A1IJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N20 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N20 | C15 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O31 | C21 | doub | 1.21Å | 1.18Å | |
| C13 | C21 | sing | 1.51Å | 1.52Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C21 | N22 | sing | 1.35Å | 1.45Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| N12 | C02 | sing | 1.35Å | 1.45Å | |
| N22 | C23 | sing | 1.40Å | 1.45Å | |
| C30 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.53Å | 1.52Å | |
| C27 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | CL2 | sing | 1.74Å | 1.79Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C25 | CL1 | sing | 1.74Å | 1.78Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | P08 | sing | 1.82Å | 1.86Å | |
| O11 | P08 | doub | 1.48Å | 1.51Å | |
| P08 | O09 | sing | 1.61Å | 1.51Å | |
| P08 | O10 | sing | 1.61Å | 1.50Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | 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 | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å | |
| O10 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C19 | C18 | 121.6° | 120.8° |
| C19 | N20 | C15 | 121.2° | 121.7° |
| N20 | C19 | H191 | 119.2° | 119.6° |
| C19 | C18 | C17 | 118.9° | 119.1° |
| C19 | C18 | H181 | 120.6° | 120.4° |
| C18 | C19 | H191 | 119.2° | 119.6° |
| N20 | C15 | C14 | 119.5° | 119.6° |
| N20 | C15 | C16 | 120.5° | 120.7° |
| C18 | C17 | C16 | 117.9° | 118.4° |
| C18 | C17 | H171 | 121.0° | 120.8° |
| C17 | C18 | H181 | 120.5° | 120.4° |
| C14 | C15 | C16 | 120.0° | 119.7° |
| C15 | C14 | C13 | 110.9° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C16 | C17 | 119.9° | 119.2° |
| C15 | C16 | H161 | 120.1° | 120.4° |
| C14 | C13 | C21 | 110.1° | 109.5° |
| C14 | C13 | N12 | 107.8° | 109.4° |
| C14 | C13 | H131 | 110.5° | 109.5° |
| C13 | C14 | H142 | 109.1° | 109.5° |
| C13 | C14 | H141 | 109.1° | 109.5° |
| C16 | C17 | H171 | 121.1° | 120.8° |
| C17 | C16 | H161 | 120.0° | 120.4° |
| O31 | C21 | C13 | 120.6° | 120.0° |
| O31 | C21 | N22 | 121.4° | 120.0° |
| C21 | C13 | N12 | 106.6° | 109.5° |
| C13 | C21 | N22 | 117.9° | 120.0° |
| C21 | C13 | H131 | 110.4° | 109.5° |
| C13 | N12 | C02 | 122.2° | 120.0° |
| C13 | N12 | H121 | 118.9° | 120.0° |
| N12 | C13 | H131 | 111.4° | 109.5° |
| C21 | N22 | C23 | 123.1° | 120.0° |
| C21 | N22 | H221 | 118.4° | 120.0° |
| C06 | C05 | C07 | 109.2° | 109.4° |
| C06 | C05 | C04 | 108.8° | 109.5° |
| C06 | C05 | H051 | 107.5° | 109.4° |
| C05 | C06 | H062 | 109.5° | 109.4° |
| C05 | C06 | H063 | 109.4° | 109.5° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| N12 | C02 | O01 | 119.5° | 120.0° |
| N12 | C02 | C03 | 119.5° | 120.0° |
| C02 | N12 | H121 | 118.9° | 120.0° |
| N22 | C23 | C30 | 122.6° | 120.1° |
| N22 | C23 | C24 | 117.0° | 120.1° |
| C23 | N22 | H221 | 118.5° | 120.0° |
| C23 | C30 | C29 | 119.4° | 120.0° |
| C30 | C23 | C24 | 120.3° | 119.9° |
| C23 | C30 | H301 | 120.3° | 120.0° |
| C30 | C29 | C27 | 120.4° | 120.0° |
| C30 | C29 | H291 | 119.8° | 120.0° |
| C29 | C30 | H301 | 120.3° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C29 | C27 | C25 | 119.8° | 120.1° |
