0ER

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.51Å	1.53Å
O7	C6	sing	1.36Å	1.37Å
O3	C2	doub	1.22Å	1.23Å
C8	C6	doub	1.39Å	1.39Å	Aromatic
C8	C10	sing	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.40Å	1.39Å	Aromatic
C2	C1	sing	1.47Å	1.40Å
C2	O4	sing	1.35Å	1.36Å
C1	C13	doub	1.41Å	1.41Å	Aromatic
C10	C11	doub	1.39Å	1.38Å	Aromatic
C5	O4	sing	1.45Å	1.44Å
C11	C13	sing	1.40Å	1.39Å	Aromatic
C11	O12	sing	1.36Å	1.37Å
C13	C14	sing	1.47Å	1.41Å
O23	C14	doub	1.22Å	1.24Å
C14	C15	sing	1.47Å	1.40Å
O22	C21	sing	1.36Å	1.36Å
C15	C21	doub	1.40Å	1.40Å	Aromatic
C15	C16	sing	1.40Å	1.40Å	Aromatic
O17	C16	sing	1.36Å	1.36Å
C21	C20	sing	1.39Å	1.40Å	Aromatic
C16	C18	doub	1.38Å	1.39Å	Aromatic
C20	C19	doub	1.38Å	1.38Å	Aromatic
C18	C19	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
C9	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
C18	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
O12	H11	sing	0.97Å	0.95Å
O17	H12	sing	0.97Å	0.95Å
O22	H13	sing	0.97Å	0.95Å
O7	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C6	123.1°	119.8°
C9	C8	C10	119.3°	119.8°
C8	C9	H4	109.5°	109.5°
C8	C9	H5	109.5°	109.5°
C8	C9	H6	109.4°	109.5°
O7	C6	C8	118.4°	120.0°
O7	C6	C1	118.4°	120.0°
C6	O7	H14	109.5°	114.0°
O3	C2	C1	120.1°	120.0°
O3	C2	O4	122.9°	120.0°
C6	C8	C10	117.6°	120.5°
C8	C6	C1	123.2°	120.0°
C8	C10	C11	120.4°	120.5°
C8	C10	H7	119.8°	119.7°
C6	C1	C2	117.2°	120.2°
C6	C1	C13	118.4°	119.6°
C1	C2	O4	116.7°	120.0°
C2	C1	C13	124.3°	120.2°
C2	O4	C5	111.0°	117.0°
C1	C13	C11	117.8°	119.5°
C1	C13	C14	125.2°	120.2°
C10	C11	C13	122.5°	120.0°
C10	C11	O12	121.1°	120.0°
C11	C10	H7	119.8°	119.8°
O4	C5	H1	109.5°	109.4°
O4	C5	H2	109.5°	109.5°
O4	C5	H3	109.5°	109.5°
C13	C11	O12	116.3°	120.0°
C11	C13	C14	116.7°	120.3°
C11	O12	H11	109.5°	114.0°
C13	C14	O23	117.0°	120.0°
C13	C14	C15	124.1°	120.0°
O23	C14	C15	119.0°	120.0°
C14	C15	C21	126.0°	120.2°
C14	C15	C16	116.3°	120.2°
O22	C21	C15	119.1°	120.2°
O22	C21	C20	121.0°	120.1°
C21	O22	H13	109.5°	114.0°
C21	C15	C16	117.6°	119.5°
C15	C21	C20	119.9°	119.7°
C15	C16	O17	117.3°	120.1°
C15	C16	C18	122.6°	119.8°
O17	C16	C18	120.1°	120.1°
C16	O17	H12	109.5°	114.0°
C21	C20	C19	121.1°	120.2°
C21	C20	H10	119.5°	119.9°
C16	C18	C19	118.6°	120.2°
C16	C18	H8	120.7°	119.9°
C20	C19	C18	120.2°	120.5°
C20	C19	H9	119.9°	119.8°
C19	C20	H10	119.5°	119.9°
C19	C18	H8	120.7°	119.9°
C18	C19	H9	119.9°	119.7°
H1	C5	H2	109.5°	109.5°
H1	C5	H3	109.5°	109.5°
H2	C5	H3	109.4°	109.4°
H4	C9	H5	109.5°	109.4°
H4	C9	H6	109.5°	109.5°
H5	C9	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C6	O7	0.3°	0.3°
C9	C8	C6	C10	179.6°	180.0°
C9	C8	C6	C1	179.6°	180.0°
C9	C8	C10	C11	179.9°	180.0°
C8	C9	H4	H5	120.0°	120.0°
C8	C9	H4	H6	120.0°	120.1°
C8	C9	H5	H6	120.0°	120.0°
