NE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | C33 | sing | 1.36Å | 1.39Å | |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C33 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.52Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.36Å | Aromatic |
| C31 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.42Å | |
| N07 | C08 | sing | 1.35Å | 1.39Å | |
| N07 | C21 | sing | 1.47Å | 1.53Å | |
| O27 | N26 | doub | 1.22Å | 1.18Å | |
| O09 | C08 | doub | 1.21Å | 1.19Å | |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N26 | C25 | sing | 1.48Å | 1.45Å | |
| N26 | O28 | doub | 1.22Å | 1.17Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.48Å | 1.41Å | |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C12 | sing | 1.51Å | 1.60Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | doub | 1.35Å | 1.49Å | |
| C10 | O11 | sing | 1.35Å | 1.40Å | |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.52Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| O03 | H3 | sing | 0.97Å | 0.95Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O34 | H341 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | C33 | C32 | 120.3° | 120.0° |
| O34 | C33 | C04 | 117.9° | 120.1° |
| C33 | O34 | H341 | 109.5° | 114.0° |
| O01 | C02 | C04 | 118.3° | 120.0° |
| O01 | C02 | O03 | 121.3° | 120.0° |
| C32 | C33 | C04 | 121.9° | 119.8° |
| C33 | C32 | C31 | 118.3° | 120.1° |
| C33 | C32 | H321 | 120.9° | 119.9° |
| C33 | C04 | C02 | 119.7° | 120.1° |
| C33 | C04 | C05 | 120.1° | 119.7° |
| C04 | C02 | O03 | 120.5° | 120.0° |
| C02 | C04 | C05 | 120.2° | 120.2° |
| C02 | O03 | H3 | 109.5° | 116.9° |
| C32 | C31 | C06 | 118.8° | 120.3° |
| C32 | C31 | H311 | 120.6° | 119.8° |
| C31 | C32 | H321 | 120.9° | 119.9° |
| C04 | C05 | C06 | 118.2° | 119.8° |
| C04 | C05 | H051 | 120.9° | 120.1° |
| C31 | C06 | C05 | 122.8° | 120.2° |
| C31 | C06 | N07 | 121.5° | 119.9° |
| C06 | C31 | H311 | 120.6° | 119.9° |
| C05 | C06 | N07 | 115.7° | 119.9° |
| C06 | C05 | H051 | 120.9° | 120.1° |
| C06 | N07 | C08 | 127.6° | 126.1° |
| C06 | N07 | C21 | 123.3° | 126.0° |
| C08 | N07 | C21 | 109.0° | 107.9° |
| N07 | C08 | O09 | 122.2° | 125.0° |
| N07 | C08 | C10 | 116.0° | 110.0° |
| N07 | C21 | C22 | 112.1° | 110.4° |
| N07 | C21 | C12 | 100.6° | 106.2° |
| N07 | C21 | H211 | 111.8° | 109.8° |
| O27 | N26 | C25 | 119.9° | 120.0° |
| O27 | N26 | O28 | 120.6° | 120.0° |
| O09 | C08 | C10 | 121.8° | 125.0° |
| C30 | C29 | C25 | 119.6° | 119.9° |
| C29 | C30 | C22 | 118.7° | 120.0° |
| C30 | C29 | H291 | 120.2° | 120.0° |
| C29 | C30 | H301 | 120.6° | 120.0° |
| C29 | C25 | N26 | 119.3° | 120.0° |
| C29 | C25 | C24 | 121.2° | 120.0° |
| C25 | C29 | H291 | 120.2° | 120.0° |
