A1C1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.45Å | |
| O09 | C08 | doub | 1.22Å | 1.18Å | |
| C10 | C08 | sing | 1.48Å | 1.53Å | |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C15 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | N18 | sing | 1.46Å | 1.46Å | |
| O21 | P20 | doub | 1.48Å | 1.51Å | |
| O22 | P20 | sing | 1.61Å | 1.50Å | |
| O23 | P20 | sing | 1.61Å | 1.51Å | |
| P20 | C19 | sing | 1.82Å | 1.86Å | |
| P24 | C19 | sing | 1.82Å | 1.86Å | |
| O25 | P24 | doub | 1.48Å | 1.51Å | |
| O26 | P24 | sing | 1.61Å | 1.51Å | |
| O27 | P24 | sing | 1.61Å | 1.51Å | |
| N18 | C17 | sing | 1.38Å | 1.45Å | |
| C28 | C17 | doub | 1.42Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.45Å | 1.40Å | Aromatic |
| C30 | C29 | doub | 1.32Å | 1.39Å | Aromatic |
| S31 | C30 | sing | 1.75Å | 1.73Å | Aromatic |
| C32 | S31 | sing | 1.76Å | 1.74Å | Aromatic |
| N33 | C32 | doub | 1.34Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.39Å | |
| C34 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.46Å | |
| C35 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| F37 | C36 | sing | 1.35Å | 1.36Å | |
| C03 | C36 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N33 | sing | 1.32Å | 1.33Å | Aromatic |
| C28 | C32 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | 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 | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| O22 | H1 | sing | 0.97Å | 0.95Å | |
| O23 | H2 | sing | 0.97Å | 0.95Å | |
| O26 | H3 | sing | 0.97Å | 0.95Å | |
| O27 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 116.0° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | C04 | 121.1° | 120.0° |
| O02 | C03 | C36 | 119.3° | 120.0° |
| C03 | C04 | C05 | 120.3° | 120.0° |
| C04 | C03 | C36 | 119.7° | 120.0° |
| C03 | C04 | H041 | 119.8° | 120.0° |
| C04 | C05 | C06 | 119.7° | 120.0° |
| C05 | C04 | H041 | 119.8° | 120.0° |
| C04 | C05 | H051 | 120.1° | 119.9° |
| C05 | C06 | N07 | 121.9° | 120.0° |
| C05 | C06 | C35 | 120.0° | 120.0° |
| C06 | C05 | H051 | 120.2° | 120.1° |
| N07 | C08 | O09 | 120.1° | 120.0° |
| N07 | C08 | C10 | 119.8° | 120.0° |
| C08 | N07 | C06 | 119.9° | 120.0° |
| C08 | N07 | H071 | 120.0° | 120.0° |
| O09 | C08 | C10 | 120.1° | 120.0° |
| C08 | C10 | C11 | 121.7° | 120.1° |
| C08 | C10 | C34 | 118.1° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | C34 | 120.2° | 119.8° |
| C10 | C11 | H111 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| C12 | C11 | H111 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C12 | C13 | H131 | 120.0° | 119.9° |
| C13 | C12 | H121 | 119.9° | 119.9° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C13 | C14 | C34 | 119.7° | 119.9° |
| C14 | C13 | H131 | 120.0° | 119.9° |
| C15 | N16 | C17 | 120.7° | 121.1° |
| N16 | C15 | C14 | 120.3° | 119.0° |
| N16 | C15 | N33 | 121.3° | 122.0° |
| N16 | C17 | N18 | 121.0° | 120.5° |
| N16 | C17 | C28 | 118.8° | 119.0° |
| N18 | C19 | P20 | 108.1° | 109.5° |
