A1B0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| O03 | C02 | doub | 1.21Å | 1.27Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| C07 | C05 | sing | 1.53Å | 1.53Å | |
| O08 | C07 | sing | 1.43Å | 1.41Å | |
| N09 | C07 | sing | 1.47Å | 1.44Å | |
| S10 | N09 | sing | 1.66Å | 1.69Å | |
| O11 | S10 | doub | 1.42Å | 1.51Å | |
| O12 | S10 | doub | 1.42Å | 1.51Å | |
| O13 | S10 | sing | 1.52Å | 1.66Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| C17 | O16 | sing | 1.45Å | 1.31Å | |
| N18 | C17 | sing | 1.46Å | 1.46Å | |
| N20 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.36Å | 1.33Å | Aromatic |
| C21 | N18 | sing | 1.37Å | 1.34Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.32Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| CL25 | C23 | sing | 1.74Å | 1.79Å | |
| N22 | C21 | sing | 1.33Å | 1.33Å | Aromatic |
| C26 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| N28 | C27 | sing | 1.38Å | 1.44Å | |
| O16 | C15 | sing | 1.44Å | 1.34Å | |
| C29 | C15 | sing | 1.55Å | 1.37Å | |
| O30 | C29 | sing | 1.43Å | 1.48Å | |
| C31 | C29 | sing | 1.54Å | 1.53Å | |
| O32 | C31 | sing | 1.43Å | 1.33Å | |
| C17 | C31 | sing | 1.55Å | 1.58Å | |
| N20 | C26 | sing | 1.35Å | 1.34Å | Aromatic |
| N24 | C27 | doub | 1.33Å | 1.31Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å | |
| N06 | H062 | sing | 1.01Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å | |
| O32 | H321 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 122.6° | 120.0° |
| O01 | C02 | C04 | 117.8° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| O03 | C02 | C04 | 119.6° | 120.0° |
| C02 | C04 | C05 | 114.7° | 109.5° |
| C02 | C04 | H041 | 108.2° | 109.5° |
| C02 | C04 | H042 | 108.1° | 109.4° |
| C04 | C05 | N06 | 113.2° | 109.5° |
| C04 | C05 | C07 | 103.7° | 109.5° |
| C05 | C04 | H041 | 108.1° | 109.5° |
| C05 | C04 | H042 | 108.2° | 109.5° |
| C04 | C05 | H051 | 109.8° | 109.4° |
| N06 | C05 | C07 | 109.2° | 109.5° |
| N06 | C05 | H051 | 110.8° | 109.5° |
| C05 | N06 | H061 | 109.5° | 111.0° |
| C05 | N06 | H062 | 109.5° | 111.0° |
| C05 | C07 | O08 | 112.2° | 109.5° |
| C05 | C07 | N09 | 106.1° | 109.5° |
| C07 | C05 | H051 | 109.8° | 109.5° |
| C05 | C07 | H071 | 108.1° | 109.5° |
| O08 | C07 | N09 | 111.2° | 109.5° |
| O08 | C07 | H071 | 109.8° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | N09 | S10 | 118.2° | 120.0° |
| N09 | C07 | H071 | 109.2° | 109.4° |
| C07 | N09 | H091 | 107.3° | 120.0° |
| N09 | S10 | O11 | 112.2° | 106.4° |
| N09 | S10 | O12 | 107.9° | 106.4° |
| N09 | S10 | O13 | 111.2° | 107.2° |
| S10 | N09 | H091 | 107.2° | 120.0° |