| C29 | C27 | CL2 | 120.2° | 119.9° |
| C27 | C29 | H291 | 119.8° | 120.0° |
| C24 | C25 | C27 | 120.0° | 120.0° |
| C24 | C25 | CL1 | 119.4° | 120.0° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C07 | C05 | C04 | 115.7° | 109.5° |
| C07 | C05 | H051 | 107.6° | 109.5° |
| C05 | C07 | H073 | 109.5° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.4° |
| C05 | C07 | H072 | 109.5° | 109.5° |
| C25 | C27 | CL2 | 120.0° | 120.0° |
| C27 | C25 | CL1 | 120.6° | 120.0° |
| C05 | C04 | C03 | 113.4° | 109.5° |
| C05 | C04 | H041 | 108.5° | 109.5° |
| C05 | C04 | H042 | 108.5° | 109.5° |
| C04 | C05 | H051 | 107.7° | 109.5° |
| O01 | C02 | C03 | 121.0° | 120.0° |
| C02 | C03 | C04 | 112.4° | 109.5° |
| C02 | C03 | P08 | 107.9° | 109.4° |
| C02 | C03 | H031 | 110.1° | 109.5° |
| C04 | C03 | P08 | 109.4° | 109.4° |
| C04 | C03 | H031 | 110.3° | 109.5° |
| C03 | C04 | H041 | 108.4° | 109.5° |
| C03 | C04 | H042 | 108.5° | 109.4° |
| C03 | P08 | O11 | 108.3° | 109.5° |
| C03 | P08 | O09 | 110.2° | 109.5° |
| C03 | P08 | O10 | 111.4° | 109.5° |
| P08 | C03 | H031 | 106.4° | 109.5° |
| O11 | P08 | O09 | 108.6° | 109.5° |
| O11 | P08 | O10 | 108.3° | 109.5° |
| O09 | P08 | O10 | 109.9° | 109.4° |
| P08 | O09 | H1 | 109.5° | 113.9° |
| P08 | O10 | H2 | 109.5° | 114.0° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H063 | C06 | H061 | 109.4° | 109.5° |
| H073 | C07 | H071 | 109.4° | 109.5° |
| H073 | C07 | H072 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | C18 | H191 | 180.0° | 180.0° |
| N20 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | N20 | C15 | C14 | 179.9° | 180.0° |
| C19 | N20 | C15 | C16 | 0.0° | 0.3° |
| N20 | C19 | C18 | H181 | 179.9° | 179.9° |
| C18 | C19 | N20 | C15 | 0.2° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C19 | C18 | C17 | H171 | 179.8° | 179.8° |
| N20 | C15 | C14 | C16 | 179.9° | 179.7° |
| N20 | C15 | C14 | C13 | 127.3° | 55.3° |
| N20 | C15 | C16 | C17 | 0.3° | 0.3° |
| N20 | C15 | C14 | H142 | 112.5° | 175.3° |
| N20 | C15 | C14 | H141 | 7.0° | 64.7° |
| N20 | C15 | C16 | H161 | 179.7° | 179.8° |
| C15 | N20 | C19 | H191 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.6° | 179.9° |
| C17 | C18 | C19 | H191 | 179.9° | 179.7° |
| C15 | C14 | C13 | H142 | 120.2° | 120.0° |
| C15 | C14 | C13 | H141 | 120.2° | 120.0° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C14 | C13 | C21 | 166.6° | 175.0° |
| C15 | C14 | C13 | N12 | 50.7° | 65.0° |
| C15 | C14 | C13 | H131 | 71.2° | 55.0° |
| C15 | C14 | H142 | H141 | 119.3° | 120.0° |
| C14 | C15 | C16 | H161 | 0.4° | 0.1° |
| C16 | C15 | C14 | C13 | 52.9° | 125.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C14 | H142 | 67.4° | 5.0° |
| C16 | C15 | C14 | H141 | 173.1° | 115.0° |
| C14 | C13 | C21 | O31 | 56.5° | 120.0° |
| C14 | C13 | C21 | N12 | 116.6° | 120.0° |
| C14 | C13 | C21 | H131 | 122.2° | 120.0° |
| C14 | C13 | N12 | H131 | 121.4° | 120.0° |
| C14 | C13 | C21 | N22 | 123.3° | 60.0° |
| C14 | C13 | N12 | C02 | 122.9° | 85.0° |
| C14 | C13 | N12 | H121 | 57.1° | 95.3° |
| C13 | C14 | H142 | H141 | 119.4° | 120.0° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| O31 | C21 | C13 | N22 | 179.8° | 180.0° |
