LVE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O8	C1	sing	1.36Å	1.44Å
O11	N9	sing	1.22Å	1.22Å
O7	C21	sing	1.43Å	1.40Å
O7	C2	sing	1.36Å	1.42Å
C1	C2	doub	1.39Å	1.33Å	Aromatic
C1	C6	sing	1.39Å	1.32Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
N9	C6	sing	1.48Å	1.45Å
N9	O10	doub	1.22Å	1.41Å
C6	C5	doub	1.38Å	1.41Å	Aromatic
C3	C4	doub	1.40Å	1.33Å	Aromatic
C5	C4	sing	1.40Å	1.34Å	Aromatic
C4	C12	sing	1.47Å	1.51Å
C12	O13	doub	1.22Å	1.23Å
C12	C14	sing	1.48Å	1.56Å
C19	C14	doub	1.40Å	1.34Å	Aromatic
C19	C18	sing	1.38Å	1.30Å	Aromatic
C14	C15	sing	1.40Å	1.37Å	Aromatic
C18	C17	doub	1.38Å	1.33Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C17	C20	sing	1.51Å	1.63Å
O8	H1	sing	0.97Å	0.95Å
C15	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C21	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
C20	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O8	C1	C2	116.6°	119.9°
O8	C1	C6	123.8°	119.9°
C1	O8	H1	109.5°	114.0°
O11	N9	C6	122.1°	120.0°
O11	N9	O10	117.2°	120.0°
C21	O7	C2	111.4°	117.0°
O7	C21	H5	109.5°	109.5°
O7	C21	H6	109.5°	109.5°
O7	C21	H7	109.4°	109.5°
O7	C2	C1	117.9°	120.0°
O7	C2	C3	120.2°	120.0°
C2	C1	C6	119.6°	120.2°
C1	C2	C3	121.9°	120.0°
C1	C6	N9	122.8°	119.9°
C1	C6	C5	119.3°	120.2°
C2	C3	C4	119.0°	119.8°
C2	C3	H4	120.5°	120.1°
C6	N9	O10	120.5°	120.0°
N9	C6	C5	117.9°	119.9°
C6	C5	C4	120.1°	120.0°
C6	C5	H8	120.0°	120.0°
C3	C4	C5	120.1°	119.8°
C3	C4	C12	116.1°	120.1°
C4	C3	H4	120.5°	120.1°
C5	C4	C12	123.8°	120.1°
C4	C5	H8	120.0°	120.0°
C4	C12	O13	116.4°	120.0°
C4	C12	C14	120.5°	120.0°
O13	C12	C14	123.0°	120.0°
C12	C14	C19	117.8°	120.1°
C12	C14	C15	123.1°	120.2°
C14	C19	C18	119.8°	119.8°
C19	C14	C15	118.7°	119.7°
C14	C19	H9	120.1°	120.2°
C19	C18	C17	125.2°	120.2°
C18	C19	H9	120.1°	120.0°
C19	C18	H10	117.4°	119.9°
C14	C15	C16	121.0°	119.8°
C14	C15	H2	119.5°	120.0°
C18	C17	C16	117.8°	120.3°
C18	C17	C20	118.1°	119.8°
C17	C18	H10	117.4°	119.9°
C15	C16	C17	117.2°	120.2°
C16	C15	H2	119.5°	120.1°
C15	C16	H3	121.4°	119.9°
C16	C17	C20	124.0°	119.9°
C17	C16	H3	121.4°	119.9°
C17	C20	H11	109.5°	109.4°
C17	C20	H12	109.4°	109.5°
C17	C20	H13	109.5°	109.5°
H5	C21	H6	109.5°	109.5°
H5	C21	H7	109.4°	109.5°
H6	C21	H7	109.5°	109.4°
H11	C20	H12	109.4°	109.4°
H11	C20	H13	109.4°	109.5°
H12	C20	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O8	C1	C2	O7	1.8°	0.3°
O8	C1	C2	C6	177.9°	180.0°
O8	C1	C2	C3	179.8°	180.0°
O8	C1	C6	N9	0.3°	0.3°
O8	C1	C6	C5	179.4°	179.5°
O11	N9	C6	C1	18.0°	0.8°
O11	N9	C6	O10	174.7°	180.0°
O11	N9	C6	C5	162.9°	180.0°