| O11 | S10 | O12 | 105.7° | 123.2° |
| O11 | S10 | O13 | 110.7° | 106.4° |
| O12 | S10 | O13 | 109.0° | 106.4° |
| S10 | O13 | C14 | 121.0° | 114.0° |
| O13 | C14 | C15 | 108.7° | 109.5° |
| O13 | C14 | H141 | 109.6° | 109.5° |
| O13 | C14 | H142 | 109.7° | 109.5° |
| C14 | C15 | O16 | 113.2° | 110.4° |
| C14 | C15 | C29 | 112.7° | 110.4° |
| C14 | C15 | H151 | 105.6° | 110.3° |
| C15 | C14 | H141 | 109.6° | 109.5° |
| C15 | C14 | H142 | 109.6° | 109.5° |
| O16 | C17 | N18 | 111.2° | 110.4° |
| C17 | O16 | C15 | 111.8° | 105.2° |
| O16 | C17 | C31 | 105.2° | 104.8° |
| O16 | C17 | H171 | 111.4° | 110.4° |
| C17 | N18 | C19 | 127.1° | 126.3° |
| C17 | N18 | C21 | 124.7° | 126.3° |
| N18 | C17 | C31 | 112.0° | 110.4° |
| N18 | C17 | H171 | 109.2° | 110.4° |
| N20 | C19 | N18 | 109.7° | 110.0° |
| C19 | N20 | C26 | 108.0° | 109.4° |
| N20 | C19 | H191 | 125.1° | 125.0° |
| C19 | N18 | C21 | 108.2° | 107.4° |
| N18 | C19 | H191 | 125.2° | 125.0° |
| N18 | C21 | N22 | 132.5° | 134.9° |
| N18 | C21 | C26 | 106.7° | 106.0° |
| N22 | C23 | N24 | 122.5° | 122.4° |
| N22 | C23 | CL25 | 118.7° | 118.8° |
| C23 | N22 | C21 | 118.9° | 120.7° |
| N24 | C23 | CL25 | 118.8° | 118.8° |
| C23 | N24 | C27 | 121.1° | 121.1° |
| N22 | C21 | C26 | 120.8° | 119.1° |
| C21 | C26 | C27 | 117.9° | 118.2° |
| C21 | C26 | N20 | 107.4° | 107.1° |
| C26 | C27 | N28 | 121.7° | 120.8° |
| C27 | C26 | N20 | 134.7° | 134.7° |
| C26 | C27 | N24 | 118.8° | 118.5° |
| N28 | C27 | N24 | 119.5° | 120.7° |
| C27 | N28 | H282 | 109.5° | 120.0° |
| C27 | N28 | H281 | 109.5° | 120.0° |
| O16 | C15 | C29 | 110.4° | 104.9° |
| O16 | C15 | H151 | 107.4° | 110.4° |
| C15 | C29 | O30 | 112.7° | 110.5° |
| C15 | C29 | C31 | 101.4° | 104.0° |
| C29 | C15 | H151 | 107.1° | 110.4° |
| C15 | C29 | H291 | 112.6° | 110.5° |
| O30 | C29 | C31 | 109.0° | 110.6° |
| O30 | C29 | H291 | 110.7° | 110.5° |
| C29 | O30 | H301 | 109.5° | 114.0° |
| C29 | C31 | O32 | 110.2° | 110.6° |
| C29 | C31 | C17 | 98.2° | 104.1° |
| C31 | C29 | H291 | 110.0° | 110.5° |
| C29 | C31 | H311 | 112.5° | 110.4° |
| O32 | C31 | C17 | 106.5° | 110.5° |
| O32 | C31 | H311 | 116.2° | 110.5° |
| C31 | O32 | H321 | 109.5° | 114.0° |
| C31 | C17 | H171 | 107.7° | 110.2° |
| C17 | C31 | H311 | 111.7° | 110.5° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H061 | N06 | H062 | 109.5° | 111.1° |
| H282 | N28 | H281 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.7° | 179.9° |
| O01 | C02 | C04 | C05 | 127.8° | 180.0° |
| O01 | C02 | C04 | H041 | 111.4° | 59.9° |
| O01 | C02 | C04 | H042 | 7.1° | 60.0° |
| O03 | C02 | C04 | C05 | 52.4° | 0.1° |
