12 | 127.1° | 124.9° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| C05 | C04 | H042 | 108.8° | 109.5° |
| C05 | N06 | C07 | 110.1° | 117.1° |
| N06 | C05 | S12 | 111.2° | 110.1° |
| N06 | C07 | C08 | 121.7° | 122.7° |
| N06 | C07 | C11 | 110.9° | 114.6° |
| C08 | C09 | C10 | 59.9° | 60.0° |
| C09 | C08 | C07 | 130.7° | 117.5° |
| C09 | C08 | C10 | 60.2° | 60.0° |
| C09 | C08 | H081 | 110.4° | 117.5° |
| C08 | C09 | H092 | 120.0° | 117.5° |
| C08 | C09 | H091 | 120.0° | 117.5° |
| C09 | C10 | C08 | 59.9° | 60.0° |
| C10 | C09 | H092 | 120.0° | 117.5° |
| C10 | C09 | H091 | 120.0° | 117.5° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C08 | C07 | C11 | 127.3° | 122.7° |
| C07 | C08 | C10 | 125.9° | 117.6° |
| C07 | C08 | H081 | 110.4° | 115.5° |
| C07 | C11 | S12 | 109.9° | 107.9° |
| C07 | C11 | H111 | 125.1° | 126.1° |
| C11 | S12 | C05 | 97.8° | 90.3° |
| S12 | C11 | H111 | 125.1° | 126.0° |
| N03 | C02 | C13 | 118.2° | 120.0° |
| C02 | N03 | H031 | 120.8° | 120.0° |
| C02 | C13 | N14 | 126.0° | 126.5° |
| C02 | C13 | C23 | 125.0° | 126.5° |
| C13 | N14 | N15 | 106.0° | 110.1° |
| N14 | C13 | C23 | 108.9° | 106.9° |
| N14 | N15 | C16 | 110.6° | 110.3° |
| N14 | N15 | H151 | 124.7° | 124.9° |
| N15 | C16 | C17 | 128.6° | 126.4° |
| N15 | C16 | C23 | 107.4° | 107.2° |
| C16 | N15 | H151 | 124.7° | 124.9° |
| C17 | N18 | C19 | 107.6° | 111.0° |
| N18 | C17 | C16 | 111.4° | 109.5° |
| N18 | C17 | H171 | 109.0° | 109.4° |
| N18 | C17 | H172 | 109.0° | 109.5° |
| C17 | N18 | H1 | 110.0° | 111.0° |
| N18 | C19 | C20 | 111.7° | 109.5° |
| N18 | C19 | H192 | 108.9° | 109.4° |
| N18 | C19 | H191 | 108.9° | 109.5° |
| C19 | N18 | H1 | 109.9° | 111.0° |
| C19 | C20 | C21 | 115.9° | 117.5° |
| C19 | C20 | C22 | 115.4° | 117.5° |
| C20 | C19 | H192 | 108.9° | 109.5° |
| C20 | C19 | H191 | 108.9° | 109.5° |
| C19 | C20 | H201 | 117.5° | 115.6° |
| C20 | C21 | C22 | 59.6° | 60.0° |
| C21 | C20 | C22 | 60.2° | 60.0° |
| C21 | C20 | H201 | 117.6° | 117.5° |
| C20 | C21 | H211 | 120.1° | 117.5° |
| C20 | C21 | H212 | 120.0° | 117.5° |
| C21 | C22 | C20 | 60.2° | 60.0° |
| C22 | C21 | H211 | 120.1° | 117.5° |
| C22 | C21 | H212 | 120.0° | 117.5° |
| C21 | C22 | H221 | 120.0° | 117.5° |
| C21 | C22 | H222 | 120.0° | 117.6° |
| C17 | C16 | C23 | 123.9° | 126.4° |
| C16 | C17 | H171 | 109.0° | 109.5° |
| C16 | C17 | H172 | 109.0° | 109.5° |
