BY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N03 | sing | 1.32Å | 1.31Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C06 | O07 | sing | 1.43Å | 1.46Å | |
| N03 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| O11 | P08 | doub | 1.48Å | 1.49Å | |
| CL21 | C20 | sing | 1.80Å | 1.81Å | |
| C05 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| O26 | C25 | doub | 1.21Å | 1.16Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C02 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N24 | sing | 1.34Å | 1.34Å | |
| C25 | C20 | sing | 1.51Å | 1.40Å | |
| N24 | C23 | sing | 1.40Å | 1.56Å | |
| C12 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| O07 | P08 | sing | 1.61Å | 1.66Å | |
| C31 | O32 | sing | 1.36Å | 1.44Å | |
| P08 | O09 | sing | 1.61Å | 1.47Å | |
| P08 | O10 | sing | 1.61Å | 1.47Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.59Å | |
| C13 | N14 | doub | 1.29Å | 1.34Å | |
| C23 | C27 | sing | 1.39Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.50Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C30 | sing | 1.38Å | 1.35Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C15 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | sing | 1.38Å | 1.44Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| O18 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | O17 | sing | 1.34Å | 1.26Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O09 | H2 | sing | 0.97Å | 0.95Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| O17 | H4 | sing | 0.97Å | 0.95Å | |
| O32 | H321 | sing | 0.97Å | 0.95Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | C05 | 119.2° | 121.1° |
| C04 | N03 | C02 | 124.9° | 122.1° |
| N03 | C04 | H041 | 120.4° | 119.5° |
| C04 | C05 | C06 | 117.4° | 120.5° |
| C04 | C05 | C12 | 118.4° | 119.1° |
| C05 | C04 | H041 | 120.4° | 119.5° |
| C05 | C06 | O07 | 109.4° | 109.5° |
| C06 | C05 | C12 | 124.2° | 120.5° |
| C05 | C06 | H062 | 109.5° | 109.4° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| C06 | O07 | P08 | 117.6° | 123.0° |
| O07 | C06 | H062 | 109.5° | 109.5° |
| O07 | C06 | H061 | 109.5° | 109.4° |
| N03 | C02 | C01 | 118.4° | 119.6° |
| N03 | C02 | C31 | 119.6° | 120.8° |
| O11 | P08 | O07 | 109.4° | 109.5° |
| O11 | P08 | O09 | 110.0° | 109.5° |
| O11 | P08 | O10 | 108.7° | 109.5° |
| CL21 | C20 | C25 | 107.5° | 110.6° |
| CL21 | C20 | C22 | 109.8° | 110.5° |
| CL21 | C20 | C19 | 108.7° | 110.4° |
| C05 | C12 | C31 | 119.6° | 118.0° |
| C05 | C12 | C13 | 124.5° | 121.0° |
| O26 | C25 | N24 | 118.6° | 126.4° |
| O26 | C25 | C20 | 122.7° | 126.5° |
| C01 | C02 | C31 | 122.0° | 119.6° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C31 | C12 | 118.3° | 118.9° |
| C02 | C31 | O32 | 120.5° | 120.6° |
| N24 | C25 | C20 | 118.6° | 107.1° |
| C25 | N24 | C23 | 105.1° | 112.3° |
| C25 | N24 | H241 | 127.4° | 123.9° |
| C25 | C20 | C22 | 104.1° | 104.1° |
| C25 | C20 | C19 | 118.2° | 110.5° |
