0BJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	O4	sing	1.45Å	1.47Å
O4	C2	sing	1.35Å	1.38Å
O23	C14	doub	1.22Å	1.23Å
O22	C21	sing	1.36Å	1.37Å
C2	C1	sing	1.48Å	1.40Å
C2	O3	doub	1.21Å	1.25Å
C14	C13	sing	1.48Å	1.41Å
C14	C15	sing	1.47Å	1.41Å
C1	C13	doub	1.41Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C13	C11	sing	1.40Å	1.40Å	Aromatic
C6	C8	doub	1.38Å	1.39Å	Aromatic
C11	O12	sing	1.36Å	1.37Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C8	C10	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.51Å	1.53Å
C21	C15	doub	1.40Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.40Å	1.40Å	Aromatic
C20	C19	doub	1.38Å	1.39Å	Aromatic
C16	O17	sing	1.36Å	1.37Å
C16	C18	doub	1.38Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.38Å	Aromatic
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
O12	H12	sing	0.97Å	0.95Å
O17	H13	sing	0.97Å	0.95Å
O22	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	O4	C2	116.5°	117.0°
O4	C5	H1	109.5°	109.5°
O4	C5	H2	109.5°	109.5°
O4	C5	H3	109.5°	109.4°
O4	C2	C1	114.7°	120.0°
O4	C2	O3	124.5°	120.0°
O23	C14	C13	119.6°	120.1°
O23	C14	C15	118.9°	119.9°
O22	C21	C15	116.8°	120.1°
O22	C21	C20	121.2°	120.1°
C21	O22	H14	109.5°	114.0°
C1	C2	O3	120.7°	120.0°
C2	C1	C13	122.2°	120.2°
C2	C1	C6	118.2°	120.2°
C13	C14	C15	121.4°	120.0°
C14	C13	C1	122.6°	120.3°
C14	C13	C11	118.9°	120.2°
C14	C15	C21	115.4°	120.3°
C14	C15	C16	127.3°	120.3°
C13	C1	C6	119.6°	119.7°
C1	C13	C11	118.5°	119.5°
C1	C6	C8	121.5°	120.1°
C1	C6	H4	119.2°	119.9°
C13	C11	O12	115.9°	120.1°
C13	C11	C10	121.8°	119.8°
C6	C8	C10	119.1°	120.5°
C6	C8	C9	119.7°	119.8°
C8	C6	H4	119.3°	120.0°
O12	C11	C10	122.3°	120.1°
C11	O12	H12	109.5°	113.9°
C11	C10	C8	119.5°	120.4°
C11	C10	H8	120.3°	119.8°
C10	C8	C9	121.1°	119.7°
C8	C10	H8	120.3°	119.9°
C8	C9	H5	109.5°	109.5°
C8	C9	H6	109.5°	109.5°
C8	C9	H7	109.5°	109.5°
C15	C21	C20	122.0°	119.8°
C21	C15	C16	117.3°	119.5°
C21	C20	C19	119.7°	120.3°
C21	C20	H11	120.1°	119.9°
C15	C16	O17	120.3°	120.1°
C15	C16	C18	121.2°	119.7°
C20	C19	C18	119.8°	120.5°
C20	C19	H10	120.1°	119.7°
C19	C20	H11	120.1°	119.9°
O17	C16	C18	118.5°	120.2°
C16	O17	H13	109.5°	114.0°
C16	C18	C19	120.1°	120.3°
C16	C18	H9	120.0°	119.8°
C19	C18	H9	119.9°	119.9°
C18	C19	H10	120.1°	119.8°
H1	C5	H2	109.4°	109.5°
H1	C5	H3	109.5°	109.5°
H2	C5	H3	109.5°	109.5°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.5°	109.4°
H6	C9	H7	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	O4	C2	C1	71.4°	180.0°
C5	O4	C2	O3	105.0°	0.0°
O4	C5	H1	H2	120.0°	120.0°
O4	C5	H1	H3	120.0°	120.0°
O4	C5	H2	H3	120.0°	120.0°
O4	C2	C1	O3	176.5°	180.0°
O4	C2	C1	C13	45.9°	174.9°
O4	C2	C1	C6	133.9°	4.5°
