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Summary Geometry Related PDB entries

ISK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
O1	C2	doub	1.21Å	1.24Å
C2	N1	sing	1.35Å	1.34Å
N1	C3	sing	1.46Å	1.44Å
C3	C4	sing	1.51Å	1.53Å
O2	C4	doub	1.21Å	1.23Å
C4	N2	sing	1.35Å	1.34Å
N2	C5	sing	1.47Å	1.47Å
C5	C6	sing	1.47Å	1.63Å
C6	C7	trip	1.17Å	1.47Å
C7	BR1	sing	1.90Å	2.17Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
N1	H7	sing	0.97Å	1.00Å
N2	H8	sing	0.97Å	1.00Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O1	119.3°	120.0°
C1	C2	N1	116.3°	120.0°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.4°	109.4°
O1	C2	N1	124.4°	120.0°
C2	N1	C3	124.7°	120.0°
C2	N1	H7	117.6°	120.0°
N1	C3	C4	120.8°	109.5°
C3	N1	H7	117.7°	120.0°
N1	C3	H9	106.6°	109.4°
N1	C3	H10	106.6°	109.5°
C3	C4	O2	121.5°	120.0°
C3	C4	N2	116.5°	120.0°
C4	C3	H9	106.6°	109.5°
C4	C3	H10	106.5°	109.5°
O2	C4	N2	122.0°	120.0°
C4	N2	C5	123.3°	120.0°
C4	N2	H8	118.3°	120.0°
N2	C5	C6	107.0°	109.5°
N2	C5	H1	110.1°	109.4°
N2	C5	H2	110.1°	109.5°
C5	N2	H8	118.3°	120.0°
C5	C6	C7	162.7°	180.0°
C6	C5	H1	110.1°	109.4°
C6	C5	H2	110.1°	109.5°
C6	C7	BR1	153.0°	180.0°
H1	C5	H2	109.5°	109.5°
H9	C3	H10	109.5°	109.4°
H11	C1	H12	109.5°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O1	N1	178.7°	180.0°
C1	C2	N1	C3	122.0°	180.0°
C1	C2	N1	H7	58.0°	0.0°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
O1	C2	N1	C3	59.3°	0.0°
O1	C2	N1	H7	120.8°	180.0°
O1	C2	C1	H11	0.0°	120.0°
O1	C2	C1	H12	120.0°	0.0°
O1	C2	C1	H13	120.0°	120.0°
C2	N1	C3	H7	180.0°	180.0°
C2	N1	C3	C4	137.6°	180.0°
C2	N1	C3	H9	100.8°	60.0°
C2	N1	C3	H10	16.1°	59.9°
N1	C2	C1	H11	178.8°	60.0°
N1	C2	C1	H12	58.8°	180.0°
N1	C2	C1	H13	61.2°	60.0°
N1	C3	C4	H9	121.6°	120.0°
N1	C3	C4	H10	121.6°	120.1°
N1	C3	C4	O2	59.8°	0.3°
N1	C3	C4	N2	121.0°	180.0°
N1	C3	H9	H10	114.9°	120.0°
C3	C4	O2	N2	179.2°	179.7°
C3	C4	N2	C5	178.4°	180.0°
C4	C3	N1	H7	42.4°	0.0°
C3	C4	N2	H8	1.6°	0.0°
C4	C3	H9	H10	114.8°	120.0°
O2	C4	N2	C5	0.8°	0.3°
O2	C4	N2	H8	179.2°	179.7°
O2	C4	C3	H9	178.6°	120.3°
O2	C4	C3	H10	61.8°	119.8°
C4	N2	C5	H8	180.0°	180.0°
C4	N2	C5	C6	167.7°	180.0°
C4	N2	C5	H1	48.2°	60.0°
C4	N2	C5	H2	72.6°	60.0°
N2	C4	C3	H9	0.7°	60.0°
N2	C4	C3	H10	117.5°	60.0°
N2	C5	C6	H1	119.6°	119.9°
N2	C5	C6	H2	119.6°	120.0°
N2	C5	C6	C7	33.9°	63.3°
N2	C5	H1	H2	121.2°	120.0°
C5	C6	C7	BR1	12.8°	145.1°
C6	C5	H1	H2	121.2°	120.0°
C6	C5	N2	H8	12.3°	0.0°
C7	C6	C5	H1	153.5°	176.7°
C7	C6	C5	H2	85.7°	56.7°
H1	C5	N2	H8	131.9°	119.9°
H2	C5	N2	H8	107.3°	120.0°
H7	N1	C3	H9	79.3°	120.0°
H7	N1	C3	H10	163.9°	120.1°
H11	C1	H12	H13	120.0°	120.0°

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