ZXE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O8	C1	doub	1.48Å	1.48Å
C10	C9	doub	1.37Å	1.37Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C17	C16	doub	1.36Å	1.36Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.35Å	1.35Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C1	O2	sing	1.29Å	1.29Å
C1	O1	sing	1.32Å	1.32Å
C11	C12	doub	1.39Å	1.39Å	Aromatic
O2	RU2	sing	2.03Å	2.03Å
O1	RU1	sing	2.03Å	2.03Å
C15	N2	sing	1.41Å	1.41Å
C15	C20	doub	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.41Å	1.41Å	Aromatic
C8	N1	sing	1.45Å	1.45Å
C8	C13	doub	1.43Å	1.43Å	Aromatic
C7	N2	sing	1.33Å	1.33Å
C7	N1	sing	1.31Å	1.31Å
N2	RU2	sing	2.04Å	2.04Å
N1	RU1	sing	2.04Å	2.04Å
C12	C13	sing	1.36Å	1.36Å	Aromatic
RU2	RU1	sing	2.29Å	2.29Å
RU2	O4	sing	2.06Å	2.06Å
RU2	O6	sing	2.02Å	2.02Å
RU1	O3	sing	2.04Å	2.04Å
RU1	O5	sing	2.03Å	2.03Å
O4	C3	sing	1.29Å	1.29Å
O3	C3	sing	1.31Å	1.31Å
C3	O9	doub	1.24Å	1.24Å
O6	C5	sing	1.28Å	1.28Å
O5	C5	sing	1.32Å	1.32Å
C5	H1	sing	1.10Å	1.10Å
C5	H2	sing	1.10Å	1.10Å
C7	H3	sing	1.10Å	1.10Å
C7	H4	sing	1.10Å	1.10Å
C20	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O8	C1	O2	117.3°	117.3°
O8	C1	O1	114.7°	114.7°
C9	C10	C11	122.3°	122.3°
C10	C9	C8	118.8°	118.8°
C10	C9	H6	120.6°	120.6°
C9	C10	H7	118.8°	118.8°
C10	C11	C12	119.7°	119.7°
C11	C10	H7	118.9°	118.9°
C10	C11	H11	120.1°	120.1°
C16	C17	C18	123.7°	123.7°
C17	C16	C15	119.0°	119.0°
C17	C16	H9	120.5°	120.5°
C16	C17	H10	118.1°	118.1°
C17	C18	C19	119.2°	119.2°
C18	C17	H10	118.1°	118.1°
C17	C18	H13	120.4°	120.4°
C9	C8	N1	120.9°	120.9°
C9	C8	C13	119.9°	119.9°
C8	C9	H6	120.6°	120.6°
C16	C15	N2	122.1°	122.1°
C16	C15	C20	117.8°	117.8°
C15	C16	H9	120.5°	120.5°
C18	C19	C20	117.5°	117.5°
C19	C18	H13	120.4°	120.4°
C18	C19	H14	121.3°	121.3°
O2	C1	O1	127.9°	127.9°
C1	O2	RU2	116.7°	116.7°
C1	O1	RU1	113.8°	113.8°
C11	C12	C13	118.7°	118.7°
C12	C11	H11	120.2°	120.2°
C11	C12	H12	120.6°	120.6°
O2	RU2	N2	90.8°	90.8°
O2	RU2	RU1	89.6°	89.6°
O2	RU2	O4	91.2°	91.2°
O2	RU2	O6	178.4°	178.4°
O1	RU1	N1	92.9°	92.9°
O1	RU1	RU2	92.0°	92.0°
O1	RU1	O3	90.1°	90.1°