| N24 | C23 | C27 | 134.1° | 130.9° |
| N24 | C23 | C22 | 105.5° | 110.2° |
| C23 | N24 | H241 | 127.5° | 123.8° |
| C31 | C12 | C13 | 115.9° | 121.0° |
| C12 | C31 | O32 | 121.2° | 120.6° |
| C12 | C13 | N14 | 125.4° | 120.0° |
| C12 | C13 | H131 | 117.3° | 120.0° |
| O07 | P08 | O09 | 108.9° | 109.4° |
| O07 | P08 | O10 | 111.5° | 109.5° |
| C31 | O32 | H321 | 109.5° | 114.0° |
| O09 | P08 | O10 | 108.4° | 109.5° |
| P08 | O09 | H2 | 109.5° | 114.0° |
| P08 | O10 | H3 | 109.5° | 114.0° |
| C22 | C20 | C19 | 108.4° | 110.5° |
| C20 | C22 | C23 | 106.8° | 106.3° |
| C20 | C22 | C30 | 134.2° | 132.8° |
| C20 | C19 | C15 | 117.7° | 109.5° |
| C20 | C19 | H191 | 107.4° | 109.5° |
| C20 | C19 | H192 | 107.4° | 109.4° |
| C13 | N14 | C15 | 128.7° | 120.0° |
| N14 | C13 | H131 | 117.3° | 120.0° |
| C27 | C23 | C22 | 120.4° | 118.9° |
| C23 | C27 | C28 | 119.7° | 120.2° |
| C23 | C27 | H271 | 120.2° | 119.9° |
| C23 | C22 | C30 | 119.1° | 120.8° |
| C27 | C28 | C29 | 120.2° | 120.3° |
| C27 | C28 | H281 | 119.9° | 119.8° |
| C28 | C27 | H271 | 120.1° | 119.9° |
| C22 | C30 | C29 | 120.7° | 119.9° |
| C22 | C30 | H301 | 119.6° | 120.1° |
| C30 | C29 | C28 | 119.9° | 119.9° |
| C30 | C29 | H291 | 120.1° | 120.1° |
| C29 | C30 | H301 | 119.7° | 120.0° |
| C19 | C15 | N14 | 119.9° | 109.5° |
| C19 | C15 | C16 | 118.2° | 109.5° |
| C15 | C19 | H191 | 107.4° | 109.5° |
| C15 | C19 | H192 | 107.4° | 109.5° |
| C19 | C15 | H1 | 100.2° | 109.5° |
| C29 | C28 | H281 | 119.9° | 119.8° |
| C28 | C29 | H291 | 120.1° | 120.1° |
| N14 | C15 | C16 | 112.1° | 109.5° |
| N14 | C15 | H1 | 100.8° | 109.5° |
| C15 | C16 | O18 | 118.9° | 120.0° |
| C15 | C16 | O17 | 121.5° | 120.0° |
| C16 | C15 | H1 | 100.6° | 109.5° |
| O18 | C16 | O17 | 119.6° | 120.0° |
| C16 | O17 | H4 | 109.5° | 117.0° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | C05 | H041 | 180.0° | 179.9° |
| N03 | C04 | C05 | C06 | 179.3° | 180.0° |
| N03 | C04 | C05 | C12 | 1.0° | 0.2° |
| C04 | N03 | C02 | C01 | 179.0° | 180.0° |
| C04 | N03 | C02 | C31 | 0.8° | 0.3° |
| C04 | C05 | C06 | C12 | 179.7° | 179.8° |
| C04 | C05 | C06 | O07 | 113.3° | 0.1° |
| C05 | C04 | N03 | C02 | 0.7° | 0.1° |
| C04 | C05 | C12 | C31 | 1.3° | 0.2° |
| C04 | C05 | C12 | C13 | 178.5° | 180.0° |
| C04 | C05 | C06 | H062 | 6.6° | 120.0° |
| C04 | C05 | C06 | H061 | 126.7° | 120.0° |
| C05 | C06 | O07 | H062 | 120.0° | 120.0° |
| C05 | C06 | O07 | H061 | 120.0° | 120.0° |
| C06 | C05 | C12 | C31 | 179.0° | 180.0° |
| C06 | C05 | C12 | C13 | 1.8° | 0.2° |
| C05 | C06 | O07 | P08 | 148.4° | 180.0° |
| C06 | C05 | C04 | H041 | 0.7° | 0.1° |
| C05 | C06 | H062 | H061 | 120.0° | 120.0° |
| C06 | O07 | P08 | O11 | 53.0° | 55.0° |
| O07 | C06 | C05 | C12 | 66.4° | 179.8° |
| C06 | O07 | P08 | O09 | 67.2° | 65.0° |
| C06 | O07 | P08 | O10 | 173.3° | 175.0° |
| O07 | C06 | H062 | H061 | 120.0° | 120.0° |
| N03 | C02 | C01 | C31 | 179.8° | 179.7° |
| N03 | C02 | C31 | C12 | 1.1° | 0.2° |
