EZO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C24	C25	doub	1.38Å	1.37Å	Aromatic
C24	C23	sing	1.38Å	1.39Å	Aromatic
C25	C20	sing	1.39Å	1.41Å	Aromatic
C18	S19	sing	1.76Å	1.71Å	Aromatic
C18	C17	doub	1.34Å	1.38Å	Aromatic
S19	C15	sing	1.76Å	1.70Å	Aromatic
C23	C22	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.36Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
C20	C17	sing	1.48Å	1.48Å
C20	C21	doub	1.39Å	1.36Å	Aromatic
C17	N16	sing	1.33Å	1.37Å	Aromatic
C3	C4	sing	1.40Å	1.40Å	Aromatic
C1	C6	doub	1.38Å	1.39Å	Aromatic
C22	C21	sing	1.38Å	1.40Å	Aromatic
C21	CL1	sing	1.74Å	1.76Å
C15	N16	doub	1.30Å	1.33Å	Aromatic
C15	N14	sing	1.39Å	1.36Å
N13	N14	sing	1.40Å	1.38Å
N13	C12	doub	1.30Å	1.24Å
C4	C12	sing	1.47Å	1.47Å
C4	C5	doub	1.41Å	1.38Å	Aromatic
N14	C27	sing	1.47Å	1.48Å
C6	C5	sing	1.40Å	1.39Å	Aromatic
C5	C7	sing	1.47Å	1.50Å
C7	O9	doub	1.22Å	1.31Å
C7	O8	sing	1.35Å	1.25Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
O8	H6	sing	0.97Å	0.95Å
C18	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
C23	H9	sing	1.08Å	1.08Å
C24	H10	sing	1.08Å	1.08Å
C25	H11	sing	1.08Å	1.08Å
C27	H12	sing	1.09Å	1.10Å
C27	H13	sing	1.09Å	1.10Å
C27	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C25	C24	C23	121.4°	120.2°
C24	C25	C20	118.2°	119.9°
C25	C24	H10	119.3°	119.9°
C24	C25	H11	120.9°	120.1°
C24	C23	C22	120.8°	120.3°
C24	C23	H9	119.6°	119.9°
C23	C24	H10	119.2°	119.9°
C25	C20	C17	115.7°	120.1°
C25	C20	C21	119.4°	119.8°
C20	C25	H11	120.9°	120.0°
S19	C18	C17	113.3°	108.2°
C18	S19	C15	88.8°	90.0°
S19	C18	H7	123.3°	125.9°
C18	C17	C20	126.4°	122.3°
C18	C17	N16	110.7°	115.4°
C17	C18	H7	123.4°	125.9°
S19	C15	N16	113.9°	109.4°
S19	C15	N14	122.7°	125.3°
C23	C22	C21	117.2°	120.1°
C23	C22	H8	121.4°	119.9°
C22	C23	H9	119.6°	119.9°
C3	C2	C1	118.8°	120.5°
C2	C3	C4	122.0°	120.0°
C3	C2	H2	120.6°	119.8°
C2	C3	H3	119.0°	120.0°
C2	C1	C6	119.5°	120.5°
C2	C1	H1	120.2°	119.8°
C1	C2	H2	120.6°	119.7°
C17	C20	C21	124.7°	120.1°
C20	C17	N16	122.5°	122.3°
C20	C21	C22	122.8°	119.8°
C20	C21	CL1	119.1°	120.1°
C17	N16	C15	113.3°	116.9°
C3	C4	C12	118.6°	120.3°
C3	C4	C5	119.7°	119.5°
C4	C3	H3	119.0°	120.0°
C1	C6	C5	121.7°	120.0°
C6	C1	H1	120.3°	119.7°
C1	C6	H4	119.2°	120.0°
C22	C21	CL1	118.0°	120.1°
C21	C22	H8	121.4°	120.0°
N16	C15	N14	123.0°	125.3°
C15	N14	N13	115.6°	120.0°
C15	N14	C27	121.8°	120.0°
N14	N13	C12	122.4°	120.0°
N13	N14	C27	119.3°	120.0°
N13	C12	C4	122.3°	120.0°
N13	C12	H5	118.8°	120.0°
C12	C4	C5	121.7°	120.3°
C4	C12	H5	118.8°	120.0°
C4	C5	C6	118.2°	119.5°
C4	C5	C7	123.9°	120.2°
N14	C27	H12	109.5°	109.5°
N14	C27	H13	109.5°	109.4°
N14	C27	H14	109.4°	109.5°
C6	C5	C7	117.9°	120.3°
C5	C6	H4	119.2°	120.0°
C5	C7	O9	119.5°	120.0°
C5	C7	O8	121.9°	120.0°
O9	C7	O8	118.6°	120.0°
C7	O8	H6	109.5°	117.0°
H12	C27	H13	109.5°	109.5°
H12	C27	H14	109.5°	109.5°
H13	C27	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C25	C24	C23	H10	180.0°	179.4°
C24	C25	C20	H11	180.0°	179.4°
C25	C24	C23	C22	3.0°	0.4°
C24	C25	C20	C17	178.3°	179.7°
C24	C25	C20	C21	4.5°	0.6°