| C30 | C22 | C21 | 122.1° | 120.0° |
| C30 | C22 | C23 | 121.7° | 120.0° |
| C22 | C30 | H301 | 120.7° | 120.0° |
| C25 | N26 | O28 | 119.5° | 120.0° |
| N26 | C25 | C24 | 119.4° | 120.0° |
| C25 | C24 | C23 | 119.3° | 120.0° |
| C25 | C24 | H241 | 120.3° | 120.0° |
| C08 | C10 | C12 | 104.4° | 109.2° |
| C08 | C10 | O11 | 126.2° | 125.4° |
| C21 | C22 | C23 | 116.2° | 119.9° |
| C22 | C21 | C12 | 109.3° | 110.1° |
| C22 | C21 | H211 | 111.8° | 110.1° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C22 | C23 | H231 | 120.3° | 120.0° |
| C21 | C12 | C10 | 108.7° | 106.8° |
| C21 | C12 | C13 | 125.3° | 126.6° |
| C12 | C21 | H211 | 110.7° | 110.1° |
| C23 | C24 | H241 | 120.4° | 120.0° |
| C24 | C23 | H231 | 120.3° | 120.0° |
| C12 | C10 | O11 | 123.8° | 125.4° |
| C10 | C12 | C13 | 125.3° | 126.6° |
| C10 | O11 | H111 | 109.5° | 114.1° |
| C12 | C13 | C15 | 117.8° | 120.0° |
| C12 | C13 | O14 | 120.1° | 120.0° |
| C19 | C20 | C15 | 119.6° | 119.9° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C19 | C20 | H201 | 120.2° | 120.1° |
| C20 | C19 | H191 | 120.2° | 120.0° |
| C20 | C15 | C13 | 120.3° | 120.2° |
| C20 | C15 | C16 | 120.9° | 119.6° |
| C15 | C20 | H201 | 120.2° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.3° |
| C19 | C18 | H181 | 119.8° | 119.8° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C15 | C13 | O14 | 122.1° | 120.0° |
| C13 | C15 | C16 | 118.8° | 120.2° |
| C15 | C16 | C17 | 119.4° | 119.9° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C18 | C17 | H171 | 120.0° | 119.8° |
| C17 | C18 | H181 | 119.8° | 119.9° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | C33 | C32 | C04 | 179.9° | 179.5° |
| O34 | C33 | C04 | C02 | 0.2° | 0.2° |
| O34 | C33 | C32 | C31 | 179.9° | 180.0° |
| O34 | C33 | C04 | C05 | 179.4° | 180.0° |
| O34 | C33 | C32 | H321 | 0.1° | 0.2° |
| O01 | C02 | C04 | C33 | 6.6° | 0.3° |
| O01 | C02 | C04 | O03 | 179.9° | 180.0° |
| O01 | C02 | C04 | C05 | 174.2° | 180.0° |
| O01 | C02 | O03 | H3 | 0.0° | 0.0° |
| C32 | C33 | C04 | C02 | 179.7° | 179.8° |
| C33 | C32 | C31 | H321 | 180.0° | 179.8° |
| C32 | C33 | C04 | C05 | 0.6° | 0.5° |
| C33 | C32 | C31 | C06 | 0.2° | 0.2° |
| C33 | C32 | C31 | H311 | 179.8° | 179.8° |
| C32 | C33 | O34 | H341 | 177.3° | 90.0° |
| C33 | C04 | C02 | C05 | 179.2° | 179.7° |
| C33 | C04 | C02 | O03 | 173.4° | 179.8° |
| C04 | C33 | C32 | C31 | 0.0° | 0.5° |
| C33 | C04 | C05 | C06 | 1.3° | 0.2° |
| C33 | C04 | C05 | H051 | 178.7° | 179.8° |
| C04 | C33 | C32 | H321 | 180.0° | 179.7° |
| C04 | C33 | O34 | H341 | 2.8° | 90.5° |
| C02 | C04 | C05 | C06 | 179.6° | 180.0° |
| C02 | C04 | C05 | H051 | 0.4° | 0.1° |
| C04 | C02 | O03 | H3 | 179.9° | 179.9° |