| C16 | C23 | C13 | 107.0° | 105.5° |
| C16 | C23 | H231 | 126.5° | 127.2° |
| C10 | C08 | H081 | 110.3° | 117.5° |
| C08 | C10 | H102 | 120.0° | 117.5° |
| C08 | C10 | H101 | 120.0° | 117.4° |
| C13 | C23 | H231 | 126.5° | 127.3° |
| C22 | C20 | H201 | 117.8° | 117.5° |
| C20 | C22 | H221 | 120.0° | 117.5° |
| C20 | C22 | H222 | 120.0° | 117.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 115.5° |
| H102 | C10 | H101 | 109.5° | 115.6° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 115.5° |
| H221 | C22 | H222 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | C04 | 1.0° | 0.1° |
| O01 | C02 | N03 | C13 | 178.3° | 179.8° |
| O01 | C02 | C13 | N14 | 156.1° | 179.7° |
| O01 | C02 | C13 | C23 | 19.8° | 0.1° |
| O01 | C02 | N03 | H031 | 179.0° | 180.0° |
| N03 | C04 | C05 | H041 | 120.4° | 120.0° |
| N03 | C04 | C05 | H042 | 120.4° | 120.0° |
| N03 | C04 | C05 | N06 | 162.1° | 90.4° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C13 | 177.3° | 179.7° |
| N03 | C04 | C05 | S12 | 18.3° | 90.0° |
| N03 | C04 | H041 | H042 | 118.8° | 120.0° |
| C04 | C05 | N06 | S12 | 179.7° | 179.7° |
| C04 | C05 | N06 | C07 | 180.0° | 180.0° |
| C04 | C05 | S12 | C11 | 179.9° | 180.0° |
| C05 | C04 | N03 | C02 | 96.9° | 180.0° |
| C05 | C04 | H041 | H042 | 118.7° | 120.0° |
| C05 | C04 | N03 | H031 | 83.0° | 0.0° |
| C05 | N06 | C07 | C08 | 179.6° | 180.0° |
| C05 | N06 | C07 | C11 | 0.1° | 0.2° |
| N06 | C05 | S12 | C11 | 0.5° | 0.3° |
| N06 | C05 | C04 | H041 | 77.5° | 149.7° |
| N06 | C05 | C04 | H042 | 41.7° | 29.7° |
| N06 | C07 | C08 | C09 | 81.8° | 163.6° |
| N06 | C07 | C08 | C11 | 179.4° | 179.8° |
| N06 | C07 | C11 | S12 | 0.4° | 0.0° |
| C07 | N06 | C05 | S12 | 0.3° | 0.3° |
| N06 | C07 | C08 | C10 | 2.6° | 94.9° |
| N06 | C07 | C08 | H081 | 134.1° | 50.8° |
| N06 | C07 | C11 | H111 | 179.6° | 180.0° |
| C08 | C09 | C10 | H092 | 109.4° | 107.5° |
| C08 | C09 | C10 | H091 | 109.5° | 107.5° |
| C09 | C08 | C07 | C10 | 79.2° | 68.7° |
| C09 | C08 | C07 | H081 | 144.1° | 145.7° |
| C09 | C08 | C07 | C11 | 97.6° | 16.2° |
| C09 | C08 | C10 | H081 | 102.4° | 107.5° |
| C08 | C09 | H092 | H091 | 144.8° | 145.7° |
| C08 | C09 | C10 | H102 | 109.4° | 107.5° |
| C08 | C09 | C10 | H101 | 109.5° | 107.4° |
| C10 | C09 | H092 | H091 | 144.8° | 145.6° |
| C09 | C10 | H102 | H101 | 144.8° | 145.8° |
| C08 | C07 | C11 | S12 | 179.9° | 179.8° |