| N18 | C19 | P24 | 108.3° | 109.5° |
| C19 | N18 | C17 | 121.4° | 120.0° |
| N18 | C19 | H191 | 112.1° | 109.4° |
| C19 | N18 | H181 | 106.4° | 120.0° |
| O21 | P20 | O22 | 109.5° | 109.4° |
| O21 | P20 | O23 | 109.4° | 109.4° |
| O21 | P20 | C19 | 109.6° | 109.5° |
| O22 | P20 | O23 | 109.4° | 109.5° |
| O22 | P20 | C19 | 109.0° | 109.5° |
| P20 | O22 | H1 | 109.5° | 114.0° |
| O23 | P20 | C19 | 109.9° | 109.5° |
| P20 | O23 | H2 | 109.5° | 114.0° |
| P20 | C19 | P24 | 114.0° | 109.5° |
| P20 | C19 | H191 | 107.2° | 109.5° |
| C19 | P24 | O25 | 109.5° | 109.5° |
| C19 | P24 | O26 | 109.5° | 109.5° |
| C19 | P24 | O27 | 109.7° | 109.4° |
| P24 | C19 | H191 | 107.1° | 109.5° |
| O25 | P24 | O26 | 109.1° | 109.5° |
| O25 | P24 | O27 | 109.4° | 109.4° |
| O26 | P24 | O27 | 109.7° | 109.5° |
| P24 | O26 | H3 | 109.5° | 114.0° |
| P24 | O27 | H4 | 109.5° | 114.0° |
| N18 | C17 | C28 | 120.2° | 120.5° |
| C17 | N18 | H181 | 106.4° | 120.0° |
| C17 | C28 | C29 | 124.2° | 130.3° |
| C17 | C28 | C32 | 119.3° | 117.7° |
| C28 | C29 | C30 | 114.3° | 114.8° |
| C29 | C28 | C32 | 116.6° | 112.0° |
| C28 | C29 | H291 | 122.9° | 122.6° |
| C29 | C30 | S31 | 106.9° | 111.4° |
| C30 | C29 | H291 | 122.8° | 122.6° |
| C29 | C30 | H301 | 126.6° | 124.3° |
| C30 | S31 | C32 | 96.6° | 92.2° |
| S31 | C30 | H301 | 126.5° | 124.3° |
| S31 | C32 | N33 | 136.4° | 131.2° |
| S31 | C32 | C28 | 105.7° | 109.6° |
| C32 | N33 | C15 | 122.0° | 121.0° |
| N33 | C32 | C28 | 117.9° | 119.2° |
| C15 | C14 | C34 | 119.1° | 120.0° |
| C14 | C15 | N33 | 118.4° | 119.0° |
| C14 | C34 | C10 | 120.4° | 119.7° |
| C14 | C34 | H341 | 119.8° | 120.2° |
| N07 | C06 | C35 | 118.1° | 120.0° |
| C06 | N07 | H071 | 120.1° | 120.0° |
| C06 | C35 | C36 | 120.3° | 119.9° |
| C06 | C35 | H351 | 119.8° | 120.0° |
| C35 | C36 | F37 | 119.7° | 120.0° |
| C35 | C36 | C03 | 120.0° | 120.0° |
| C36 | C35 | H351 | 119.8° | 120.0° |
| F37 | C36 | C03 | 120.3° | 120.0° |
| C10 | C34 | H341 | 119.8° | 120.2° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 62.4° | 0.3° |
| C01 | O02 | C03 | C36 | 118.7° | 180.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C03 | C04 | C36 | 178.9° | 179.8° |
| O02 | C03 | C04 | C05 | 179.6° | 180.0° |
| O02 | C03 | C36 | C35 | 179.4° | 179.8° |
| O02 | C03 | C36 | F37 | 0.7° | 0.0° |
| O02 | C03 | C04 | H041 | 0.4° | 0.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C36 | C35 | 0.5° | 0.4° |
| C04 | C03 | C36 | F37 | 179.6° | 179.7° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 179.4° | 180.0° |
| C04 | C05 | C06 | C35 | 0.2° | 0.1° |
| C05 | C04 | C03 | C36 | 0.7° | 0.2° |
| C05 | C06 | N07 | C08 | 61.8° | 146.7° |
| C05 | C06 | N07 | C35 | 179.2° | 179.9° |
| C05 | C06 | C35 | C36 | 0.4° | 0.2° |
| C06 | C05 | C04 | H041 | 179.6° | 180.0° |
| C05 | C06 | C35 | H351 | 179.6° | 180.0° |
| C05 | C06 | N07 | H071 | 118.2° | 33.3° |
| N07 | C08 | O09 | C10 | 179.2° | 180.0° |
| N07 | C08 | C10 | C11 | 117.3° | 0.0° |
| C08 | N07 | C06 | H071 | 180.0° | 180.0° |