| N03 | C02 | C31 | O32 | 179.6° | 179.7° |
| N03 | C02 | C01 | H013 | 0.0° | 90.3° |
| N03 | C02 | C01 | H011 | 120.0° | 29.7° |
| N03 | C02 | C01 | H012 | 120.0° | 149.7° |
| C02 | N03 | C04 | H041 | 179.2° | 180.0° |
| O11 | P08 | O07 | O09 | 120.2° | 120.0° |
| O11 | P08 | O07 | O10 | 120.2° | 120.0° |
| O11 | P08 | O09 | O10 | 118.7° | 120.0° |
| O11 | P08 | O09 | H2 | 0.0° | 180.0° |
| O11 | P08 | O10 | H3 | 0.0° | 60.0° |
| CL21 | C20 | C25 | O26 | 62.0° | 61.3° |
| CL21 | C20 | C25 | N24 | 115.5° | 118.7° |
| CL21 | C20 | C25 | C22 | 116.5° | 118.7° |
| CL21 | C20 | C25 | C19 | 123.3° | 122.6° |
| CL21 | C20 | C22 | C19 | 118.6° | 122.6° |
| CL21 | C20 | C22 | C23 | 114.3° | 118.8° |
| CL21 | C20 | C22 | C30 | 65.3° | 61.1° |
| CL21 | C20 | C19 | C15 | 138.6° | 61.4° |
| CL21 | C20 | C19 | H191 | 17.4° | 58.6° |
| CL21 | C20 | C19 | H192 | 100.2° | 178.6° |
| C05 | C12 | C31 | C02 | 1.4° | 0.0° |
| C05 | C12 | C31 | C13 | 177.4° | 179.8° |
| C05 | C12 | C31 | O32 | 179.3° | 180.0° |
| C05 | C12 | C13 | N14 | 154.4° | 180.0° |
| C05 | C12 | C13 | H131 | 25.6° | 0.3° |
| C12 | C05 | C04 | H041 | 179.0° | 179.7° |
| C12 | C05 | C06 | H062 | 173.7° | 60.2° |
| C12 | C05 | C06 | H061 | 53.6° | 59.8° |
| O26 | C25 | N24 | C20 | 177.6° | 180.0° |
| O26 | C25 | N24 | C23 | 178.6° | 180.0° |
| O26 | C25 | C20 | C22 | 178.5° | 180.0° |
| O26 | C25 | C20 | C19 | 61.3° | 61.3° |
| O26 | C25 | N24 | H241 | 1.4° | 0.0° |
| C01 | C02 | C31 | C12 | 178.7° | 179.9° |
| C01 | C02 | C31 | O32 | 0.6° | 0.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C31 | C12 | O32 | 179.3° | 180.0° |
| C02 | C31 | C12 | C13 | 178.8° | 179.8° |
| C31 | C02 | C01 | H013 | 179.8° | 90.0° |
| C31 | C02 | C01 | H011 | 59.7° | 150.0° |
| C31 | C02 | C01 | H012 | 60.2° | 30.0° |
| C02 | C31 | O32 | H321 | 180.0° | 90.0° |
| C25 | N24 | C23 | H241 | 180.0° | 180.0° |
| N24 | C25 | C20 | C22 | 1.0° | 0.0° |
| N24 | C25 | C20 | C19 | 121.2° | 118.7° |
| C25 | N24 | C23 | C27 | 179.5° | 180.0° |
| C25 | N24 | C23 | C22 | 0.6° | 0.0° |
| C20 | C25 | N24 | C23 | 1.0° | 0.0° |
| C25 | C20 | C22 | C19 | 126.6° | 118.7° |
| C25 | C20 | C22 | C23 | 0.5° | 0.0° |
| C25 | C20 | C22 | C30 | 179.8° | 179.9° |
| C25 | C20 | C19 | C15 | 15.9° | 175.9° |
| C25 | C20 | C19 | H191 | 105.3° | 64.1° |
| C25 | C20 | C19 | H192 | 137.1° | 55.9° |
| C20 | C25 | N24 | H241 | 179.0° | 180.0° |
| N24 | C23 | C22 | C20 | 0.0° | 0.0° |
| N24 | C23 | C27 | C22 | 179.9° | 180.0° |
| N24 | C23 | C27 | C28 | 180.0° | 180.0° |
| N24 | C23 | C22 | C30 | 179.7° | 179.9° |
| N24 | C23 | C27 | H271 | 0.0° | 0.0° |
| C31 | C12 | C13 | N14 | 28.3° | 0.3° |
| C31 | C12 | C13 | H131 | 151.7° | 180.0° |
| C12 | C31 | O32 | H321 | 0.7° | 90.0° |
| C13 | C12 | C31 | O32 | 1.9° | 0.3° |
| C12 | C13 | N14 | H131 | 180.0° | 179.7° |
| C12 | C13 | N14 | C15 | 176.1° | 175.2° |
| O07 | P08 | O09 | O10 | 121.4° | 120.0° |
| P08 | O07 | C06 | H062 | 91.6° | 60.0° |