| O31 | C21 | C13 | N12 | 173.1° | 0.0° |
| O31 | C21 | N22 | C23 | 1.1° | 4.4° |
| O31 | C21 | C13 | H131 | 65.7° | 120.0° |
| O31 | C21 | N22 | H221 | 179.0° | 175.5° |
| C21 | C13 | N12 | H131 | 120.5° | 120.0° |
| C21 | C13 | N12 | C02 | 119.0° | 155.0° |
| C13 | C21 | N22 | C23 | 178.8° | 175.6° |
| C21 | C13 | N12 | H121 | 61.1° | 24.7° |
| C21 | C13 | C14 | H142 | 73.2° | 65.0° |
| C21 | C13 | C14 | H141 | 46.4° | 55.0° |
| C13 | C21 | N22 | H221 | 1.2° | 4.5° |
| N12 | C13 | C21 | N22 | 6.7° | 180.0° |
| C13 | N12 | C02 | H121 | 180.0° | 179.7° |
| C13 | N12 | C02 | O01 | 1.2° | 0.3° |
| C13 | N12 | C02 | C03 | 178.7° | 179.7° |
| N12 | C13 | C14 | H142 | 170.9° | 55.0° |
| N12 | C13 | C14 | H141 | 69.5° | 175.0° |
| C21 | N22 | C23 | H221 | 180.0° | 180.0° |
| C21 | N22 | C23 | C30 | 35.7° | 144.9° |
| C21 | N22 | C23 | C24 | 143.9° | 35.1° |
| N22 | C21 | C13 | H131 | 114.5° | 60.0° |
| C06 | C05 | C07 | C04 | 123.1° | 120.0° |
| C06 | C05 | C07 | H051 | 116.5° | 119.9° |
| C06 | C05 | C04 | H051 | 116.3° | 120.0° |
| C06 | C05 | C04 | C03 | 148.1° | 176.9° |
| C06 | C05 | C04 | H041 | 27.5° | 56.9° |
| C06 | C05 | C04 | H042 | 91.4° | 63.1° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C06 | H062 | H061 | 120.0° | 120.0° |
| C05 | C06 | H063 | H061 | 120.0° | 120.0° |
| C06 | C05 | C07 | H073 | 180.0° | 60.0° |
| C06 | C05 | C07 | H071 | 60.0° | 180.0° |
| C06 | C05 | C07 | H072 | 60.0° | 60.0° |
| N12 | C02 | O01 | C03 | 179.9° | 180.0° |
| N12 | C02 | C03 | C04 | 31.2° | 90.0° |
| N12 | C02 | C03 | P08 | 89.6° | 30.0° |
| C02 | N12 | C13 | H131 | 1.5° | 35.0° |
| N12 | C02 | C03 | H031 | 154.6° | 150.0° |
| N22 | C23 | C30 | C24 | 179.6° | 180.0° |
| N22 | C23 | C30 | C29 | 179.9° | 179.4° |
| N22 | C23 | C24 | C25 | 179.9° | 180.0° |
| N22 | C23 | C24 | H241 | 0.1° | 0.2° |
| N22 | C23 | C30 | H301 | 0.1° | 0.1° |
| C23 | C30 | C29 | H301 | 180.0° | 179.4° |
| C23 | C30 | C29 | C27 | 0.5° | 0.8° |
| C30 | C23 | C24 | C25 | 0.5° | 0.1° |
| C30 | C23 | C24 | H241 | 179.5° | 179.8° |
| C23 | C30 | C29 | H291 | 179.5° | 179.8° |
| C30 | C23 | N22 | H221 | 144.3° | 35.2° |
| C29 | C30 | C23 | C24 | 0.5° | 0.6° |
| C30 | C29 | C27 | H291 | 180.0° | 179.4° |
| C30 | C29 | C27 | C25 | 0.5° | 0.6° |
| C30 | C29 | C27 | CL2 | 179.5° | 179.4° |
| C23 | C24 | C25 | H241 | 180.0° | 179.8° |
| C23 | C24 | C25 | C27 | 0.4° | 0.2° |
| C23 | C24 | C25 | CL1 | 179.9° | 179.7° |
| C24 | C23 | C30 | H301 | 179.5° | 180.0° |
| C24 | C23 | N22 | H221 | 36.1° | 144.9° |
| C29 | C27 | C25 | C24 | 0.4° | 0.0° |
| C29 | C27 | C25 | CL2 | 180.0° | 180.0° |
| C29 | C27 | C25 | CL1 | 180.0° | 180.0° |
| C27 | C29 | C30 | H301 | 179.5° | 179.8° |
| C24 | C25 | C27 | CL1 | 179.6° | 179.9° |
| C24 | C25 | C27 | CL2 | 179.6° | 180.0° |
| C07 | C05 | C04 | H051 | 120.4° | 120.0° |
| C07 | C05 | C04 | C03 | 24.8° | 63.1° |
| C07 | C05 | C04 | H041 | 95.8° | 176.9° |
| C07 | C05 | C04 | H042 | 145.4° | 56.9° |
| C07 | C05 | C06 | H062 | 180.0° | 60.0° |
| C07 | C05 | C06 | H063 | 60.0° | 60.0° |
| C07 | C05 | C06 | H061 | 60.0° | 180.0° |
| C05 | C07 | H073 | H071 | 120.0° | 120.0° |
