ZHM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
C27 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
BR01 | C02 | sing | 1.89Å | 1.89Å | |
C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | BR25 | sing | 1.89Å | 1.90Å | |
C24 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
C17 | N18 | sing | 1.47Å | 1.48Å | |
C17 | C16 | sing | 1.53Å | 1.53Å | |
C03 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
N18 | C19 | sing | 1.47Å | 1.48Å | |
C04 | O05 | sing | 1.36Å | 1.38Å | |
C16 | C15 | sing | 1.53Å | 1.48Å | |
C19 | C20 | sing | 1.53Å | 1.52Å | |
O05 | C06 | sing | 1.36Å | 1.37Å | |
C15 | C20 | sing | 1.53Å | 1.51Å | |
C15 | N14 | sing | 1.46Å | 1.49Å | |
N07 | C06 | doub | 1.32Å | 1.31Å | Aromatic |
N07 | C08 | sing | 1.33Å | 1.33Å | Aromatic |
C06 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
N14 | N13 | sing | 1.29Å | 1.31Å | Aromatic |
N14 | C09 | sing | 1.37Å | 1.34Å | Aromatic |
N13 | N12 | doub | 1.29Å | 1.30Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.51Å | |
C09 | C10 | doub | 1.37Å | 1.42Å | Aromatic |
C08 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
N12 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N18 | H181 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C27 | C02 | 118.9° | 120.0° |
C27 | C26 | C24 | 118.8° | 120.1° |
C27 | C26 | H261 | 120.6° | 119.9° |
C26 | C27 | H271 | 120.6° | 120.0° |
C27 | C02 | BR01 | 118.3° | 119.9° |
C27 | C02 | C03 | 122.4° | 120.1° |
C02 | C27 | H271 | 120.6° | 120.0° |
BR01 | C02 | C03 | 119.2° | 119.9° |
C26 | C24 | BR25 | 120.0° | 120.0° |
C26 | C24 | C04 | 121.8° | 119.9° |
C24 | C26 | H261 | 120.6° | 120.0° |
C02 | C03 | C04 | 118.7° | 119.9° |
C02 | C03 | H031 | 120.6° | 120.1° |
BR25 | C24 | C04 | 118.2° | 120.0° |
C24 | C04 | C03 | 119.4° | 119.9° |
C24 | C04 | O05 | 119.9° | 120.0° |
N18 | C17 | C16 | 110.1° | 109.5° |
C17 | N18 | C19 | 112.7° | 111.2° |
N18 | C17 | H172 | 109.3° | 109.5° |
N18 | C17 | H171 | 109.3° | 109.5° |
C17 | N18 | H181 | 108.7° | 111.0° |
C17 | C16 | C15 | 110.4° | 109.3° |
C17 | C16 | H162 | 109.2° | 109.5° |
C17 | C16 | H161 | 109.2° | 109.5° |
C16 | C17 | H172 | 109.3° | 109.5° |
C16 | C17 | H171 | 109.3° | 109.5° |
C03 | C04 | O05 | 120.6° | 120.1° |
C04 | C03 | H031 | 120.7° | 120.0° |
N18 | C19 | C20 | 110.7° | 109.5° |
N18 | C19 | H192 | 109.1° | 109.5° |
N18 | C19 | H191 | 109.2° | 109.5° |
C19 | N18 | H181 | 108.6° | 111.0° |
C04 | O05 | C06 | 118.7° | 118.0° |
C16 | C15 | C20 | 111.1° | 109.2° |
C16 | C15 | N14 | 112.4° | 109.5° |
C16 | C15 | H151 | 108.1° | 109.6° |
C15 | C16 | H162 | 109.3° | 109.5° |
C15 | C16 | H161 | 109.3° | 109.5° |
C19 | C20 | C15 | 109.9° | 109.3° |
C20 | C19 | H192 | 109.2° | 109.5° |
C20 | C19 | H191 | 109.2° | 109.4° |
C19 | C20 | H202 | 109.4° | 109.5° |