| C07 | C08 | C10 | H081 | 136.7° | 145.0° |
| C07 | C08 | C09 | H092 | 4.0° | 0.1° |
| C07 | C08 | C09 | H091 | 137.1° | 145.0° |
| C07 | C08 | C10 | H102 | 11.4° | 145.0° |
| C07 | C08 | C10 | H101 | 129.7° | 0.0° |
| C08 | C07 | C11 | H111 | 0.2° | 0.2° |
| C07 | C11 | S12 | H111 | 180.0° | 180.0° |
| C07 | C11 | S12 | C05 | 0.5° | 0.2° |
| C11 | C07 | C08 | C10 | 176.8° | 84.9° |
| C11 | C07 | C08 | H081 | 46.5° | 129.5° |
| N03 | C02 | C13 | N14 | 22.2° | 0.1° |
| N03 | C02 | C13 | C23 | 161.9° | 179.7° |
| C02 | N03 | C04 | H041 | 23.5° | 60.0° |
| C02 | N03 | C04 | H042 | 142.7° | 60.0° |
| C02 | C13 | N14 | C23 | 176.5° | 179.7° |
| C02 | C13 | N14 | N15 | 178.1° | 180.0° |
| C02 | C13 | C23 | C16 | 178.1° | 180.0° |
| C02 | C13 | C23 | H231 | 1.9° | 0.1° |
| C13 | C02 | N03 | H031 | 2.8° | 0.2° |
| C13 | N14 | N15 | C16 | 1.1° | 0.2° |
| N14 | C13 | C23 | C16 | 1.5° | 0.3° |
| N14 | C13 | C23 | H231 | 178.4° | 179.8° |
| C13 | N14 | N15 | H151 | 178.9° | 179.8° |
| N14 | N15 | C16 | H151 | 180.0° | 180.0° |
| N14 | N15 | C16 | C17 | 178.6° | 180.0° |
| N14 | N15 | C16 | C23 | 0.1° | 0.0° |
| N15 | N14 | C13 | C23 | 1.6° | 0.3° |
| N15 | C16 | C17 | N18 | 2.5° | 85.0° |
| N15 | C16 | C17 | C23 | 178.3° | 179.9° |
| N15 | C16 | C23 | C13 | 0.9° | 0.2° |
| N15 | C16 | C17 | H171 | 122.8° | 155.0° |
| N15 | C16 | C17 | H172 | 117.8° | 35.0° |
| N15 | C16 | C23 | H231 | 179.1° | 179.9° |
| C17 | N18 | C19 | H1 | 119.7° | 123.9° |
| C17 | N18 | C19 | C20 | 54.0° | 180.0° |
| N18 | C17 | C16 | H171 | 120.3° | 120.0° |
| N18 | C17 | C16 | H172 | 120.3° | 120.0° |
| N18 | C17 | C16 | C23 | 175.8° | 95.0° |
| N18 | C17 | H171 | H172 | 119.1° | 119.9° |
| C17 | N18 | C19 | H192 | 174.3° | 60.0° |
| C17 | N18 | C19 | H191 | 66.3° | 60.0° |
| N18 | C19 | C20 | H192 | 120.3° | 120.0° |
| N18 | C19 | C20 | H191 | 120.3° | 120.0° |
| N18 | C19 | C20 | C21 | 100.9° | 116.4° |
| C19 | N18 | C17 | C16 | 164.4° | 180.0° |
| N18 | C19 | C20 | C22 | 168.6° | 175.0° |
| C19 | N18 | C17 | H171 | 75.3° | 60.0° |
| C19 | N18 | C17 | H172 | 44.1° | 60.0° |
| N18 | C19 | H192 | H191 | 119.0° | 120.0° |
| N18 | C19 | C20 | H201 | 45.4° | 29.3° |
| C19 | C20 | C21 | C22 | 105.8° | 107.5° |
| C19 | C20 | C21 | H201 | 146.3° | 145.0° |
| C19 | C20 | C22 | H201 | 145.9° | 145.1° |
| C20 | C19 | H192 | H191 | 119.0° | 120.0° |
| C19 | C20 | C21 | H211 | 3.6° | 0.1° |
