XQ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C12	doub	1.21Å	1.32Å
C11	C12	sing	1.51Å	1.51Å
C11	C10	sing	1.51Å	1.49Å
C12	O2	sing	1.34Å	1.20Å
C10	C13	doub	1.34Å	1.34Å	Aromatic
C10	C9	sing	1.47Å	1.44Å	Aromatic
C13	O3	sing	1.34Å	1.38Å	Aromatic
C8	C9	doub	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.37Å	1.39Å	Aromatic
C9	C14	sing	1.41Å	1.38Å	Aromatic
O3	C14	sing	1.35Å	1.37Å	Aromatic
C7	C6	doub	1.40Å	1.41Å	Aromatic
C14	C15	doub	1.39Å	1.38Å	Aromatic
C6	C15	sing	1.39Å	1.40Å	Aromatic
C6	C5	sing	1.48Å	1.48Å
C	O	sing	1.43Å	1.44Å
C16	C5	doub	1.39Å	1.40Å	Aromatic
C16	C1	sing	1.39Å	1.38Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
O	C1	sing	1.36Å	1.38Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å
O2	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C12	C11	114.3°	120.0°
O1	C12	O2	124.5°	120.0°
C12	C11	C10	112.6°	109.5°
C11	C12	O2	121.1°	120.0°
C12	C11	H9	108.7°	109.5°
C12	C11	H10	108.7°	109.5°
C11	C10	C13	127.3°	126.9°
C11	C10	C9	127.4°	126.9°
C10	C11	H9	108.7°	109.5°
C10	C11	H10	108.7°	109.4°
C12	O2	H14	109.5°	117.0°
C13	C10	C9	105.3°	106.2°
C10	C13	O3	112.9°	110.2°
C10	C13	H11	123.5°	124.9°
C10	C9	C8	135.8°	134.2°
C10	C9	C14	106.3°	105.5°
C13	O3	C14	105.3°	110.9°
O3	C13	H11	123.5°	124.9°
C9	C8	C7	119.4°	119.9°
C8	C9	C14	117.9°	120.3°
C9	C8	H4	120.3°	120.1°
C8	C7	C6	121.7°	120.3°
C8	C7	H3	119.1°	119.9°
C7	C8	H4	120.3°	120.1°
C9	C14	O3	110.2°	107.3°
C9	C14	C15	123.9°	119.3°
O3	C14	C15	125.8°	133.4°
C7	C6	C15	118.8°	120.4°
C7	C6	C5	121.4°	119.8°
C6	C7	H3	119.2°	119.8°
C14	C15	C6	118.2°	119.7°
C14	C15	H12	120.9°	120.1°
C15	C6	C5	119.9°	119.8°
C6	C15	H12	120.9°	120.1°
C6	C5	C16	120.1°	120.1°
C6	C5	C4	121.0°	120.1°
C	O	C1	117.9°	117.0°
O	C	H6	109.5°	109.4°
O	C	H7	109.5°	109.5°
O	C	H8	109.5°	109.4°
C5	C16	C1	120.2°	119.8°
C16	C5	C4	118.9°	119.8°
C5	C16	H13	119.9°	120.1°
C16	C1	O	118.6°	120.0°
C16	C1	C2	120.8°	120.0°
C1	C16	H13	119.9°	120.1°
C5	C4	C3	120.7°	120.0°
C5	C4	H1	119.6°	120.0°
O	C1	C2	120.5°	120.0°
C1	C2	C3	119.2°	120.2°
C1	C2	H5	120.4°	119.9°
C4	C3	C2	120.3°	120.2°
C3	C4	H1	119.6°	120.0°
C4	C3	H2	119.9°	119.9°
C2	C3	H2	119.9°	119.9°
C3	C2	H5	120.4°	119.9°
H6	C	H7	109.5°	109.6°
H6	C	H8	109.5°	109.4°
H7	C	H8	109.4°	109.5°
H9	C11	H10	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C12	C11	O2	176.4°	180.0°
O1	C12	C11	C10	108.2°	0.0°
O1	C12	C11	H9	12.3°	120.0°
O1	C12	C11	H10	131.3°	120.0°
O1	C12	O2	H14	0.0°	0.1°
C12	C11	C10	H9	120.5°	120.0°
C12	C11	C10	H10	120.5°	120.0°
C12	C11	C10	C13	123.2°	95.0°
C12	C11	C10	C9	56.1°	85.0°
C12	C11	H9	H10	118.6°	120.0°
C11	C12	O2	H14	176.0°	180.0°
C10	C11	C12	O2	68.2°	180.0°