| C05 | C07 | H073 | H072 | 120.0° | 120.1° |
| C05 | C07 | H071 | H072 | 120.0° | 120.0° |
| C27 | C25 | C24 | H241 | 179.5° | 180.0° |
| C25 | C27 | C29 | H291 | 179.5° | 180.0° |
| CL2 | C27 | C25 | CL1 | 0.0° | 0.0° |
| CL2 | C27 | C29 | H291 | 0.4° | 0.0° |
| C05 | C04 | C03 | C02 | 96.1° | 176.2° |
| C05 | C04 | C03 | H041 | 120.6° | 120.1° |
| C05 | C04 | C03 | H042 | 120.6° | 120.0° |
| C05 | C04 | C03 | P08 | 144.1° | 56.3° |
| C05 | C04 | C03 | H031 | 27.3° | 63.8° |
| C05 | C04 | H041 | H042 | 118.2° | 120.0° |
| C04 | C05 | C06 | H062 | 52.9° | 60.0° |
| C04 | C05 | C06 | H063 | 67.1° | 180.0° |
| C04 | C05 | C06 | H061 | 172.9° | 59.9° |
| C04 | C05 | C07 | H073 | 57.0° | 60.0° |
| C04 | C05 | C07 | H071 | 176.9° | 60.0° |
| C04 | C05 | C07 | H072 | 63.1° | 180.0° |
| CL1 | C25 | C24 | H241 | 0.1° | 0.1° |
| O01 | C02 | C03 | C04 | 148.9° | 90.1° |
| O01 | C02 | C03 | P08 | 90.3° | 150.0° |
| O01 | C02 | N12 | H121 | 178.8° | 180.0° |
| O01 | C02 | C03 | H031 | 25.4° | 30.0° |
| C02 | C03 | C04 | P08 | 119.8° | 120.0° |
| C02 | C03 | C04 | H031 | 123.4° | 120.0° |
| C02 | C03 | P08 | H031 | 118.2° | 120.0° |
| C02 | C03 | P08 | O11 | 64.3° | 81.3° |
| C02 | C03 | P08 | O09 | 54.4° | 158.7° |
| C02 | C03 | P08 | O10 | 176.7° | 38.8° |
| C03 | C02 | N12 | H121 | 1.3° | 0.0° |
| C02 | C03 | C04 | H041 | 24.5° | 56.2° |
| C02 | C03 | C04 | H042 | 143.3° | 63.8° |
| C04 | C03 | P08 | H031 | 119.2° | 120.0° |
| C04 | C03 | P08 | O11 | 58.3° | 38.7° |
| C04 | C03 | P08 | O09 | 177.0° | 81.3° |
| C04 | C03 | P08 | O10 | 60.7° | 158.8° |
| C03 | C04 | H041 | H042 | 118.2° | 119.9° |
| C03 | C04 | C05 | H051 | 95.7° | 57.0° |
| C03 | P08 | O11 | O09 | 119.7° | 120.0° |
| C03 | P08 | O11 | O10 | 121.0° | 120.0° |
| C03 | P08 | O09 | O10 | 123.2° | 120.0° |
| P08 | C03 | C04 | H041 | 95.3° | 63.8° |
| P08 | C03 | C04 | H042 | 23.5° | 176.2° |
| C03 | P08 | O09 | H1 | 118.5° | 57.7° |
| C03 | P08 | O10 | H2 | 119.0° | 60.0° |
| O11 | P08 | O09 | O10 | 118.3° | 120.0° |
| O11 | P08 | C03 | H031 | 177.5° | 158.7° |
| O11 | P08 | O09 | H1 | 0.0° | 62.3° |
| O11 | P08 | O10 | H2 | 0.0° | 60.1° |
| O09 | P08 | C03 | H031 | 63.8° | 38.7° |
| O09 | P08 | O10 | H2 | 118.6° | 179.9° |
| O10 | P08 | C03 | H031 | 58.6° | 81.2° |
| O10 | P08 | O09 | H1 | 118.3° | 177.7° |
| H121 | N12 | C13 | H131 | 178.5° | 144.7° |
| H131 | C13 | C14 | H142 | 49.0° | 175.0° |
| H131 | C13 | C14 | H141 | 168.6° | 65.0° |
| H171 | C17 | C16 | H161 | 0.4° | 0.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.1° |
| H031 | C03 | C04 | H041 | 147.9° | 176.2° |
| H031 | C03 | C04 | H042 | 93.3° | 56.2° |
| H041 | C04 | C05 | H051 | 143.8° | 63.1° |
| H042 | C04 | C05 | H051 | 24.9° | 176.9° |
| H051 | C05 | C06 | H062 | 63.5° | 180.0° |
| H051 | C05 | C06 | H063 | 176.5° | 60.0° |
| H051 | C05 | C06 | H061 | 56.5° | 60.1° |
| H051 | C05 | C07 | H073 | 63.5° | 180.0° |
| H051 | C05 | C07 | H071 | 56.5° | 60.0° |
| H051 | C05 | C07 | H072 | 176.5° | 59.9° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H073 | C07 | H071 | H072 | 119.9° | 120.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
| H291 | C29 | C30 | H301 | 0.5° | 0.4° |