C19 | C20 | H201 | 109.4° | 109.5° |
O05 | C06 | N07 | 119.3° | 119.6° |
O05 | C06 | C23 | 115.7° | 119.6° |
C20 | C15 | N14 | 109.3° | 109.5° |
C20 | C15 | H151 | 107.8° | 109.5° |
C15 | C20 | H202 | 109.3° | 109.5° |
C15 | C20 | H201 | 109.3° | 109.5° |
C15 | N14 | N13 | 121.4° | 126.0° |
C15 | N14 | C09 | 127.3° | 126.0° |
N14 | C15 | H151 | 108.0° | 109.5° |
C06 | N07 | C08 | 117.6° | 121.5° |
N07 | C06 | C23 | 125.0° | 120.8° |
N07 | C08 | C09 | 117.7° | 119.7° |
N07 | C08 | C21 | 122.0° | 120.6° |
C06 | C23 | C22 | 118.3° | 119.3° |
C06 | C23 | H231 | 120.9° | 120.4° |
N13 | N14 | C09 | 111.3° | 108.0° |
N14 | N13 | N12 | 108.6° | 110.6° |
N14 | C09 | C08 | 127.2° | 127.1° |
N14 | C09 | C10 | 103.7° | 105.8° |
N13 | N12 | C10 | 109.4° | 109.3° |
C08 | C09 | C10 | 129.1° | 127.1° |
C09 | C08 | C21 | 120.3° | 119.8° |
C09 | C10 | N12 | 106.9° | 106.4° |
C09 | C10 | C11 | 130.5° | 126.8° |
C08 | C21 | C22 | 119.5° | 119.2° |
C08 | C21 | H211 | 120.3° | 120.3° |
C23 | C22 | C21 | 117.7° | 118.6° |
C23 | C22 | H221 | 121.2° | 120.7° |
C22 | C23 | H231 | 120.8° | 120.3° |
N12 | C10 | C11 | 122.6° | 126.8° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.4° | 109.5° |
C22 | C21 | H211 | 120.2° | 120.5° |
C21 | C22 | H221 | 121.2° | 120.7° |
H111 | C11 | H112 | 109.5° | 109.4° |
H111 | C11 | H113 | 109.4° | 109.4° |
H112 | C11 | H113 | 109.5° | 109.5° |
H162 | C16 | H161 | 109.5° | 109.6° |
H172 | C17 | H171 | 109.5° | 109.4° |
H192 | C19 | H191 | 109.5° | 109.4° |
H202 | C20 | H201 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C27 | C02 | H271 | 180.0° | 180.0° |
C26 | C27 | C02 | BR01 | 177.7° | 179.7° |
C27 | C26 | C24 | H261 | 180.0° | 179.9° |
C26 | C27 | C02 | C03 | 0.2° | 0.0° |
C27 | C26 | C24 | BR25 | 179.4° | 179.9° |
C27 | C26 | C24 | C04 | 0.6° | 0.1° |
C27 | C02 | BR01 | C03 | 177.6° | 179.7° |
C02 | C27 | C26 | C24 | 0.1° | 0.0° |
C27 | C02 | C03 | C04 | 1.1° | 0.1° |
C27 | C02 | C03 | H031 | 178.9° | 180.0° |
C02 | C27 | C26 | H261 | 179.9° | 180.0° |
BR01 | C02 | C03 | C04 | 178.6° | 179.7° |
BR01 | C02 | C03 | H031 | 1.4° | 0.4° |
BR01 | C02 | C27 | H271 | 2.3° | 0.3° |
C26 | C24 | BR25 | C04 | 179.9° | 180.0° |
C26 | C24 | C04 | C03 | 1.6° | 0.1° |
C26 | C24 | C04 | O05 | 177.0° | 180.0° |
C24 | C26 | C27 | H271 | 179.9° | 180.0° |
C02 | C03 | C04 | C24 | 1.8° | 0.0° |
C02 | C03 | C04 | H031 | 180.0° | 179.9° |
C02 | C03 | C04 | O05 | 177.2° | 179.9° |
C03 | C02 | C27 | H271 | 179.8° | 180.0° |
BR25 | C24 | C04 | C03 | 178.5° | 180.0° |
BR25 | C24 | C04 | O05 | 3.1° | 0.0° |
BR25 | C24 | C26 | H261 | 0.6° | 0.0° |
C24 | C04 | C03 | O05 | 175.4° | 179.9° |
C24 | C04 | O05 | C06 | 115.3° | 173.8° |
C24 | C04 | C03 | H031 | 178.2° | 179.9° |
C04 | C24 | C26 | H261 | 179.4° | 180.0° |
N18 | C17 | C16 | H172 | 120.1° | 120.0° |