C25	C24	C23	H9	177.0°	179.7°
C23	C24	C25	C20	4.3°	0.6°
C24	C23	C22	H9	180.0°	179.9°
C24	C23	C22	C21	1.8°	0.1°
C24	C23	C22	H8	178.2°	179.9°
C23	C24	C25	H11	175.7°	179.9°
C25	C20	C17	C18	47.0°	5.0°
C25	C20	C17	C21	173.4°	179.7°
C25	C20	C17	N16	125.1°	175.0°
C25	C20	C21	C22	3.6°	0.3°
C25	C20	C21	CL1	179.9°	179.7°
C20	C25	C24	H10	175.7°	180.0°
S19	C18	C17	H7	180.0°	179.7°
S19	C18	C17	C20	173.4°	179.8°
S19	C18	C17	N16	0.5°	0.2°
C18	S19	C15	N16	1.5°	0.3°
C18	S19	C15	N14	174.8°	179.9°
C17	C18	S19	C15	0.5°	0.3°
C18	C17	C20	N16	172.1°	180.0°
C18	C17	C20	C21	139.6°	174.7°
C18	C17	N16	C15	1.7°	0.0°
S19	C15	N16	C17	2.1°	0.3°
S19	C15	N16	N14	173.3°	179.7°
S19	C15	N14	N13	13.6°	175.3°
S19	C15	N14	C27	173.0°	4.7°
C15	S19	C18	H7	179.5°	180.0°
C23	C22	C21	C20	2.1°	0.0°
C23	C22	C21	H8	180.0°	180.0°
C23	C22	C21	CL1	178.8°	180.0°
C22	C23	C24	H10	177.0°	179.7°
C3	C2	C1	H2	180.0°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.1°
C2	C3	C4	C12	178.9°	180.0°
C2	C3	C4	C5	2.9°	0.0°
C3	C2	C1	H1	179.9°	179.7°
C1	C2	C3	C4	1.2°	0.0°
C2	C1	C6	H1	180.0°	179.8°
C2	C1	C6	C5	0.6°	0.1°
C1	C2	C3	H3	178.8°	180.0°
C2	C1	C6	H4	179.4°	179.7°
C17	C20	C21	C22	176.7°	180.0°
C17	C20	C21	CL1	6.7°	0.1°
C20	C17	N16	C15	174.8°	180.0°
C20	C17	C18	H7	6.7°	0.1°
C17	C20	C25	H11	1.7°	0.3°
C21	C20	C17	N16	48.4°	5.4°
C20	C21	C22	CL1	176.6°	180.0°
C20	C21	C22	H8	177.8°	179.9°
C21	C20	C25	H11	175.5°	180.0°
C17	N16	C15	N14	175.4°	180.0°
N16	C17	C18	H7	179.5°	180.0°
C3	C4	C12	N13	30.3°	5.6°
C3	C4	C12	C5	178.1°	180.0°
C3	C4	C5	C6	3.3°	0.0°
C3	C4	C5	C7	178.7°	180.0°
C4	C3	C2	H2	178.8°	180.0°
C3	C4	C12	H5	149.7°	174.4°
C1	C6	C5	C4	2.2°	0.1°
C1	C6	C5	H4	180.0°	179.6°
C1	C6	C5	C7	179.6°	180.0°
C6	C1	C2	H2	179.9°	180.0°
C21	C22	C23	H9	178.2°	180.0°
CL1	C21	C22	H8	1.2°	0.0°
N16	C15	N14	N13	159.1°	5.0°
N16	C15	N14	C27	0.3°	175.0°
C15	N14	N13	C27	159.9°	179.9°
C15	N14	N13	C12	179.0°	174.4°
C15	N14	C27	H12	180.0°	90.0°
C15	N14	C27	H13	60.0°	150.0°
C15	N14	C27	H14	60.0°	30.0°
N14	N13	C12	C4	177.5°	175.2°
N14	N13	C12	H5	2.5°	4.9°
N13	N14	C27	H12	21.4°	89.9°
N13	N14	C27	H13	141.3°	30.0°
N13	N14	C27	H14	98.7°	150.0°
N13	C12	C4	H5	180.0°	179.9°
N13	C12	C4	C5	151.5°	174.4°
C12	N13	N14	C27	19.0°	5.5°
C12	C4	C5	C6	178.6°	180.0°
C12	C4	C5	C7	0.5°	0.1°
C12	C4	C3	H3	1.1°	0.0°
C4	C5	C6	C7	178.2°	179.9°
C4	C5	C7	O9	153.9°	6.0°
C4	C5	C7	O8	27.4°	174.1°
C5	C4	C3	H3	177.1°	180.0°
C4	C5	C6	H4	177.8°	179.7°
C5	C4	C12	H5	28.5°	5.5°
N14	C27	H12	H13	120.0°	120.0°
N14	C27	H12	H14	120.0°	120.0°
N14	C27	H13	H14	120.0°	120.0°
C6	C5	C7	O9	24.2°	174.1°
C6	C5	C7	O8	154.5°	5.9°
C5	C6	C1	H1	179.4°	179.7°
C5	C7	O9	O8	178.8°	180.0°
C7	C5	C6	H4	0.4°	0.4°
C5	C7	O8	H6	178.8°	175.0°
O9	C7	O8	H6	0.0°	4.9°
H1	C1	C2	H2	0.1°	0.2°
H1	C1	C6	H4	0.6°	0.1°
H2	C2	C3	H3	1.2°	0.0°
H8	C22	C23	H9	1.8°	0.0°
H9	C23	C24	H10	3.0°	0.3°
H10	C24	C25	H11	4.3°	0.6°
H12	C27	H13	H14	120.0°	120.0°

Release date:	2021-03-03
Definition date:	2020-02-27
Last modified:	2021-02-26
Release status:	REL
Processing site:	PDBJ
Derived from:	6M2B