| O03 | C02 | C04 | C05 | 5.7° | 0.0° |
| C32 | C31 | C06 | H311 | 180.0° | 180.0° |
| C32 | C31 | C06 | C05 | 0.9° | 0.0° |
| C32 | C31 | C06 | N07 | 178.8° | 180.0° |
| C04 | C05 | C06 | C31 | 1.5° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | N07 | 179.5° | 180.0° |
| C31 | C06 | C05 | N07 | 178.0° | 180.0° |
| C31 | C06 | N07 | C08 | 124.2° | 180.0° |
| C31 | C06 | N07 | C21 | 60.3° | 0.3° |
| C31 | C06 | C05 | H051 | 178.5° | 179.9° |
| C06 | C31 | C32 | H321 | 179.8° | 180.0° |
| C05 | C06 | N07 | C08 | 57.8° | 0.0° |
| C05 | C06 | N07 | C21 | 117.7° | 179.7° |
| C05 | C06 | C31 | H311 | 179.1° | 180.0° |
| C06 | N07 | C08 | C21 | 176.0° | 179.8° |
| C06 | N07 | C08 | O09 | 2.7° | 0.1° |
| C06 | N07 | C08 | C10 | 178.3° | 180.0° |
| C06 | N07 | C21 | C22 | 55.2° | 60.8° |
| C06 | N07 | C21 | C12 | 171.2° | 179.8° |
| C06 | N07 | C21 | H211 | 71.3° | 60.8° |
| N07 | C06 | C05 | H051 | 0.5° | 0.1° |
| N07 | C06 | C31 | H311 | 1.1° | 0.0° |
| N07 | C08 | O09 | C10 | 179.0° | 179.9° |
| C08 | N07 | C21 | C22 | 121.0° | 119.0° |
| C08 | N07 | C21 | C12 | 5.0° | 0.4° |
| N07 | C08 | C10 | C12 | 8.9° | 0.1° |
| N07 | C08 | C10 | O11 | 163.1° | 179.7° |
| C08 | N07 | C21 | H211 | 112.5° | 119.4° |
| C21 | N07 | C08 | O09 | 178.7° | 179.7° |
| N07 | C21 | C22 | C30 | 116.5° | 35.0° |
| C21 | N07 | C08 | C10 | 2.2° | 0.2° |
| N07 | C21 | C22 | C12 | 110.7° | 117.0° |
| N07 | C21 | C22 | H211 | 126.5° | 121.4° |
| N07 | C21 | C22 | C23 | 61.6° | 145.4° |
| N07 | C21 | C12 | H211 | 118.3° | 118.8° |
| N07 | C21 | C12 | C10 | 10.2° | 0.4° |
| N07 | C21 | C12 | C13 | 179.2° | 179.7° |
| O27 | N26 | C25 | C29 | 6.7° | 0.2° |
| O27 | N26 | C25 | O28 | 179.9° | 180.0° |
| O27 | N26 | C25 | C24 | 173.9° | 180.0° |
| O09 | C08 | C10 | C12 | 172.0° | 180.0° |
| O09 | C08 | C10 | O11 | 17.8° | 0.3° |
| C30 | C29 | C25 | H291 | 180.0° | 179.9° |
| C29 | C30 | C22 | H301 | 180.0° | 180.0° |
| C30 | C29 | C25 | N26 | 180.0° | 180.0° |
| C30 | C29 | C25 | C24 | 0.5° | 0.2° |
| C29 | C30 | C22 | C21 | 179.9° | 180.0° |
| C29 | C30 | C22 | C23 | 2.0° | 0.4° |
| C25 | C29 | C30 | C22 | 1.3° | 0.1° |
| C29 | C25 | N26 | C24 | 179.5° | 179.8° |
| C29 | C25 | N26 | O28 | 173.3° | 179.8° |
| C29 | C25 | C24 | C23 | 0.4° | 0.2° |
| C29 | C25 | C24 | H241 | 179.6° | 179.7° |
| C25 | C29 | C30 | H301 | 178.7° | 180.0° |
| C30 | C22 | C21 | C23 | 178.0° | 179.6° |
| C30 | C22 | C21 | C12 | 132.8° | 82.0° |
| C30 | C22 | C23 | C24 | 1.9° | 0.4° |
| C30 | C22 | C21 | H211 | 10.0° | 156.3° |
| C30 | C22 | C23 | H231 | 178.1° | 179.8° |
| C22 | C30 | C29 | H291 | 178.7° | 180.0° |
| N26 | C25 | C24 | C23 | 179.9° | 180.0° |
| N26 | C25 | C24 | H241 | 0.1° | 0.1° |