C9	C8	C10	H7	0.1°	0.1°
O7	C6	C8	C1	179.3°	179.7°
O7	C6	C8	C10	179.9°	179.8°
O7	C6	C1	C2	1.4°	0.2°
O7	C6	C1	C13	178.8°	179.8°
O3	C2	C1	C6	3.4°	90.0°
O3	C2	C1	O4	173.6°	180.0°
O3	C2	C1	C13	179.4°	90.0°
O3	C2	O4	C5	16.6°	0.0°
C8	C6	C1	C2	179.3°	180.0°
C8	C6	C1	C13	1.9°	0.0°
C6	C8	C10	C11	0.5°	0.1°
C6	C8	C9	H4	89.8°	90.0°
C6	C8	C9	H5	150.2°	150.0°
C6	C8	C9	H6	30.2°	30.0°
C6	C8	C10	H7	179.5°	180.0°
C8	C6	O7	H14	179.1°	89.7°
C10	C8	C6	C1	0.8°	0.0°
C8	C10	C11	H7	180.0°	179.9°
C8	C10	C11	C13	1.4°	0.1°
C8	C10	C11	O12	179.7°	180.0°
C10	C8	C9	H4	89.8°	90.0°
C10	C8	C9	H5	30.2°	30.0°
C10	C8	C9	H6	150.2°	150.0°
C6	C1	C2	C13	177.2°	180.0°
C6	C1	C2	O4	170.2°	90.0°
C6	C1	C13	C11	2.6°	0.1°
C6	C1	C13	C14	176.4°	180.0°
C1	C6	O7	H14	0.2°	90.0°
C1	C2	O4	C5	170.0°	180.0°
C2	C1	C13	C11	179.8°	179.9°
C2	C1	C13	C14	6.4°	0.0°
O4	C2	C1	C13	7.0°	90.0°
C2	O4	C5	H1	180.0°	180.0°
C2	O4	C5	H2	60.0°	60.0°
C2	O4	C5	H3	60.0°	60.0°
C1	C13	C11	C10	2.4°	0.1°
C1	C13	C11	C14	174.3°	179.9°
C1	C13	C11	O12	178.6°	180.0°
C1	C13	C14	O23	82.5°	85.5°
C1	C13	C14	C15	99.3°	94.9°
C10	C11	C13	O12	178.9°	179.9°
C10	C11	C13	C14	176.8°	180.0°
C10	C11	O12	H11	180.0°	85.0°
O4	C5	H1	H2	120.0°	120.0°
O4	C5	H1	H3	120.0°	120.0°
O4	C5	H2	H3	120.0°	120.0°
C11	C13	C14	O23	91.4°	94.5°
C11	C13	C14	C15	86.9°	85.2°
C13	C11	C10	H7	178.6°	180.0°
C13	C11	O12	H11	1.0°	94.9°
O12	C11	C13	C14	4.3°	0.1°
O12	C11	C10	H7	0.3°	0.1°
C13	C14	O23	C15	178.3°	179.7°
C13	C14	C15	C21	15.7°	173.9°
C13	C14	C15	C16	164.5°	5.7°
O23	C14	C15	C21	166.1°	5.7°
O23	C14	C15	C16	13.7°	174.6°
C14	C15	C21	O22	0.1°	0.1°
C14	C15	C21	C16	179.8°	179.7°
C14	C15	C16	O17	0.2°	0.0°
C14	C15	C21	C20	179.8°	179.7°
C14	C15	C16	C18	180.0°	180.0°
O22	C21	C15	C20	179.9°	179.7°
O22	C21	C15	C16	179.9°	179.7°
O22	C21	C20	C19	179.9°	179.7°
O22	C21	C20	H10	0.1°	0.0°
C21	C15	C16	O17	180.0°	179.7°
C21	C15	C16	C18	0.2°	0.3°
C15	C21	C20	C19	0.0°	0.6°
C15	C21	C20	H10	180.0°	179.7°
C15	C21	O22	H13	180.0°	90.0°
C15	C16	O17	C18	179.8°	180.0°
C16	C15	C21	C20	0.0°	0.6°
C15	C16	C18	C19	0.3°	0.0°
C15	C16	C18	H8	179.7°	180.0°
C15	C16	O17	H12	6.8°	85.5°
O17	C16	C18	C19	179.9°	180.0°
O17	C16	C18	H8	0.2°	0.0°
C21	C20	C19	H10	180.0°	179.7°
C21	C20	C19	C18	0.2°	0.3°
C21	C20	C19	H9	179.8°	179.7°
C20	C21	O22	H13	0.1°	89.7°
C16	C18	C19	C20	0.3°	0.0°
C16	C18	C19	H8	180.0°	180.0°
C16	C18	C19	H9	179.7°	180.0°
C18	C16	O17	H12	173.4°	94.6°
C20	C19	C18	H9	180.0°	180.0°
C20	C19	C18	H8	179.7°	180.0°
C18	C19	C20	H10	179.8°	180.0°
H1	C5	H2	H3	120.0°	120.0°
H4	C9	H5	H6	120.0°	120.0°
H8	C18	C19	H9	0.3°	0.0°
H9	C19	C20	H10	0.2°	0.0°

Release date:	2022-04-20
Definition date:	2021-06-09
Last modified:	2022-04-15
Release status:	REL
Processing site:	PDBJ
Derived from:	7F11