N18 | C17 | C16 | H171 | 120.1° | 120.0° |
C17 | N18 | C19 | H181 | 120.5° | 124.0° |
N18 | C17 | C16 | C15 | 56.3° | 59.2° |
C17 | N18 | C19 | C20 | 56.2° | 61.7° |
N18 | C17 | C16 | H162 | 63.9° | 179.1° |
N18 | C17 | C16 | H161 | 176.4° | 60.7° |
N18 | C17 | H172 | H171 | 119.7° | 120.0° |
C17 | N18 | C19 | H192 | 64.0° | 178.3° |
C17 | N18 | C19 | H191 | 176.4° | 58.3° |
C16 | C17 | N18 | C19 | 56.0° | 61.8° |
C17 | C16 | C15 | H162 | 120.2° | 119.9° |
C17 | C16 | C15 | H161 | 120.1° | 119.9° |
C17 | C16 | C15 | C20 | 57.8° | 57.7° |
C17 | C16 | C15 | N14 | 179.5° | 177.6° |
C17 | C16 | C15 | H151 | 60.3° | 62.3° |
C17 | C16 | H162 | H161 | 119.5° | 120.1° |
C16 | C17 | H172 | H171 | 119.7° | 120.0° |
C16 | C17 | N18 | H181 | 176.5° | 174.2° |
C03 | C04 | O05 | C06 | 69.4° | 6.2° |
N18 | C19 | C20 | H192 | 120.2° | 120.0° |
N18 | C19 | C20 | H191 | 120.2° | 120.0° |
N18 | C19 | C20 | C15 | 55.5° | 59.2° |
C19 | N18 | C17 | H172 | 176.1° | 58.3° |
C19 | N18 | C17 | H171 | 64.1° | 178.2° |
N18 | C19 | H192 | H191 | 119.4° | 120.0° |
N18 | C19 | C20 | H202 | 175.5° | 60.8° |
N18 | C19 | C20 | H201 | 64.6° | 179.2° |
C04 | O05 | C06 | N07 | 15.7° | 47.3° |
C04 | O05 | C06 | C23 | 164.8° | 133.0° |
O05 | C04 | C03 | H031 | 2.8° | 0.0° |
C16 | C15 | C20 | C19 | 57.3° | 57.7° |
C16 | C15 | C20 | N14 | 124.6° | 119.9° |
C16 | C15 | C20 | H151 | 118.3° | 120.0° |
C16 | C15 | N14 | H151 | 119.2° | 120.2° |
C16 | C15 | N14 | N13 | 85.4° | 61.2° |
C16 | C15 | N14 | C09 | 96.6° | 118.9° |
C15 | C16 | H162 | H161 | 119.6° | 120.1° |
C15 | C16 | C17 | H172 | 176.4° | 60.9° |
C15 | C16 | C17 | H171 | 63.8° | 179.2° |
C16 | C15 | C20 | H202 | 177.4° | 62.3° |
C16 | C15 | C20 | H201 | 62.8° | 177.6° |
C19 | C20 | C15 | H202 | 120.1° | 119.9° |
C19 | C20 | C15 | H201 | 120.1° | 119.9° |
C19 | C20 | C15 | N14 | 178.1° | 177.6° |
C19 | C20 | C15 | H151 | 61.0° | 62.3° |
C20 | C19 | H192 | H191 | 119.4° | 119.9° |
C19 | C20 | H202 | H201 | 119.9° | 120.0° |
C20 | C19 | N18 | H181 | 176.7° | 174.2° |
O05 | C06 | N07 | C23 | 179.5° | 179.7° |
O05 | C06 | N07 | C08 | 180.0° | 179.7° |
O05 | C06 | C23 | C22 | 179.7° | 179.7° |
O05 | C06 | C23 | H231 | 0.3° | 0.4° |
C20 | C15 | N14 | H151 | 117.0° | 120.1° |
C20 | C15 | N14 | N13 | 38.4° | 58.5° |
C20 | C15 | N14 | C09 | 139.6° | 121.4° |
C20 | C15 | C16 | H162 | 62.4° | 177.6° |
C20 | C15 | C16 | H161 | 177.9° | 62.3° |
C15 | C20 | C19 | H192 | 64.7° | 179.2° |
C15 | C20 | C19 | H191 | 175.7° | 60.8° |
C15 | C20 | H202 | H201 | 119.8° | 120.2° |
C15 | N14 | N13 | C09 | 178.3° | 179.9° |
C15 | N14 | N13 | N12 | 178.6° | 180.0° |
C15 | N14 | C09 | C08 | 1.3° | 0.2° |
C15 | N14 | C09 | C10 | 178.3° | 179.8° |
N14 | C15 | C16 | H162 | 60.4° | 62.5° |
N14 | C15 | C16 | H161 | 59.4° | 57.6° |