| C08 | N07 | C06 | C35 | 117.4° | 33.4° |
| N07 | C08 | C10 | C34 | 63.0° | 179.7° |
| O09 | C08 | C10 | C11 | 63.4° | 180.0° |
| O09 | C08 | N07 | C06 | 0.7° | 5.3° |
| O09 | C08 | C10 | C34 | 116.2° | 0.3° |
| O09 | C08 | N07 | H071 | 179.3° | 174.7° |
| C08 | C10 | C11 | C34 | 179.6° | 179.7° |
| C08 | C10 | C11 | C12 | 179.9° | 180.0° |
| C08 | C10 | C34 | C14 | 179.8° | 179.8° |
| C10 | C08 | N07 | C06 | 178.5° | 174.8° |
| C08 | C10 | C11 | H111 | 0.1° | 0.0° |
| C08 | C10 | C34 | H341 | 0.2° | 0.2° |
| C10 | C08 | N07 | H071 | 1.5° | 5.3° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C34 | C14 | 0.1° | 0.5° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C10 | C34 | H341 | 179.9° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | C34 | 0.3° | 0.3° |
| C11 | C12 | C13 | H131 | 179.7° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C14 | C34 | 0.5° | 0.2° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 31.1° | 0.0° |
| C13 | C14 | C15 | C34 | 179.3° | 179.8° |
| C13 | C14 | C34 | C10 | 0.2° | 0.5° |
| C13 | C14 | C15 | N33 | 149.1° | 180.0° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C13 | C14 | C34 | H341 | 179.8° | 180.0° |
| C15 | N16 | C17 | N18 | 180.0° | 179.7° |
| C15 | N16 | C17 | C28 | 0.6° | 0.0° |
| N16 | C15 | N33 | C32 | 0.3° | 0.0° |
| N16 | C15 | C14 | N33 | 179.8° | 180.0° |
| N16 | C15 | C14 | C34 | 149.6° | 179.8° |
| N16 | C17 | N18 | C19 | 25.0° | 0.0° |
| N16 | C17 | N18 | C28 | 179.4° | 179.7° |
| N16 | C17 | C28 | C29 | 179.7° | 180.0° |
| C17 | N16 | C15 | C14 | 179.6° | 180.0° |
| C17 | N16 | C15 | N33 | 0.6° | 0.0° |
| N16 | C17 | C28 | C32 | 0.4° | 0.0° |
| N16 | C17 | N18 | H181 | 146.6° | 180.0° |
| N18 | C19 | P20 | O21 | 68.9° | 60.1° |
| N18 | C19 | P20 | O22 | 50.9° | 180.0° |
| N18 | C19 | P20 | O23 | 170.9° | 60.0° |
| N18 | C19 | P20 | P24 | 120.6° | 120.0° |
| N18 | C19 | P20 | H191 | 121.0° | 119.9° |
| N18 | C19 | P24 | H191 | 121.1° | 120.0° |
| N18 | C19 | P24 | O25 | 171.0° | 60.1° |
| N18 | C19 | P24 | O26 | 69.4° | 60.0° |
| N18 | C19 | P24 | O27 | 51.0° | 180.0° |
| C19 | N18 | C17 | H181 | 121.7° | 179.9° |
| C19 | N18 | C17 | C28 | 155.7° | 179.7° |
| O21 | P20 | O22 | O23 | 119.8° | 119.9° |
| O21 | P20 | O22 | C19 | 119.9° | 120.0° |
| O21 | P20 | O23 | C19 | 120.4° | 120.0° |
| O21 | P20 | C19 | P24 | 170.5° | 60.0° |
| O21 | P20 | C19 | H191 | 52.1° | 180.0° |
| O21 | P20 | O22 | H1 | 0.0° | 60.0° |
| O21 | P20 | O23 | H2 | 0.0° | 180.0° |
| O22 | P20 | O23 | C19 | 119.7° | 120.0° |
| O22 | P20 | C19 | P24 | 69.7° | 60.0° |
| O22 | P20 | C19 | H191 | 171.9° | 60.1° |
| O22 | P20 | O23 | H2 | 119.9° | 60.0° |
| O23 | P20 | C19 | P24 | 50.3° | 180.0° |
| O23 | P20 | C19 | H191 | 68.1° | 60.0° |
| O23 | P20 | O22 | H1 | 119.9° | 60.0° |
| P20 | C19 | P24 | H191 | 118.4° | 120.0° |
| P20 | C19 | P24 | O25 | 68.5° | 59.9° |
| P20 | C19 | P24 | O26 | 51.1° | 180.0° |
| P20 | C19 | P24 | O27 | 171.5° | 60.0° |
| P20 | C19 | N18 | C17 | 114.2° | 165.0° |