| O03 | C02 | C04 | H041 | 68.3° | 120.0° |
| O03 | C02 | C04 | H042 | 173.2° | 120.1° |
| O03 | C02 | O01 | H1 | 0.0° | 0.1° |
| C02 | C04 | C05 | H041 | 120.8° | 120.1° |
| C02 | C04 | C05 | H042 | 120.7° | 119.9° |
| C02 | C04 | C05 | N06 | 67.5° | 65.0° |
| C02 | C04 | C05 | C07 | 174.3° | 175.0° |
| C02 | C04 | H041 | H042 | 117.6° | 119.9° |
| C02 | C04 | C05 | H051 | 57.0° | 55.1° |
| C04 | C02 | O01 | H1 | 179.7° | 180.0° |
| C04 | C05 | N06 | C07 | 115.0° | 120.0° |
| C04 | C05 | N06 | H051 | 123.9° | 120.0° |
| C04 | C05 | C07 | H051 | 117.3° | 120.0° |
| C04 | C05 | C07 | O08 | 143.7° | 65.0° |
| C04 | C05 | C07 | N09 | 94.7° | 175.0° |
| C05 | C04 | H041 | H042 | 117.6° | 120.0° |
| C04 | C05 | C07 | H071 | 22.4° | 55.0° |
| C04 | C05 | N06 | H061 | 180.0° | 60.0° |
| C04 | C05 | N06 | H062 | 60.0° | 64.0° |
| N06 | C05 | C07 | H051 | 121.7° | 120.0° |
| N06 | C05 | C07 | O08 | 22.7° | 55.0° |
| N06 | C05 | C07 | N09 | 144.3° | 65.0° |
| N06 | C05 | C04 | H041 | 171.8° | 175.0° |
| N06 | C05 | C04 | H042 | 53.3° | 55.0° |
| N06 | C05 | C07 | H071 | 98.6° | 175.0° |
| C05 | N06 | H061 | H062 | 120.0° | 124.0° |
| C05 | C07 | O08 | N09 | 118.7° | 120.0° |
| C05 | C07 | O08 | H071 | 120.3° | 120.0° |
| C05 | C07 | N09 | H071 | 116.3° | 120.0° |
| C05 | C07 | N09 | S10 | 179.9° | 150.0° |
| C07 | C05 | C04 | H041 | 53.5° | 55.0° |
| C07 | C05 | C04 | H042 | 65.0° | 65.0° |
| C07 | C05 | N06 | H061 | 65.0° | 60.0° |
| C07 | C05 | N06 | H062 | 55.0° | 176.0° |
| C05 | C07 | N09 | H091 | 58.8° | 30.1° |
| C05 | C07 | O08 | H081 | 180.0° | 60.0° |
| O08 | C07 | N09 | H071 | 121.4° | 120.0° |
| O08 | C07 | N09 | S10 | 57.8° | 90.0° |
| O08 | C07 | C05 | H051 | 99.0° | 175.0° |
| O08 | C07 | N09 | H091 | 63.5° | 90.0° |
| C07 | N09 | S10 | H091 | 121.3° | 179.9° |
| C07 | N09 | S10 | O11 | 154.4° | 178.5° |
| C07 | N09 | S10 | O12 | 89.6° | 48.6° |
| C07 | N09 | S10 | O13 | 29.9° | 65.0° |
| N09 | C07 | C05 | H051 | 22.6° | 55.0° |
| N09 | C07 | O08 | H081 | 61.3° | 60.0° |
| N09 | S10 | O11 | O12 | 117.3° | 123.0° |
| N09 | S10 | O11 | O13 | 124.8° | 114.1° |
| N09 | S10 | O12 | O13 | 120.9° | 114.1° |
| N09 | S10 | O13 | C14 | 65.4° | 75.0° |
| S10 | N09 | C07 | H071 | 63.6° | 30.0° |
| O11 | S10 | O12 | O13 | 119.0° | 123.0° |
| O11 | S10 | O13 | C14 | 59.9° | 38.5° |
| O11 | S10 | N09 | H091 | 84.3° | 1.4° |
| O12 | S10 | O13 | C14 | 175.7° | 171.4° |
| O12 | S10 | N09 | H091 | 31.7° | 131.5° |
| S10 | O13 | C14 | C15 | 121.5° | 180.0° |
| S10 | O13 | C14 | H141 | 1.7° | 60.0° |
| S10 | O13 | C14 | H142 | 118.6° | 60.0° |
| O13 | S10 | N09 | H091 | 151.2° | 115.0° |
