XI6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C10	sing	1.43Å	1.35Å
O3	C12	sing	1.43Å	1.42Å
O1	C11	sing	1.43Å	1.37Å
C12	C9	sing	1.51Å	1.57Å
C10	C11	sing	1.55Å	1.62Å
C10	C9	sing	1.51Å	1.67Å
C11	C7	sing	1.55Å	1.58Å
C9	C8	doub	1.30Å	1.48Å
C8	C7	sing	1.51Å	1.51Å
C7	N2	sing	1.47Å	1.55Å
C1	C2	doub	1.37Å	1.38Å	Aromatic
C1	C5	sing	1.39Å	1.40Å	Aromatic
C2	N1	sing	1.32Å	1.35Å	Aromatic
N2	C5	sing	1.37Å	1.41Å	Aromatic
N2	C6	sing	1.36Å	1.42Å	Aromatic
C5	C4	doub	1.41Å	1.43Å	Aromatic
N1	C3	doub	1.32Å	1.37Å	Aromatic
C6	N3	doub	1.30Å	1.36Å	Aromatic
C4	C3	sing	1.40Å	1.44Å	Aromatic
C4	N3	sing	1.36Å	1.37Å	Aromatic
C3	N4	sing	1.39Å	1.37Å
C6	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.08Å	1.08Å
O1	H7	sing	0.97Å	0.95Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å
N4	H14	sing	0.97Å	1.00Å
O2	H15	sing	0.97Å	0.95Å
O3	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C10	C11	114.0°	110.4°
O2	C10	C9	117.4°	110.3°
O2	C10	H9	109.4°	110.5°
C10	O2	H15	109.5°	114.0°
O3	C12	C9	115.9°	109.5°
O3	C12	H11	107.8°	109.5°
O3	C12	H12	107.9°	109.5°
C12	O3	H16	109.5°	114.0°
O1	C11	C10	111.1°	111.0°
O1	C11	C7	115.8°	111.1°
C11	O1	H7	109.5°	114.0°
O1	C11	H10	111.5°	110.9°
C12	C9	C10	116.5°	124.4°
C12	C9	C8	111.5°	124.4°
C9	C12	H11	107.8°	109.5°
C9	C12	H12	107.8°	109.5°
C11	C10	C9	103.7°	104.8°
C10	C11	C7	101.3°	101.3°
C11	C10	H9	106.0°	110.3°
C10	C11	H10	108.0°	111.1°
C10	C9	C8	107.7°	111.1°
C9	C10	H9	105.5°	110.5°
C11	C7	C8	114.1°	104.8°
C11	C7	N2	109.4°	110.4°
C11	C7	H2	105.9°	110.4°
C7	C11	H10	108.5°	111.0°
C9	C8	C7	106.7°	111.1°
C9	C8	H3	126.7°	124.5°
C8	C7	N2	113.9°	110.4°
C8	C7	H2	106.7°	110.4°
C7	C8	H3	126.7°	124.4°
C7	N2	C5	130.4°	126.3°
C7	N2	C6	124.5°	126.4°
N2	C7	H2	106.3°	110.4°
C2	C1	C5	116.5°	119.1°
C1	C2	N1	125.6°	121.5°
C2	C1	H5	121.8°	120.4°
C1	C2	H6	117.2°	119.3°
C1	C5	N2	133.1°	135.2°
C1	C5	C4	120.1°	118.7°
C5	C1	H5	121.8°	120.5°
C2	N1	C3	120.2°	122.3°
N1	C2	H6	117.2°	119.2°
C5	N2	C6	105.0°	107.3°
N2	C5	C4	106.8°	106.1°
N2	C6	N3	111.4°	110.0°
N2	C6	H1	124.3°	125.0°
C5	C4	C3	119.6°	118.5°
C5	C4	N3	109.9°	107.0°
N1	C3	C4	117.9°	120.0°
N1	C3	N4	118.5°	120.0°
C6	N3	C4	106.8°	109.6°
N3	C6	H1	124.3°	125.0°
C3	C4	N3	130.4°	134.5°
C4	C3	N4	123.6°	120.0°
C3	N4	H13	109.5°	120.0°
C3	N4	H14	109.5°	120.0°
H11	C12	H12	109.5°	109.5°
H13	N4	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C10	C11	O1	15.6°	23.9°
O2	C10	C9	C12	26.1°	77.6°
O2	C10	C11	C9	128.8°	118.7°
O2	C10	C11	H9	120.3°	122.4°
O2	C10	C9	H9	122.2°	122.4°
O2	C10	C11	C7	107.9°	94.2°
O2	C10	C9	C8	100.1°	102.4°
O2	C10	C11	H10	138.2°	147.9°
O3	C12	C9	H11	120.9°	120.0°
O3	C12	C9	H12	120.9°	120.0°
O3	C12	C9	C10	107.6°	180.0°
O3	C12	C9	C8	16.6°	0.0°
O3	C12	H11	H12	117.1°	120.0°
O1	C11	C10	C7	123.5°	118.1°
O1	C11	C10	H10	122.6°	123.9°
O1	C11	C10	C9	144.4°	142.7°