| P20 | C19 | N18 | H181 | 7.5° | 15.1° |
| C19 | P20 | O22 | H1 | 119.9° | 180.0° |
| C19 | P20 | O23 | H2 | 120.4° | 60.0° |
| C19 | P24 | O25 | O26 | 119.8° | 120.0° |
| C19 | P24 | O25 | O27 | 120.2° | 120.0° |
| C19 | P24 | O26 | O27 | 120.4° | 120.0° |
| P24 | C19 | N18 | C17 | 121.8° | 75.0° |
| P24 | C19 | N18 | H181 | 116.5° | 105.0° |
| C19 | P24 | O26 | H3 | 119.8° | 60.1° |
| C19 | P24 | O27 | H4 | 120.1° | 59.9° |
| O25 | P24 | O26 | O27 | 119.8° | 120.0° |
| O25 | P24 | C19 | H191 | 49.9° | 180.0° |
| O25 | P24 | O26 | H3 | 0.0° | 60.0° |
| O25 | P24 | O27 | H4 | 0.0° | 60.0° |
| O26 | P24 | C19 | H191 | 169.5° | 60.0° |
| O26 | P24 | O27 | H4 | 119.7° | 179.9° |
| O27 | P24 | C19 | H191 | 70.1° | 60.0° |
| O27 | P24 | O26 | H3 | 119.8° | 180.0° |
| N18 | C17 | C28 | C29 | 0.3° | 0.3° |
| N18 | C17 | C28 | C32 | 179.8° | 179.8° |
| C17 | N18 | C19 | H191 | 3.8° | 45.0° |
| C17 | C28 | C29 | C32 | 179.9° | 180.0° |
| C17 | C28 | C29 | C30 | 179.8° | 180.0° |
| C17 | C28 | C32 | S31 | 179.8° | 180.0° |
| C17 | C28 | C32 | N33 | 0.2° | 0.0° |
| C17 | C28 | C29 | H291 | 0.2° | 0.0° |
| C28 | C17 | N18 | H181 | 34.0° | 0.3° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C28 | C29 | C30 | S31 | 0.1° | 0.1° |
| C29 | C28 | C32 | S31 | 0.0° | 0.0° |
| C29 | C28 | C32 | N33 | 179.9° | 180.0° |
| C28 | C29 | C30 | H301 | 179.9° | 180.0° |
| C29 | C30 | S31 | H301 | 180.0° | 179.9° |
| C29 | C30 | S31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C28 | C32 | 0.1° | 0.1° |
| C30 | S31 | C32 | N33 | 179.9° | 179.9° |
| C30 | S31 | C32 | C28 | 0.0° | 0.0° |
| S31 | C30 | C29 | H291 | 179.9° | 180.0° |
| S31 | C32 | N33 | C28 | 179.9° | 179.9° |
| S31 | C32 | N33 | C15 | 179.9° | 180.0° |
| C32 | S31 | C30 | H301 | 180.0° | 179.9° |
| C32 | N33 | C15 | C14 | 179.9° | 180.0° |
| C15 | C14 | C34 | C10 | 179.5° | 179.7° |
| C15 | C14 | C13 | H131 | 0.3° | 0.0° |
| C15 | C14 | C34 | H341 | 0.5° | 0.2° |
| C14 | C34 | C10 | H341 | 180.0° | 179.5° |
| C34 | C14 | C15 | N33 | 30.1° | 0.2° |
| C34 | C14 | C13 | H131 | 179.6° | 179.8° |
| N07 | C06 | C35 | C36 | 179.6° | 179.8° |
| N07 | C06 | C05 | H051 | 0.6° | 0.1° |
| N07 | C06 | C35 | H351 | 0.4° | 0.0° |
| C06 | C35 | C36 | H351 | 180.0° | 179.8° |
| C06 | C35 | C36 | F37 | 179.8° | 179.8° |
| C06 | C35 | C36 | C03 | 0.1° | 0.4° |
| C35 | C06 | C05 | H051 | 179.8° | 180.0° |
| C35 | C06 | N07 | H071 | 62.6° | 146.7° |
| C35 | C36 | F37 | C03 | 179.9° | 179.8° |
| F37 | C36 | C35 | H351 | 0.2° | 0.0° |
| C36 | C03 | C04 | H041 | 179.3° | 179.8° |
| C03 | C36 | C35 | H351 | 179.9° | 179.8° |
| C34 | C10 | C11 | H111 | 179.7° | 179.8° |
| C15 | N33 | C32 | C28 | 0.2° | 0.0° |
| C32 | C28 | C29 | H291 | 179.9° | 180.0° |
| H191 | C19 | N18 | H181 | 125.4° | 135.0° |
| H131 | C13 | C12 | H121 | 0.3° | 0.1° |
| H121 | C12 | C11 | H111 | 0.1° | 0.1° |
| H041 | C04 | C05 | H051 | 0.3° | 0.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H291 | C29 | C30 | H301 | 0.1° | 0.0° |