| O13 | C14 | C15 | H141 | 119.9° | 120.0° |
| O13 | C14 | C15 | H142 | 119.9° | 120.0° |
| O13 | C14 | C15 | O16 | 60.9° | 67.9° |
| O13 | C14 | C15 | C29 | 65.3° | 176.5° |
| O13 | C14 | C15 | H151 | 178.1° | 54.3° |
| O13 | C14 | H141 | H142 | 120.4° | 120.0° |
| C14 | C15 | O16 | C17 | 148.6° | 159.3° |
| C14 | C15 | O16 | C29 | 127.4° | 118.9° |
| C14 | C15 | O16 | H151 | 116.2° | 122.2° |
| C14 | C15 | C29 | H151 | 115.7° | 122.2° |
| C14 | C15 | C29 | O30 | 81.0° | 98.4° |
| C14 | C15 | C29 | C31 | 162.6° | 142.8° |
| C15 | C14 | H141 | H142 | 120.3° | 120.0° |
| C14 | C15 | C29 | H291 | 45.0° | 24.2° |
| O16 | C17 | N18 | C31 | 117.4° | 115.5° |
| O16 | C17 | N18 | H171 | 123.4° | 122.3° |
| O16 | C17 | N18 | C19 | 45.5° | 23.5° |
| O16 | C17 | N18 | C21 | 132.2° | 156.4° |
| C17 | O16 | C15 | C29 | 21.2° | 40.4° |
| O16 | C17 | C31 | C29 | 22.2° | 23.9° |
| O16 | C17 | C31 | O32 | 91.7° | 142.6° |
| O16 | C17 | C31 | H171 | 119.0° | 118.8° |
| C17 | O16 | C15 | H151 | 95.2° | 78.5° |
| O16 | C17 | C31 | H311 | 140.5° | 94.7° |
| C17 | N18 | C19 | N20 | 178.5° | 179.9° |
| C17 | N18 | C19 | C21 | 178.0° | 179.9° |
| C17 | N18 | C21 | N22 | 1.3° | 0.2° |
| C17 | N18 | C21 | C26 | 178.7° | 179.9° |
| N18 | C17 | O16 | C15 | 118.5° | 159.3° |
| N18 | C17 | C31 | C29 | 98.7° | 142.8° |
| N18 | C17 | C31 | O32 | 147.4° | 98.5° |
| N18 | C17 | C31 | H171 | 120.1° | 122.3° |
| C17 | N18 | C19 | H191 | 1.5° | 0.0° |
| N18 | C17 | C31 | H311 | 19.6° | 24.2° |
| N20 | C19 | N18 | H191 | 180.0° | 179.9° |
| N20 | C19 | N18 | C21 | 0.5° | 0.0° |
| C19 | N20 | C26 | C21 | 0.2° | 0.0° |
| C19 | N20 | C26 | C27 | 179.2° | 180.0° |
| C19 | N18 | C21 | N22 | 179.4° | 179.7° |
| C19 | N18 | C21 | C26 | 0.6° | 0.0° |
| C19 | N18 | C17 | C31 | 71.8° | 92.0° |
| N18 | C19 | N20 | C26 | 0.2° | 0.0° |
| C19 | N18 | C17 | H171 | 168.9° | 145.8° |
| N18 | C21 | N22 | C23 | 179.2° | 180.0° |
| N18 | C21 | N22 | C26 | 180.0° | 179.7° |
| N18 | C21 | C26 | C27 | 179.7° | 180.0° |
| C21 | N18 | C17 | C31 | 110.5° | 88.1° |
| N18 | C21 | C26 | N20 | 0.5° | 0.0° |
| C21 | N18 | C17 | H171 | 8.8° | 34.1° |
| C21 | N18 | C19 | H191 | 179.5° | 179.9° |
| N22 | C23 | N24 | CL25 | 179.7° | 179.7° |
| C23 | N22 | C21 | C26 | 0.8° | 0.4° |
| N22 | C23 | N24 | C27 | 0.7° | 0.0° |
| N24 | C23 | N22 | C21 | 1.3° | 0.3° |
| C23 | N24 | C27 | C26 | 0.4° | 0.1° |
| C23 | N24 | C27 | N28 | 179.7° | 179.9° |
| CL25 | C23 | N22 | C21 | 179.0° | 180.0° |
| CL25 | C23 | N24 | C27 | 179.5° | 179.7° |
| N22 | C21 | C26 | C27 | 0.3° | 0.2° |
| N22 | C21 | C26 | N20 | 179.5° | 179.8° |
| C21 | C26 | C27 | N20 | 178.9° | 180.0° |