O1	RU1	O5	177.5°	177.5°
N2	C15	C20	120.1°	120.1°
C15	N2	C7	117.5°	117.5°
C15	N2	RU2	124.4°	124.4°
C15	C20	C19	122.7°	122.7°
C15	C20	H5	118.7°	118.6°
C19	C20	H5	118.6°	118.6°
C20	C19	H14	121.3°	121.3°
N1	C8	C13	119.1°	119.1°
C8	N1	C7	117.0°	117.0°
C8	N1	RU1	122.3°	122.3°
C8	C13	C12	120.5°	120.5°
C8	C13	H8	119.7°	119.7°
N2	C7	N1	121.4°	121.4°
C7	N2	RU2	118.1°	118.1°
N2	C7	H3	106.4°	106.4°
N2	C7	H4	106.4°	106.4°
C7	N1	RU1	120.1°	120.1°
N1	C7	H3	106.4°	106.4°
N1	C7	H4	106.4°	106.4°
N2	RU2	RU1	91.0°	91.0°
N2	RU2	O4	178.0°	178.0°
N2	RU2	O6	89.6°	89.6°
N1	RU1	RU2	89.4°	89.4°
N1	RU1	O3	177.0°	177.0°
N1	RU1	O5	88.8°	88.8°
C12	C13	H8	119.7°	119.7°
C13	C12	H12	120.6°	120.6°
RU1	RU2	O4	89.3°	89.3°
RU1	RU2	O6	88.9°	88.9°
RU2	RU1	O3	90.9°	90.9°
RU2	RU1	O5	89.8°	89.8°
O4	RU2	O6	88.5°	88.5°
RU2	O4	C3	118.5°	118.5°
RU2	O6	C5	120.6°	120.6°
O3	RU1	O5	88.1°	88.1°
RU1	O3	C3	117.3°	117.3°
RU1	O5	C5	118.6°	118.6°
O4	C3	O3	123.7°	123.7°
O4	C3	O9	123.9°	123.9°
O3	C3	O9	112.3°	112.3°
O6	C5	O5	118.9°	118.9°
O6	C5	H1	107.1°	107.1°
O6	C5	H2	107.1°	107.1°
O5	C5	H1	107.0°	107.0°
O5	C5	H2	107.0°	107.0°
H1	C5	H2	109.5°	109.5°
H3	C7	H4	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O8	C1	O2	O1	179.9°	179.9°
O8	C1	O2	RU2	179.4°	179.4°
O8	C1	O1	RU1	179.1°	179.1°
C9	C10	C11	H7	180.0°	180.0°
C10	C9	C8	H6	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C10	C9	C8	N1	179.2°	179.2°
C10	C9	C8	C13	0.7°	0.7°
C9	C10	C11	H11	180.0°	180.0°
C11	C10	C9	C8	0.5°	0.5°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.3°	0.3°
C11	C10	C9	H6	179.4°	179.4°
C10	C11	C12	H12	179.7°	179.7°
C16	C17	C18	H10	180.0°	180.0°
C17	C16	C15	H9	180.0°	180.0°
C16	C17	C18	C19	1.9°	1.9°
C17	C16	C15	N2	178.8°	178.8°
C17	C16	C15	C20	0.1°	0.1°
C16	C17	C18	H13	178.1°	178.1°
C18	C17	C16	C15	1.4°	1.4°
C17	C18	C19	H13	180.0°	180.0°
C17	C18	C19	C20	0.9°	0.9°
C18	C17	C16	H9	178.6°	178.6°
C17	C18	C19	H14	179.1°	179.1°
C9	C8	N1	C13	178.5°	178.5°
C9	C8	N1	C7	61.9°	61.9°
C9	C8	N1	RU1	108.9°	108.9°
C9	C8	C13	C12	0.3°	0.3°
C8	C9	C10	H7	179.5°	179.5°
C9	C8	C13	H8	179.7°	179.6°