C11	C10	C13	C9	179.4°	180.0°
C11	C10	C13	O3	179.0°	180.0°
C11	C10	C9	C8	2.5°	0.1°
C11	C10	C9	C14	178.9°	179.6°
C10	C11	H9	H10	118.6°	120.0°
C11	C10	C13	H11	1.0°	0.1°
O2	C12	C11	H9	171.3°	60.0°
O2	C12	C11	H10	52.3°	60.1°
C10	C13	O3	H11	180.0°	179.9°
C13	C10	C9	C8	178.1°	180.0°
C13	C10	C9	C14	0.4°	0.5°
C10	C13	O3	C14	0.2°	0.5°
C13	C10	C11	H9	116.3°	25.1°
C13	C10	C11	H10	2.7°	145.1°
C9	C10	C13	O3	0.4°	0.0°
C10	C9	C8	C14	178.4°	179.4°
C10	C9	C8	C7	178.2°	179.9°
C10	C9	C14	O3	0.3°	0.8°
C10	C9	C14	C15	178.4°	179.6°
C10	C9	C8	H4	1.8°	0.1°
C9	C10	C11	H9	64.4°	155.0°
C9	C10	C11	H10	176.6°	35.0°
C9	C10	C13	H11	179.6°	180.0°
C13	O3	C14	C9	0.1°	0.8°
C13	O3	C14	C15	178.1°	179.4°
C9	C8	C7	H4	180.0°	180.0°
C8	C9	C14	O3	178.5°	179.7°
C9	C8	C7	C6	0.2°	0.0°
C8	C9	C14	C15	0.5°	0.8°
C9	C8	C7	H3	179.8°	179.7°
C7	C8	C9	C14	0.2°	0.5°
C8	C7	C6	H3	180.0°	179.6°
C8	C7	C6	C15	0.4°	0.3°
C8	C7	C6	C5	179.0°	179.7°
C9	C14	O3	C15	178.0°	178.7°
C9	C14	C15	C6	0.3°	0.5°
C14	C9	C8	H4	179.7°	179.5°
C9	C14	C15	H12	179.8°	179.5°
O3	C14	C15	C6	178.0°	179.1°
C14	O3	C13	H11	179.8°	179.5°
O3	C14	C15	H12	2.0°	0.9°
C7	C6	C15	C14	0.2°	0.0°
C7	C6	C15	C5	179.4°	180.0°
C7	C6	C5	C16	42.9°	0.0°
C7	C6	C5	C4	138.8°	180.0°
C6	C7	C8	H4	179.8°	180.0°
C7	C6	C15	H12	179.8°	180.0°
C14	C15	C6	H12	180.0°	180.0°
C14	C15	C6	C5	179.2°	180.0°
C15	C6	C5	C16	136.4°	179.9°
C15	C6	C5	C4	41.8°	0.0°
C15	C6	C7	H3	179.6°	179.9°
C6	C5	C16	C4	178.3°	180.0°
C6	C5	C16	C1	176.9°	179.4°
C6	C5	C4	C3	176.1°	180.0°
C6	C5	C4	H1	3.9°	0.3°
C5	C6	C7	H3	1.1°	0.1°
C5	C6	C15	H12	0.9°	0.0°
C6	C5	C16	H13	3.1°	0.1°
C	O	C1	C16	4.8°	179.5°
C	O	C1	C2	171.3°	0.0°
O	C	H6	H7	120.0°	120.1°
O	C	H6	H8	120.0°	119.9°
O	C	H7	H8	120.0°	120.0°
C5	C16	C1	H13	180.0°	179.6°
C5	C16	C1	O	175.5°	179.7°
C5	C16	C1	C2	0.6°	0.8°
C16	C5	C4	C3	2.2°	0.0°
C16	C5	C4	H1	177.8°	179.8°
C1	C16	C5	C4	1.4°	0.5°
C16	C1	O	C2	176.0°	179.5°
C16	C1	C2	C3	1.8°	0.5°
C16	C1	C2	H5	178.2°	179.9°
C5	C4	C3	H1	180.0°	179.8°
C5	C4	C3	C2	1.0°	0.2°
C5	C4	C3	H2	179.0°	179.8°
C4	C5	C16	H13	178.6°	179.9°
O	C1	C2	C3	174.2°	180.0°
O	C1	C2	H5	5.8°	0.6°
C1	O	C	H6	180.0°	60.1°
C1	O	C	H7	60.0°	60.0°
C1	O	C	H8	60.0°	180.0°
O	C1	C16	H13	4.5°	0.2°
C1	C2	C3	C4	1.0°	0.0°
C1	C2	C3	H5	180.0°	179.4°
C1	C2	C3	H2	179.0°	179.9°
C2	C1	C16	H13	179.4°	179.7°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	H5	179.0°	179.4°
C2	C3	C4	H1	179.0°	180.0°
H1	C4	C3	H2	1.0°	0.1°
H2	C3	C2	H5	1.0°	0.5°
H3	C7	C8	H4	0.2°	0.4°
H6	C	H7	H8	120.0°	120.0°

Release date:	2021-08-11
Definition date:	2020-12-29
Last modified:	2021-08-06
Release status:	REL
Processing site:	RCSB
Derived from:	7L7C