Tσ(s)max
Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra Sa Ra
Isotopomer CW CW CCW CCW CW CW CW CW CCW
HD HD HD HD HD HD HD
C1-N7 {1.25969, 6.20430, 1.17453} {1.25969, 6.20430, 1.17453} {1.46775, 6.66070, 0.98733} {1.46775, 6.66070, 0.98733} {1.25965, 6.20425, 1.17653} {1.25965, 6.20425, 1.17653} {1.25965, 6.20425, 1.17653} {1.25965, 6.20425, 1.17653} {1.46784, 6.66056, 0.98735}
C1-H3 {—, —, —} {—, —, —} {—, —, —} {—, —, —} {5.36658, 4.61228, 1.11240} {5.36658, 4.61228, 1.11240} {5.36658, 4.61228, 1.11240} {5.36658, 4.61228, 1.11240} {6.31493, 4.48255, 1.58443}
C1-D3 {5.36654, 4.61234, 1.11207} {5.36654, 4.61234, 1.11207} {6.31495, 4.49247, 1.58430} {6.31495, 4.49247, 1.58430} {—, —, —} {—, —, —} {—, —, —} {—, —, —} {—, —, —}
C1-H10 {5.98267, 4.21167, 1.47115} {5.98267, 4.21167, 1.47115} {5.65679, 5.06483, 1.31864} {5.65679, 5.06483, 1.31864} {—, —, —} {—, —, —} {—, —, —} {—, —, —} {—,—, —}
C1-D10 {—, —, —} {—, —, —} {—, —, —} {—, —, —} {5.98258, 4.21165, 1.47086} {5.98258, 4.21165, 1.47086} {5.98258, 4.21165, 1.47086} {5.98258, 4.21165, 1.47086} {5.65675, 5.06488, 1.31863}
C2-O5 {2.82360, 3.94348, 2.87514} {2.82360, 3.94348, 2.87514} {3.32765, 4.37802, 3.93280} {3.32765, 4.37802, 3.93280} {2.82333, 3.94361, 2.87495} {2.82333, 3.94361, 2.87495} {2.82333, 3.94361, 2.87495} {2.82333, 3.94361, 2.87495} {3.32759, 4.37821, 3.93148}
O5-H6 {25.61721, 1.11027,6.38973} {25.61721, 1.11027,6.38973} {28.60879, 1.67954,8.25715} {28.60879, 1.67954,8.25715} {25.61738, 1.10925,6.38971} {25.61738, 1.10925,6.38971} {25.61738, 1.10925,6.38971} {25.61738, 1.10925,6.38971} {28.60883, 1.67965,8.25713}
HT HT HT HT HT HT HT HT
C1-N7 {1.34308, 6.22003, 1.20499} {1.34308, 6.22003, 1.20499} {1.31574, 6.81512, 0.97125} {1.31574, 6.81512, 0.97125} {1.38459, 6.17378, 1.12404} {1.38459, 6.17378, 1.12404} {1.38459, 6.17378, 1.12404} {1.38459, 6.17378, 1.12404} {1.26306, 6.86274, 1.08107}
C1-H3 {—, —, —} {—, —, —} {—, —, —} {—, —, —} {5.31281, 4.75163, 1.07927} {5.31281, 4.75163, 1.07927} {5.31281, 4.75163, 1.07927} {5.31281, 4.75163, 1.07927} {6.42394, 4.83984, 1.59242}
C1-T3 {5.34733, 4.68833, 1.17787} {5.34733, 4.68833, 1.17787} {6.47606, 4.81406, 1.47222} {6.47606, 4.81406, 1.47222} {—, —, —} {—, —, —} {—, —, —} {—, —, —} {—, —, —}
C1-H10 {5.86356, 4.46846, 1.42940} {5.86356, 4.46846, 1.42940} {5.87796, 5.10046, 1.19824} {5.87796, 5.10046, 1.19824} {—, —, —} {—, —, —} {—, —, —} {—, —, —} {—, —, —}
C1-T10 {—, —, —} {—, —, —} {—, —, —} {—, —, —} {5.91646, 4.45681, 1.31813} {5.91646, 4.45681, 1.31813} {5.91646, 4.45681, 1.31813} {5.91646, 4.45681, 1.31813} {5.91642, 5.04547, 1.30523}
C2-O5 {2.12201, 4.47510, 2.14513} {2.12201, 4.47510, 2.14513} {2.48854, 4.85582, 2.75258} {2.48854, 4.85582, 2.75258} {2.09898, 4.54420, 2.19412} {2.09898, 4.54420, 2.19412} {2.09898, 4.54420, 2.19412} {2.09898, 4.54420, 2.19412} {2.51075, 4.78969, 2.78793}
O5-H6 {25.42079, 0.86864,4.96079} {25.42079, 0.86864,4.96079} {27.74975, 1.22755,6.00838} {27.74975, 1.22755,6.00838} {25.67682, 0.84830,5.17380} {25.67682, 0.84830,5.17380} {25.67682, 0.84830,5.17380} {25.67682, 0.84830,5.17380} {27.51096, 1.23414,6.17940}
HH HH CW CW CW CW CCW CCW CCW CCW
C1-N7 {3.26019, 1.60696, 0.54036} {3.26019, 1.60696, 0.54036} {3.26019, 1.60696, 0.54036} {3.44982, 1.27642, 0.71997} {3.44982, 1.27642, 0.71997} {3.44982, 1.27642, 0.71997} {3.44982, 1.27642, 0.71997} {3.44982, 1.27642, 0.71997} {3.44982, 1.27642, 0.71997}
C1-H3 {3.33726, 3.75752, 0.35676} {3.33726, 3.75752, 0.35676} {3.33726, 3.75752, 0.35676} {3.79503, 4.68194, 0.71777} {3.79503, 4.68194, 0.71777} {3.79503, 4.68194, 0.71777} {3.79503, 4.68194, 0.71777} {3.79503, 4.68194, 0.71777} {3.79503, 4.68194, 0.71777}
C1-H10 {3.90399, 4.38773, 0.55697} {3.90399, 4.38773, 0.55697} {3.90399, 4.38773, 0.55697} {4.47024, 4.33847, 0.39951} {4.47024, 4.33847, 0.39951} {4.47024, 4.33847, 0.39951} {4.47024, 4.33847, 0.39951} {4.47024, 4.33847, 0.39951} {4.47024, 4.33847, 0.39951}
C2-O5 {2.82335, 3.94348, 2.87501} {2.82335, 3.94348, 2.87501} {2.82335, 3.94348, 2.87501} {3.32762, 4.37806, 3.93266} {3.32762, 4.37806, 3.93266} {3.32762, 4.37806, 3.93266} {3.32762, 4.37806, 3.93266} {3.32762, 4.37806, 3.93266} {3.32762, 4.37806, 3.93266}
O5-H6 {25.61750, 1.10918, 6.38972} {25.61750, 1.10918, 6.38972} {25.61750, 1.10918, 6.38972} {28.60857, 1.67940, 8.25731} {28.60857, 1.67940, 8.25731} {28.60857, 1.67940, 8.25731} {28.60857, 1.67940, 8.25731} {28.60857, 1.67940, 8.25731} {28.60857, 1.67940, 8.25731}