C21	O7	C2	C1	147.3°	179.7°
C21	O7	C2	C3	31.2°	0.1°
O7	C21	H5	H6	120.0°	120.0°
O7	C21	H5	H7	120.0°	120.0°
O7	C21	H6	H7	120.0°	120.0°
O7	C2	C1	C3	178.4°	179.7°
O7	C2	C1	C6	179.8°	179.7°
O7	C2	C3	C4	179.1°	179.9°
O7	C2	C3	H4	1.0°	0.0°
C2	O7	C21	H5	180.0°	59.9°
C2	O7	C21	H6	60.0°	60.1°
C2	O7	C21	H7	60.0°	180.0°
C2	C1	C6	N9	177.5°	179.7°
C2	C1	C6	C5	1.6°	0.5°
C1	C2	C3	C4	0.7°	0.3°
C2	C1	O8	H1	175.5°	90.0°
C1	C2	C3	H4	179.3°	179.6°
C6	C1	C2	C3	1.8°	0.0°
C1	C6	N9	C5	179.2°	179.2°
C1	C6	N9	O10	156.8°	179.2°
C1	C6	C5	C4	0.4°	0.8°
C6	C1	O8	H1	6.7°	90.0°
C1	C6	C5	H8	179.6°	180.0°
C2	C3	C4	H4	180.0°	179.9°
C2	C3	C4	C5	0.6°	0.1°
C2	C3	C4	C12	179.0°	180.0°
N9	C6	C5	C4	178.8°	180.0°
N9	C6	C5	H8	1.2°	0.8°
O10	N9	C6	C5	22.4°	0.0°
C6	C5	C4	C3	0.8°	0.6°
C6	C5	C4	H8	180.0°	179.1°
C6	C5	C4	C12	179.1°	179.4°
C3	C4	C5	C12	178.3°	180.0°
C3	C4	C12	O13	10.7°	34.0°
C3	C4	C12	C14	166.2°	146.1°
C3	C4	C5	H8	179.2°	179.7°
C5	C4	C12	O13	170.9°	146.1°
C5	C4	C12	C14	12.1°	33.9°
C5	C4	C3	H4	179.4°	180.0°
C4	C12	O13	C14	176.9°	180.0°
C4	C12	C14	C19	53.4°	7.8°
C4	C12	C14	C15	133.7°	172.5°
C12	C4	C3	H4	0.9°	0.1°
C12	C4	C5	H8	0.9°	0.3°
O13	C12	C14	C19	123.4°	172.2°
O13	C12	C14	C15	49.6°	7.5°
C12	C14	C19	C15	173.3°	179.7°
C12	C14	C19	C18	177.8°	180.0°
C12	C14	C15	C16	177.3°	180.0°
C12	C14	C15	H2	2.7°	0.1°
C12	C14	C19	H9	2.2°	0.0°
C14	C19	C18	H9	180.0°	179.9°
C14	C19	C18	C17	1.1°	0.0°
C19	C14	C15	C16	4.4°	0.3°
C19	C14	C15	H2	175.6°	179.8°
C14	C19	C18	H10	178.9°	180.0°
C18	C19	C14	C15	4.6°	0.3°
C19	C18	C17	H10	180.0°	180.0°
C19	C18	C17	C16	2.5°	0.3°
C19	C18	C17	C20	179.7°	180.0°
C14	C15	C16	H2	180.0°	179.9°
C14	C15	C16	C17	0.9°	0.1°
C14	C15	C16	H3	179.2°	180.0°
C15	C14	C19	H9	175.4°	179.7°
C18	C17	C16	C15	2.5°	0.2°
C18	C17	C16	C20	177.0°	179.7°
C18	C17	C16	H3	177.5°	179.7°
C17	C18	C19	H9	178.9°	180.0°
C18	C17	C20	H11	88.7°	90.1°
C18	C17	C20	H12	151.3°	150.0°
C18	C17	C20	H13	31.3°	30.0°
C15	C16	C17	H3	180.0°	179.9°
C15	C16	C17	C20	179.5°	179.9°
C17	C16	C15	H2	179.1°	180.0°
C16	C17	C18	H10	177.5°	179.7°
C16	C17	C20	H11	88.3°	90.2°
C16	C17	C20	H12	31.7°	29.7°
C16	C17	C20	H13	151.7°	149.7°
C20	C17	C16	H3	0.5°	0.0°
C20	C17	C18	H10	0.3°	0.0°
C17	C20	H11	H12	120.0°	120.0°
C17	C20	H11	H13	120.0°	120.0°
C17	C20	H12	H13	120.0°	120.0°
H2	C15	C16	H3	0.9°	0.1°
H5	C21	H6	H7	120.0°	120.0°
H9	C19	C18	H10	1.1°	0.0°
H11	C20	H12	H13	120.0°	120.0°

Release date:	2020-08-05
Definition date:	2019-09-14
Last modified:	2020-07-31
Release status:	REL
Processing site:	EBI
Derived from:	6SUH