C2	O4	C5	H1	180.0°	60.0°
C2	O4	C5	H2	60.0°	180.0°
C2	O4	C5	H3	60.0°	60.0°
O23	C14	C13	C15	176.2°	179.7°
O23	C14	C13	C1	90.4°	94.7°
O23	C14	C13	C11	89.4°	85.6°
O23	C14	C15	C21	1.6°	174.5°
O23	C14	C15	C16	177.4°	5.7°
O22	C21	C15	C14	0.6°	0.0°
O22	C21	C15	C20	180.0°	179.7°
O22	C21	C15	C16	179.8°	179.8°
O22	C21	C20	C19	179.6°	179.7°
O22	C21	C20	H11	0.4°	0.1°
C2	C1	C13	C14	0.0°	0.3°
C2	C1	C13	C6	179.8°	179.5°
C2	C1	C13	C11	179.7°	180.0°
C2	C1	C6	C8	179.9°	179.5°
C2	C1	C6	H4	0.2°	0.3°
O3	C2	C1	C13	137.6°	5.1°
O3	C2	C1	C6	42.7°	175.5°
C14	C13	C1	C11	179.7°	179.8°
C14	C13	C1	C6	179.8°	179.7°
C14	C13	C11	O12	0.7°	0.1°
C14	C13	C11	C10	179.8°	179.5°
C13	C14	C15	C21	177.8°	5.2°
C13	C14	C15	C16	1.2°	174.6°
C15	C14	C13	C1	93.4°	85.6°
C15	C14	C13	C11	86.8°	94.2°
C14	C15	C21	C16	179.2°	179.8°
C14	C15	C21	C20	179.4°	179.7°
C14	C15	C16	O17	1.0°	0.0°
C14	C15	C16	C18	179.0°	180.0°
C13	C1	C6	C8	0.1°	0.0°
C1	C13	C11	O12	179.5°	179.7°
C1	C13	C11	C10	0.0°	0.8°
C13	C1	C6	H4	179.9°	179.8°
C6	C1	C13	C11	0.1°	0.5°
C1	C6	C8	H4	180.0°	179.8°
C1	C6	C8	C10	0.3°	0.2°
C1	C6	C8	C9	179.9°	179.7°
C13	C11	O12	C10	179.5°	179.5°
C13	C11	C10	C8	0.2°	0.5°
C13	C11	C10	H8	179.8°	179.5°
C13	C11	O12	H12	180.0°	84.5°
C6	C8	C10	C11	0.4°	0.0°
C6	C8	C10	C9	179.8°	180.0°
C6	C8	C9	H5	89.9°	89.9°
C6	C8	C9	H6	150.1°	150.0°
C6	C8	C9	H7	30.1°	30.0°
C6	C8	C10	H8	179.7°	180.0°
O12	C11	C10	C8	179.3°	179.9°
O12	C11	C10	H8	0.7°	0.1°
C11	C10	C8	H8	180.0°	180.0°
C11	C10	C8	C9	179.8°	180.0°
C10	C11	O12	H12	0.5°	95.0°
C10	C8	C6	H4	179.7°	180.0°
C10	C8	C9	H5	89.9°	90.0°
C10	C8	C9	H6	30.1°	30.0°
C10	C8	C9	H7	150.1°	150.0°
C9	C8	C6	H4	0.1°	0.1°
C8	C9	H5	H6	120.0°	120.1°
C8	C9	H5	H7	120.0°	120.0°
C8	C9	H6	H7	120.0°	120.0°
C9	C8	C10	H8	0.1°	0.0°
C15	C21	C20	C19	0.5°	0.6°
C21	C15	C16	O17	179.9°	179.7°
C21	C15	C16	C18	0.0°	0.2°
C15	C21	C20	H11	179.5°	179.8°
C15	C21	O22	H14	1.5°	95.2°
C20	C21	C15	C16	0.3°	0.5°
C21	C20	C19	H11	180.0°	179.7°
C21	C20	C19	C18	0.4°	0.3°
C21	C20	C19	H10	179.6°	179.7°
C20	C21	O22	H14	178.6°	84.5°
C15	C16	O17	C18	179.9°	179.9°
C15	C16	C18	C19	0.1°	0.1°
C15	C16	C18	H9	179.9°	180.0°
C15	C16	O17	H13	180.0°	89.9°
C20	C19	C18	C16	0.2°	0.1°
C20	C19	C18	H10	180.0°	180.0°
C20	C19	C18	H9	179.9°	180.0°
O17	C16	C18	C19	179.9°	179.9°
O17	C16	C18	H9	0.1°	0.1°
C16	C18	C19	H9	180.0°	179.9°
C16	C18	C19	H10	179.9°	179.9°
C18	C16	O17	H13	0.1°	90.0°
C18	C19	C20	H11	179.6°	179.9°
H1	C5	H2	H3	120.0°	120.1°
H5	C9	H6	H7	120.0°	120.0°
H9	C18	C19	H10	0.1°	0.1°
H10	C19	C20	H11	0.4°	0.0°

Release date:	2022-04-20
Definition date:	2021-06-08
Last modified:	2022-04-15
Release status:	REL
Processing site:	PDBJ
Derived from:	7F14