C16	C15	N2	C20	178.8°	178.8°
C16	C15	C20	C19	0.8°	0.8°
C16	C15	N2	C7	121.9°	121.9°
C16	C15	N2	RU2	59.1°	59.1°
C16	C15	C20	H5	179.2°	179.3°
C15	C16	C17	H10	178.6°	178.6°
C18	C19	C20	C15	0.3°	0.3°
C18	C19	C20	H14	180.0°	180.0°
C18	C19	C20	H5	179.7°	179.7°
C19	C18	C17	H10	178.1°	178.1°
O2	C1	O1	RU1	1.0°	1.0°
C1	O2	RU2	N2	92.4°	92.4°
C1	O2	RU2	RU1	1.4°	1.4°
C1	O2	RU2	O4	87.9°	87.9°
C1	O2	RU2	O6	10.4°	10.4°
O1	C1	O2	RU2	0.5°	0.5°
C1	O1	RU1	N1	87.8°	87.8°
C1	O1	RU1	RU2	1.6°	1.6°
C1	O1	RU1	O3	92.6°	92.6°
C1	O1	RU1	O5	137.0°	137.0°
C11	C12	C13	C8	0.2°	0.2°
C11	C12	C13	H12	180.0°	180.0°
C12	C11	C10	H7	179.9°	179.9°
C11	C12	C13	H8	179.8°	179.9°
O2	RU2	RU1	O1	1.4°	1.4°
O2	RU2	N2	C15	89.0°	89.0°
O2	RU2	N2	C7	91.9°	91.9°
O2	RU2	N2	RU1	89.6°	89.6°
O2	RU2	N2	O4	171.8°	171.8°
O2	RU2	N2	O6	178.5°	178.5°
O2	RU2	RU1	N1	91.5°	91.5°
O2	RU2	RU1	O4	91.2°	91.2°
O2	RU2	RU1	O6	179.7°	179.7°
O2	RU2	O4	O6	178.5°	178.5°
O2	RU2	RU1	O3	91.5°	91.5°
O2	RU2	RU1	O5	179.6°	179.6°
O2	RU2	O4	C3	87.6°	87.6°
O2	RU2	O6	C5	22.3°	22.3°
O1	RU1	N1	C8	77.9°	77.9°
O1	RU1	N1	C7	92.5°	92.5°
O1	RU1	RU2	N2	92.1°	92.1°
O1	RU1	N1	RU2	92.0°	92.0°
O1	RU1	N1	O3	171.8°	171.8°
O1	RU1	N1	O5	178.2°	178.2°
O1	RU1	RU2	O3	90.1°	90.1°
O1	RU1	RU2	O5	178.2°	178.2°
O1	RU1	RU2	O4	89.8°	89.8°
O1	RU1	RU2	O6	178.3°	178.3°
O1	RU1	O3	O5	178.2°	178.2°
O1	RU1	O3	C3	89.4°	89.4°
O1	RU1	O5	C5	145.6°	145.6°
N2	C15	C20	C19	179.6°	179.6°
C15	N2	C7	RU2	179.1°	179.1°
C15	N2	C7	N1	177.5°	177.5°
C15	N2	RU2	RU1	178.6°	178.6°
C15	N2	RU2	O4	82.8°	82.8°
C15	N2	RU2	O6	92.5°	92.5°
C15	N2	C7	H3	55.8°	55.8°
C15	N2	C7	H4	60.9°	60.9°
N2	C15	C20	H5	0.4°	0.4°
N2	C15	C16	H9	1.2°	1.2°
C15	C20	C19	H5	180.0°	180.0°
C20	C15	N2	C7	56.9°	56.9°
C20	C15	N2	RU2	122.1°	122.1°
C20	C15	C16	H9	179.9°	179.9°
C15	C20	C19	H14	179.7°	179.7°
C20	C19	C18	H13	179.1°	179.1°
C8	N1	C7	N2	168.4°	168.4°
C8	N1	C7	RU1	171.0°	171.0°
N1	C8	C13	C12	178.8°	178.8°
C8	N1	RU1	RU2	169.9°	169.9°
C8	N1	RU1	O3	93.9°	93.9°
C8	N1	RU1	O5	100.3°	100.3°
C8	N1	C7	H3	46.7°	46.7°
C8	N1	C7	H4	69.9°	69.9°
N1	C8	C9	H6	0.8°	0.8°
N1	C8	C13	H8	1.2°	1.1°