| N26 | C25 | C29 | H291 | 0.0° | 0.1° |
| O28 | N26 | C25 | C24 | 6.2° | 0.0° |
| C25 | C24 | C23 | C22 | 1.1° | 0.1° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C25 | C24 | C23 | H231 | 178.9° | 179.9° |
| C24 | C25 | C29 | H291 | 179.5° | 179.7° |
| C08 | C10 | C12 | C21 | 11.6° | 0.3° |
| C08 | C10 | C12 | O11 | 155.0° | 179.7° |
| C08 | C10 | C12 | C13 | 177.8° | 179.8° |
| C08 | C10 | O11 | H111 | 7.9° | 0.3° |
| C22 | C21 | C12 | H211 | 123.6° | 121.6° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | C21 | C12 | C10 | 128.4° | 119.2° |
| C22 | C21 | C12 | C13 | 61.1° | 60.7° |
| C21 | C22 | C23 | H231 | 0.1° | 0.2° |
| C21 | C22 | C30 | H301 | 0.1° | 0.0° |
| C23 | C22 | C21 | C12 | 49.1° | 97.6° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C23 | C22 | C21 | H211 | 172.0° | 24.0° |
| C22 | C23 | C24 | H241 | 178.9° | 179.9° |
| C23 | C22 | C30 | H301 | 178.0° | 179.7° |
| C21 | C12 | C10 | C13 | 170.5° | 179.9° |
| C21 | C12 | C10 | O11 | 166.6° | 180.0° |
| C21 | C12 | C13 | C15 | 7.9° | 67.0° |
| C21 | C12 | C13 | O14 | 170.9° | 113.0° |
| C10 | C12 | C13 | C15 | 161.1° | 113.1° |
| C10 | C12 | C13 | O14 | 20.1° | 66.9° |
| C10 | C12 | C21 | H211 | 108.0° | 119.2° |
| C12 | C10 | O11 | H111 | 157.4° | 179.9° |
| O11 | C10 | C12 | C13 | 22.8° | 0.1° |
| C12 | C13 | C15 | C20 | 50.9° | 3.7° |
| C12 | C13 | C15 | O14 | 178.7° | 180.0° |
| C12 | C13 | C15 | C16 | 128.1° | 176.1° |
| C13 | C12 | C21 | H211 | 62.5° | 60.9° |
| C19 | C20 | C15 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | C20 | C15 | C13 | 179.3° | 180.0° |
| C19 | C20 | C15 | C16 | 0.3° | 0.2° |
| C20 | C19 | C18 | C17 | 0.1° | 0.4° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C15 | C13 | C16 | 179.0° | 179.7° |
| C20 | C15 | C13 | O14 | 130.4° | 176.4° |
| C20 | C15 | C16 | C17 | 0.5° | 0.2° |
| C20 | C15 | C16 | H161 | 179.5° | 179.7° |
| C15 | C20 | C19 | H191 | 180.0° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.1° | 0.4° |
| C19 | C18 | C17 | H171 | 179.9° | 179.7° |
| C18 | C19 | C20 | H201 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 179.5° | 180.0° |
| C13 | C15 | C20 | H201 | 0.7° | 0.0° |
| C13 | C15 | C16 | H161 | 0.5° | 0.0° |
| O14 | C13 | C15 | C16 | 50.6° | 3.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C20 | H201 | 179.7° | 179.7° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C17 | C18 | C19 | H191 | 179.9° | 179.7° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H201 | C20 | C19 | H191 | 0.0° | 0.1° |
| H241 | C24 | C23 | H231 | 1.0° | 0.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.1° |
| H291 | C29 | C30 | H301 | 1.3° | 0.0° |
| H311 | C31 | C32 | H321 | 0.2° | 0.0° |