O1	C11	C7	H10	126.2°	124.0°
O1	C11	C7	C8	130.7°	142.6°
O1	C11	C7	N2	100.4°	98.6°
O1	C11	C7	H2	13.8°	23.7°
O1	C11	C10	H9	104.7°	98.4°
C12	C9	C10	C11	152.7°	163.6°
C12	C9	C10	C8	126.2°	180.0°
C12	C9	C8	C7	149.2°	180.0°
C12	C9	C8	H3	30.8°	0.1°
C12	C9	C10	H9	96.1°	44.8°
C9	C12	H11	H12	117.1°	120.0°
C9	C12	O3	H16	180.0°	180.0°
C11	C10	C9	H9	111.2°	118.8°
C10	C11	C7	H10	113.6°	118.0°
C11	C10	C9	C8	26.6°	16.4°
C10	C11	C7	C8	10.4°	24.5°
C10	C11	C7	N2	139.3°	143.3°
C10	C11	C7	H2	106.5°	94.4°
C10	C11	O1	H7	180.0°	61.5°
C11	C10	O2	H15	180.0°	180.0°
C9	C10	C11	C7	20.9°	24.5°
C10	C9	C8	C7	20.1°	0.0°
C10	C9	C8	H3	159.9°	179.9°
C9	C10	C11	H10	93.1°	93.4°
C10	C9	C12	H11	131.5°	60.0°
C10	C9	C12	H12	13.3°	60.0°
C9	C10	O2	H15	58.5°	64.7°
C11	C7	C8	C9	6.3°	16.4°
C11	C7	C8	N2	126.6°	118.8°
C11	C7	C8	H2	116.5°	118.9°
C11	C7	N2	H2	113.9°	122.3°
C11	C7	N2	C5	124.6°	121.6°
C11	C7	N2	C6	58.8°	58.4°
C11	C7	C8	H3	173.7°	163.5°
C7	C11	O1	H7	65.2°	173.4°
C7	C11	C10	H9	131.7°	143.5°
C9	C8	C7	H3	180.0°	179.9°
C9	C8	C7	N2	120.3°	135.2°
C9	C8	C7	H2	122.8°	102.5°
C8	C9	C10	H9	137.8°	135.2°
C8	C9	C12	H11	104.3°	120.0°
C8	C9	C12	H12	137.6°	120.1°
C8	C7	N2	H2	117.1°	122.3°
C8	C7	N2	C5	106.5°	123.0°
C8	C7	N2	C6	70.2°	56.9°
C8	C7	C11	H10	103.1°	93.5°
C7	N2	C5	C1	0.7°	0.1°
C7	N2	C5	C6	177.1°	180.0°
C7	N2	C5	C4	179.2°	180.0°
C7	N2	C6	N3	178.4°	180.0°
C7	N2	C6	H1	1.6°	0.0°
N2	C7	C8	H3	59.7°	44.7°
N2	C7	C11	H10	25.8°	25.3°
C2	C1	C5	H5	180.0°	180.0°
C1	C2	N1	H6	180.0°	180.0°
C2	C1	C5	N2	178.4°	179.9°
C2	C1	C5	C4	1.8°	0.0°
C1	C2	N1	C3	2.4°	0.0°
C5	C1	C2	N1	2.7°	0.0°
C1	C5	N2	C4	179.9°	179.9°
C1	C5	N2	C6	177.8°	180.0°
C1	C5	C4	C3	0.7°	0.0°
C1	C5	C4	N3	177.4°	179.9°
C5	C1	C2	H6	177.3°	179.9°
C2	N1	C3	C4	1.1°	0.0°
C2	N1	C3	N4	179.1°	180.0°
N1	C2	C1	H5	177.2°	180.0°
C5	N2	C6	N3	1.0°	0.0°
N2	C5	C4	C3	179.4°	180.0°
N2	C5	C4	N3	2.5°	0.0°
C5	N2	C6	H1	179.0°	180.0°
C5	N2	C7	H2	10.6°	0.7°
N2	C5	C1	H5	1.7°	0.0°
C6	N2	C5	C4	2.0°	0.0°
N2	C6	N3	H1	180.0°	180.0°
N2	C6	N3	C4	0.5°	0.0°
C6	N2	C7	H2	172.7°	179.3°
C5	C4	C3	N1	0.3°	0.0°
C5	C4	N3	C6	1.9°	0.0°
C5	C4	C3	N3	177.6°	180.0°
C5	C4	C3	N4	179.9°	180.0°
C4	C5	C1	H5	178.2°	179.9°
N1	C3	C4	N4	179.8°	180.0°
N1	C3	C4	N3	177.4°	179.9°
C3	N1	C2	H6	177.6°	179.9°
N1	C3	N4	H13	0.0°	0.0°
N1	C3	N4	H14	120.0°	179.9°
C6	N3	C4	C3	179.7°	180.0°
C4	C3	N4	H13	179.8°	180.0°
C4	C3	N4	H14	59.8°	0.1°
N3	C4	C3	N4	2.5°	0.1°
C4	N3	C6	H1	179.5°	180.0°
C3	N4	H13	H14	120.0°	179.9°
H2	C7	C8	H3	57.2°	77.6°
H2	C7	C11	H10	139.9°	147.6°
H5	C1	C2	H6	2.8°	0.1°
H7	O1	C11	H10	59.5°	62.5°
H9	C10	C11	H10	17.8°	25.5°
H9	C10	O2	H15	61.6°	57.7°
H11	C12	O3	H16	59.1°	60.0°
H12	C12	O3	H16	59.0°	59.9°

Release date:	2024-11-06
Definition date:	2023-11-06
Last modified:	2024-11-01
Release status:	REL
Processing site:	PDBJ
Derived from:	8WZ6