C13	C8	N1	C7	116.6°	116.6°
C13	C8	N1	RU1	72.6°	72.6°
C8	C13	C12	H8	180.0°	180.0°
C13	C8	C9	H6	179.3°	179.3°
C8	C13	C12	H12	179.8°	179.8°
N2	C7	N1	H3	121.7°	121.7°
N2	C7	N1	H4	121.7°	121.7°
N2	C7	N1	RU1	2.6°	2.6°
C7	N2	RU2	RU1	2.3°	2.3°
C7	N2	RU2	O4	96.2°	96.2°
C7	N2	RU2	O6	86.5°	86.5°
N2	C7	H3	H4	114.6°	114.6°
N1	C7	N2	RU2	3.4°	3.4°
C7	N1	RU1	RU2	0.6°	0.6°
C7	N1	RU1	O3	95.6°	95.6°
C7	N1	RU1	O5	89.2°	89.2°
N1	C7	H3	H4	114.6°	114.6°
N2	RU2	RU1	N1	0.8°	0.8°
N2	RU2	RU1	O4	178.1°	178.1°
N2	RU2	RU1	O6	89.6°	89.6°
N2	RU2	O4	O6	9.7°	9.7°
N2	RU2	RU1	O3	177.8°	177.8°
N2	RU2	RU1	O5	89.6°	89.6°
N2	RU2	O4	C3	100.5°	100.5°
N2	RU2	O6	C5	80.5°	80.5°
RU2	N2	C7	H3	125.1°	125.1°
RU2	N2	C7	H4	118.3°	118.3°
N1	RU1	RU2	O3	177.0°	177.0°
N1	RU1	RU2	O5	88.8°	88.8°
N1	RU1	RU2	O4	177.3°	177.3°
N1	RU1	RU2	O6	88.8°	88.8°
N1	RU1	O3	O5	6.4°	6.4°
N1	RU1	O3	C3	98.7°	98.7°
N1	RU1	O5	C5	79.2°	79.2°
RU1	N1	C7	H3	124.2°	124.2°
RU1	N1	C7	H4	119.1°	119.1°
C13	C12	C11	H11	179.7°	179.7°
RU1	RU2	O4	O6	88.9°	88.9°
RU2	RU1	O3	O5	89.8°	89.8°
RU1	RU2	O4	C3	1.9°	1.9°
RU2	RU1	O3	C3	2.6°	2.6°
RU1	RU2	O6	C5	10.4°	10.4°
RU2	RU1	O5	C5	10.1°	10.1°
O4	RU2	RU1	O3	0.3°	0.3°
O4	RU2	RU1	O5	88.4°	88.4°
RU2	O4	C3	O3	4.6°	4.6°
RU2	O4	C3	O9	175.6°	175.6°
O4	RU2	O6	C5	99.8°	99.8°
O6	RU2	RU1	O3	88.2°	88.2°
O6	RU2	RU1	O5	0.1°	0.1°
O6	RU2	O4	C3	90.8°	90.8°
RU2	O6	C5	O5	20.8°	20.8°
RU2	O6	C5	H1	100.6°	100.6°
RU2	O6	C5	H2	142.1°	142.1°
RU1	O3	C3	O4	4.9°	4.9°
RU1	O3	C3	O9	175.3°	175.3°
O3	RU1	O5	C5	101.1°	101.1°
O5	RU1	O3	C3	92.3°	92.3°
RU1	O5	C5	O6	20.4°	20.4°
RU1	O5	C5	H1	100.9°	100.9°
RU1	O5	C5	H2	141.7°	141.7°
O4	C3	O3	O9	179.8°	179.8°
O6	C5	O5	H1	121.4°	121.4°
O6	C5	O5	H2	121.3°	121.3°
O6	C5	H1	H2	115.7°	115.7°
O5	C5	H1	H2	115.7°	115.7°
H5	C20	C19	H14	0.3°	0.3°
H6	C9	C10	H7	0.6°	0.6°
H7	C10	C11	H11	0.0°	0.0°
H8	C13	C12	H12	0.2°	0.1°
H9	C16	C17	H10	1.4°	1.4°
H10	C17	C18	H13	1.9°	1.9°
H11	C11	C12	H12	0.3°	0.3°
H13	C18	C19	H14	0.9°	0.9°

Release date:	2023-09-13
Definition date:	2023-07-07
Last modified:	2023-09-08
Release status:	REL
Processing site:	PDBE
Derived from:	8PH6