N14 | C15 | C20 | H202 | 58.0° | 57.6° |
N14 | C15 | C20 | H201 | 61.8° | 62.5° |
C06 | N07 | C08 | C09 | 179.5° | 180.0° |
C06 | N07 | C08 | C21 | 0.3° | 0.1° |
N07 | C06 | C23 | C22 | 0.8° | 0.0° |
N07 | C06 | C23 | H231 | 179.2° | 180.0° |
C08 | N07 | C06 | C23 | 0.6° | 0.1° |
N07 | C08 | C09 | N14 | 36.6° | 139.8° |
N07 | C08 | C09 | C21 | 179.1° | 179.9° |
N07 | C08 | C09 | C10 | 143.9° | 40.3° |
N07 | C08 | C21 | C22 | 0.3° | 0.0° |
N07 | C08 | C21 | H211 | 179.6° | 179.9° |
C06 | C23 | C22 | H231 | 180.0° | 180.0° |
C06 | C23 | C22 | C21 | 0.8° | 0.0° |
C06 | C23 | C22 | H221 | 179.2° | 180.0° |
N13 | N14 | C09 | C08 | 179.5° | 179.9° |
N13 | N14 | C09 | C10 | 0.2° | 0.1° |
N14 | N13 | N12 | C10 | 0.4° | 0.2° |
N13 | N14 | C15 | H151 | 155.4° | 178.7° |
C09 | N14 | N13 | N12 | 0.3° | 0.1° |
N14 | C09 | C08 | C10 | 179.6° | 180.0° |
N14 | C09 | C08 | C21 | 142.6° | 40.3° |
N14 | C09 | C10 | N12 | 0.1° | 0.2° |
N14 | C09 | C10 | C11 | 178.6° | 180.0° |
C09 | N14 | C15 | H151 | 22.6° | 1.3° |
N13 | N12 | C10 | C09 | 0.3° | 0.3° |
N13 | N12 | C10 | C11 | 178.9° | 180.0° |
C08 | C09 | C10 | N12 | 179.7° | 179.8° |
C08 | C09 | C10 | C11 | 1.8° | 0.0° |
C09 | C08 | C21 | C22 | 179.5° | 180.0° |
C09 | C08 | C21 | H211 | 0.5° | 0.0° |
C10 | C09 | C08 | C21 | 37.0° | 139.7° |
C09 | C10 | N12 | C11 | 178.7° | 179.7° |
C09 | C10 | C11 | H111 | 178.3° | 84.9° |
C09 | C10 | C11 | H112 | 58.3° | 155.1° |
C09 | C10 | C11 | H113 | 61.7° | 35.1° |
C08 | C21 | C22 | C23 | 0.6° | 0.0° |
C08 | C21 | C22 | H211 | 180.0° | 180.0° |
C08 | C21 | C22 | H221 | 179.4° | 180.0° |
C23 | C22 | C21 | H221 | 180.0° | 180.0° |
C23 | C22 | C21 | H211 | 179.4° | 180.0° |
N12 | C10 | C11 | H111 | 0.0° | 95.4° |
N12 | C10 | C11 | H112 | 120.0° | 24.5° |
N12 | C10 | C11 | H113 | 120.0° | 144.6° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.0° |
C10 | C11 | H112 | H113 | 120.0° | 120.0° |
C21 | C22 | C23 | H231 | 179.2° | 179.9° |
H111 | C11 | H112 | H113 | 120.0° | 120.0° |
H151 | C15 | C16 | H162 | 179.5° | 57.7° |
H151 | C15 | C16 | H161 | 59.8° | 177.8° |
H151 | C15 | C20 | H202 | 59.1° | 177.8° |
H151 | C15 | C20 | H201 | 178.9° | 57.6° |
H162 | C16 | C17 | H172 | 56.2° | 59.1° |
H162 | C16 | C17 | H171 | 176.0° | 60.8° |
H161 | C16 | C17 | H172 | 63.5° | 179.2° |
H161 | C16 | C17 | H171 | 56.3° | 59.3° |
H172 | C17 | N18 | H181 | 63.4° | 65.8° |
H171 | C17 | N18 | H181 | 56.4° | 54.2° |
H192 | C19 | C20 | H202 | 55.4° | 59.3° |
H192 | C19 | C20 | H201 | 175.3° | 60.8° |
H192 | C19 | N18 | H181 | 56.5° | 54.2° |
H191 | C19 | C20 | H202 | 64.3° | 179.2° |
H191 | C19 | C20 | H201 | 55.6° | 59.1° |
H191 | C19 | N18 | H181 | 63.1° | 65.8° |
H211 | C21 | C22 | H221 | 0.6° | 0.1° |
H221 | C22 | C23 | H231 | 0.8° | 0.0° |
H261 | C26 | C27 | H271 | 0.1° | 0.1° |