| C21 | C26 | C27 | N28 | 179.2° | 180.0° |
| C21 | C26 | C27 | N24 | 0.9° | 0.0° |
| C26 | C27 | N28 | N24 | 179.9° | 180.0° |
| C26 | C27 | N28 | H282 | 179.9° | 0.0° |
| C26 | C27 | N28 | H281 | 60.1° | 180.0° |
| N28 | C27 | C26 | N20 | 0.3° | 0.0° |
| C27 | N28 | H282 | H281 | 120.0° | 180.0° |
| O16 | C15 | C29 | H151 | 116.7° | 118.9° |
| O16 | C15 | C29 | O30 | 151.3° | 142.7° |
| O16 | C15 | C29 | C31 | 34.9° | 23.9° |
| C15 | O16 | C17 | C31 | 2.9° | 40.4° |
| C15 | O16 | C17 | H171 | 119.4° | 78.3° |
| O16 | C15 | C14 | H141 | 179.2° | 172.1° |
| O16 | C15 | C14 | H142 | 59.0° | 52.1° |
| O16 | C15 | C29 | H291 | 82.6° | 94.7° |
| C15 | C29 | O30 | C31 | 111.8° | 114.7° |
| C15 | C29 | O30 | H291 | 127.0° | 122.6° |
| C15 | C29 | C31 | H291 | 119.4° | 118.7° |
| C15 | C29 | C31 | O32 | 78.2° | 118.7° |
| C15 | C29 | C31 | C17 | 32.8° | 0.0° |
| C29 | C15 | C14 | H141 | 54.6° | 56.5° |
| C29 | C15 | C14 | H142 | 174.8° | 63.4° |
| C15 | C29 | C31 | H311 | 150.4° | 118.6° |
| C15 | C29 | O30 | H301 | 180.0° | 180.0° |
| O30 | C29 | C31 | H291 | 121.6° | 122.7° |
| O30 | C29 | C31 | O32 | 40.8° | 0.0° |
| O30 | C29 | C31 | C17 | 151.8° | 118.7° |
| O30 | C29 | C15 | H151 | 34.7° | 23.8° |
| O30 | C29 | C31 | H311 | 90.5° | 122.7° |
| C29 | C31 | O32 | C17 | 105.5° | 114.7° |
| C29 | C31 | O32 | H311 | 129.4° | 122.6° |
| C29 | C31 | C17 | H311 | 118.3° | 118.6° |
| C31 | C29 | C15 | H151 | 81.7° | 95.0° |
| C29 | C31 | C17 | H171 | 141.2° | 94.9° |
| C31 | C29 | O30 | H301 | 68.2° | 65.3° |
| C29 | C31 | O32 | H321 | 180.0° | 65.3° |
| O32 | C31 | C17 | H311 | 127.8° | 122.7° |
| O32 | C31 | C17 | H171 | 27.2° | 23.9° |
| O32 | C31 | C29 | H291 | 162.4° | 122.7° |
| C17 | C31 | C29 | H291 | 86.6° | 118.7° |
| C17 | C31 | O32 | H321 | 74.5° | 180.0° |
| N20 | C26 | C27 | N24 | 179.8° | 180.0° |
| C26 | N20 | C19 | H191 | 179.9° | 179.9° |
| N24 | C27 | N28 | H282 | 0.0° | 180.0° |
| N24 | C27 | N28 | H281 | 120.0° | 0.0° |
| H151 | C15 | C14 | H141 | 62.0° | 65.7° |
| H151 | C15 | C14 | H142 | 58.2° | 174.3° |
| H151 | C15 | C29 | H291 | 160.7° | 146.4° |
| H171 | C17 | C31 | H311 | 100.5° | 146.5° |
| H041 | C04 | C05 | H051 | 63.8° | 65.0° |
| H042 | C04 | C05 | H051 | 177.7° | 175.0° |
| H051 | C05 | C07 | H071 | 139.7° | 64.9° |
| H051 | C05 | N06 | H061 | 56.0° | 180.0° |
| H051 | C05 | N06 | H062 | 176.0° | 56.0° |
| H071 | C07 | N09 | H091 | 175.2° | 150.0° |
| H071 | C07 | O08 | H081 | 59.7° | 180.0° |
| H291 | C29 | C31 | H311 | 31.0° | 0.0° |
| H291 | C29 | O30 | H301 | 53.0° | 57.4° |
| H311 | C31 | O32 | H321 | 50.6° | 57.3° |