| C19 | C20 | C21 | H212 | 144.8° | 145.0° |
| C19 | C20 | C22 | H221 | 3.0° | 145.0° |
| C19 | C20 | C22 | H222 | 144.0° | 0.1° |
| C20 | C19 | N18 | H1 | 65.7° | 56.0° |
| C20 | C21 | C22 | H211 | 109.4° | 107.5° |
| C20 | C21 | C22 | H212 | 109.3° | 107.5° |
| C21 | C20 | C22 | H201 | 107.6° | 107.4° |
| C21 | C20 | C19 | H192 | 138.7° | 3.6° |
| C21 | C20 | C19 | H191 | 19.4° | 123.6° |
| C20 | C21 | H211 | H212 | 145.0° | 145.6° |
| C20 | C21 | C22 | H221 | 109.5° | 107.4° |
| C20 | C21 | C22 | H222 | 109.5° | 107.5° |
| C22 | C21 | H211 | H212 | 144.9° | 145.7° |
| C21 | C22 | H221 | H222 | 144.6° | 145.8° |
| C17 | C16 | C23 | C13 | 177.7° | 179.8° |
| C16 | C17 | H171 | H172 | 119.1° | 120.0° |
| C17 | C16 | C23 | H231 | 2.3° | 0.1° |
| C17 | C16 | N15 | H151 | 1.4° | 0.1° |
| C16 | C17 | N18 | H1 | 75.9° | 56.0° |
| C16 | C23 | C13 | H231 | 180.0° | 179.9° |
| C23 | C16 | C17 | H171 | 55.5° | 24.9° |
| C23 | C16 | C17 | H172 | 63.9° | 144.9° |
| C23 | C16 | N15 | H151 | 179.9° | 180.0° |
| S12 | C05 | C04 | H041 | 102.1° | 30.0° |
| S12 | C05 | C04 | H042 | 138.7° | 150.0° |
| C05 | S12 | C11 | H111 | 179.5° | 179.8° |
| C08 | C10 | H102 | H101 | 144.8° | 145.6° |
| C22 | C20 | C19 | H192 | 71.1° | 65.0° |
| C22 | C20 | C19 | H191 | 48.3° | 55.1° |
| C20 | C22 | H221 | H222 | 144.7° | 145.6° |
| H041 | C04 | N03 | H031 | 156.6° | 120.0° |
| H042 | C04 | N03 | H031 | 37.4° | 120.0° |
| H081 | C08 | C09 | H092 | 148.2° | 145.0° |
| H081 | C08 | C09 | H091 | 7.0° | 0.0° |
| H081 | C08 | C10 | H102 | 148.1° | 0.0° |
| H081 | C08 | C10 | H101 | 7.0° | 145.0° |
| H092 | C09 | C10 | H102 | 0.0° | 145.0° |
| H092 | C09 | C10 | H101 | 141.1° | 0.1° |
| H091 | C09 | C10 | H102 | 141.1° | 0.0° |
| H091 | C09 | C10 | H101 | 0.0° | 145.1° |
| H171 | C17 | N18 | H1 | 44.4° | 176.1° |
| H172 | C17 | N18 | H1 | 163.8° | 64.0° |
| H192 | C19 | C20 | H201 | 74.9° | 149.3° |
| H192 | C19 | N18 | H1 | 54.6° | 64.0° |
| H191 | C19 | C20 | H201 | 165.8° | 90.7° |
| H191 | C19 | N18 | H1 | 173.9° | 176.0° |
| H201 | C20 | C21 | H211 | 142.8° | 145.0° |
| H201 | C20 | C21 | H212 | 1.5° | 0.0° |
| H201 | C20 | C22 | H221 | 142.9° | 0.1° |
| H201 | C20 | C22 | H222 | 1.9° | 145.0° |
| H211 | C21 | C22 | H221 | 0.1° | 145.1° |
| H211 | C21 | C22 | H222 | 141.1° | 0.0° |
| H212 | C21 | C22 | H221 | 141.2° | 0.1° |
| H212 | C21 | C22 | H222 | 0.2° | 145.0° |