| P08 | O07 | C06 | H061 | 28.4° | 60.0° |
| O07 | P08 | O09 | H2 | 119.9° | 60.0° |
| O07 | P08 | O10 | H3 | 120.6° | 180.0° |
| O09 | P08 | O10 | H3 | 119.5° | 60.0° |
| O10 | P08 | O09 | H2 | 118.7° | 60.0° |
| C20 | C22 | C23 | C27 | 180.0° | 180.0° |
| C20 | C22 | C23 | C30 | 179.7° | 179.9° |
| C20 | C22 | C30 | C29 | 179.7° | 180.0° |
| C22 | C20 | C19 | C15 | 102.0° | 61.2° |
| C22 | C20 | C19 | H191 | 136.8° | 178.8° |
| C22 | C20 | C19 | H192 | 19.1° | 58.8° |
| C20 | C22 | C30 | H301 | 0.3° | 0.1° |
| C19 | C20 | C22 | C23 | 127.1° | 118.7° |
| C19 | C20 | C22 | C30 | 53.3° | 61.4° |
| C20 | C19 | C15 | H191 | 121.2° | 120.0° |
| C20 | C19 | C15 | H192 | 121.2° | 120.0° |
| C20 | C19 | C15 | N14 | 80.5° | 65.9° |
| C20 | C19 | C15 | C16 | 62.7° | 174.0° |
| C20 | C19 | H191 | H192 | 116.3° | 120.0° |
| C20 | C19 | C15 | H1 | 170.6° | 54.0° |
| C13 | N14 | C15 | C19 | 4.6° | 127.0° |
| C13 | N14 | C15 | C16 | 149.9° | 113.0° |
| C13 | N14 | C15 | H1 | 103.9° | 7.0° |
| C23 | C27 | C28 | H271 | 180.0° | 180.0° |
| C27 | C23 | C22 | C30 | 0.2° | 0.1° |
| C23 | C27 | C28 | C29 | 0.1° | 0.0° |
| C23 | C27 | C28 | H281 | 180.0° | 179.9° |
| C27 | C23 | N24 | H241 | 0.5° | 0.0° |
| C22 | C23 | C27 | C28 | 0.1° | 0.0° |
| C23 | C22 | C30 | C29 | 0.7° | 0.1° |
| C22 | C23 | C27 | H271 | 179.9° | 180.0° |
| C23 | C22 | C30 | H301 | 179.3° | 180.0° |
| C22 | C23 | N24 | H241 | 179.4° | 180.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.0° |
| C27 | C28 | C29 | H281 | 180.0° | 179.9° |
| C27 | C28 | C29 | H291 | 179.6° | 180.0° |
| C22 | C30 | C29 | H301 | 180.0° | 179.9° |
| C22 | C30 | C29 | C28 | 0.7° | 0.0° |
| C22 | C30 | C29 | H291 | 179.3° | 180.0° |
| C30 | C29 | C28 | H291 | 180.0° | 180.0° |
| C30 | C29 | C28 | H281 | 179.6° | 180.0° |
| C19 | C15 | N14 | C16 | 145.3° | 120.0° |
| C19 | C15 | N14 | H1 | 108.5° | 120.0° |
| C19 | C15 | C16 | H1 | 107.7° | 120.0° |
| C19 | C15 | C16 | O18 | 106.9° | 120.0° |
| C19 | C15 | C16 | O17 | 74.5° | 60.0° |
| C15 | C19 | H191 | H192 | 116.3° | 120.0° |
| C29 | C28 | C27 | H271 | 180.0° | 180.0° |
| C28 | C29 | C30 | H301 | 179.2° | 179.9° |
| N14 | C15 | C16 | H1 | 106.4° | 120.0° |
| N14 | C15 | C16 | O18 | 39.0° | 0.0° |
| N14 | C15 | C16 | O17 | 139.6° | 180.0° |
| C15 | N14 | C13 | H131 | 3.9° | 4.5° |
| N14 | C15 | C19 | H191 | 40.6° | 54.1° |
| N14 | C15 | C19 | H192 | 158.3° | 174.1° |
| C15 | C16 | O18 | O17 | 178.6° | 180.0° |
| C16 | C15 | C19 | H191 | 176.2° | 65.9° |
| C16 | C15 | C19 | H192 | 58.5° | 54.1° |
| C15 | C16 | O17 | H4 | 178.6° | 180.0° |
| O18 | C16 | O17 | H4 | 0.0° | 0.0° |
| O18 | C16 | C15 | H1 | 145.4° | 120.0° |
| O17 | C16 | C15 | H1 | 33.2° | 60.0° |
| H281 | C28 | C27 | H271 | 0.0° | 0.1° |
| H281 | C28 | C29 | H291 | 0.4° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H191 | C19 | C15 | H1 | 68.2° | 174.1° |
| H192 | C19 | C15 | H1 | 49.4° | 65.9° |
| H291 | C29 | C30 | H301 | 0.8° | 0.0° |
