A1E2V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	0.00Å	1.51Å
C01	S01	sing	0.00Å	1.85Å
C02	C03	doub	0.00Å	1.40Å	Aromatic
C02	C07	sing	0.00Å	1.38Å	Aromatic
C03	C04	sing	0.00Å	1.38Å	Aromatic
C04	C05	doub	0.00Å	1.38Å	Aromatic
C04	O03	sing	0.00Å	1.38Å
C05	C06	sing	0.00Å	1.37Å	Aromatic
C06	C07	doub	0.00Å	1.41Å	Aromatic
C06	O04	sing	0.00Å	1.36Å
C08	O03	sing	0.00Å	1.42Å
C09	O04	sing	0.00Å	1.42Å
C1	C2	sing	0.00Å	1.51Å
C1	S1	sing	0.00Å	1.85Å
C2	C3	doub	0.00Å	1.40Å	Aromatic
C2	C7	sing	0.00Å	1.38Å	Aromatic
C3	C4	sing	0.00Å	1.38Å	Aromatic
C4	C5	doub	0.00Å	1.37Å	Aromatic
C4	O3	sing	0.00Å	1.38Å
C5	C6	sing	0.00Å	1.37Å	Aromatic
C6	C7	doub	0.00Å	1.41Å	Aromatic
C6	O4	sing	0.00Å	1.36Å
C8	O3	sing	0.00Å	1.41Å
C9	O4	sing	0.00Å	1.41Å
N01	O01	sing	0.00Å	1.15Å
N01	FE01	sing	0.00Å	1.67Å
N02	O02	sing	0.00Å	1.15Å
N02	FE01	sing	0.00Å	1.67Å
N1	O1	sing	0.00Å	1.15Å
N1	FE1	sing	0.00Å	1.67Å
N2	O2	sing	0.00Å	1.15Å
N2	FE1	sing	0.00Å	1.67Å
S01	FE01	sing	0.00Å	2.26Å
S01	FE1	sing	0.00Å	2.26Å
S1	FE01	sing	0.00Å	2.26Å
S1	FE1	sing	0.00Å	2.27Å
C01	H1	sing	0.00Å	1.10Å
C01	H2	sing	0.00Å	1.10Å
C03	H3	sing	0.00Å	1.08Å
C05	H4	sing	0.00Å	1.08Å
C07	H5	sing	0.00Å	1.08Å
C08	H6	sing	0.00Å	1.10Å
C08	H7	sing	0.00Å	1.10Å
C08	H8	sing	0.00Å	1.10Å
C09	H9	sing	0.00Å	1.10Å
C09	H10	sing	0.00Å	1.10Å
C09	H11	sing	0.00Å	1.10Å
C1	H12	sing	0.00Å	1.10Å
C1	H13	sing	0.00Å	1.10Å
C3	H14	sing	0.00Å	1.08Å
C5	H15	sing	0.00Å	1.08Å
C7	H16	sing	0.00Å	1.08Å
C8	H17	sing	0.00Å	1.10Å
C8	H18	sing	0.00Å	1.10Å
C8	H19	sing	0.00Å	1.10Å
C9	H20	sing	0.00Å	1.10Å
C9	H21	sing	0.00Å	1.10Å
C9	H22	sing	0.00Å	1.10Å
N01	H23	sing	0.00Å	1.00Å
N02	H24	sing	0.00Å	1.00Å
N1	H25	sing	0.00Å	1.00Å
N2	H26	sing	0.00Å	1.00Å
O01	H27	sing	0.00Å	0.95Å
O02	H28	sing	0.00Å	0.95Å
O1	H29	sing	0.00Å	0.95Å
O2	H30	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	S01	106.5°	90.0°
C01	C02	C03	118.8°	90.0°
C01	C02	C07	119.0°	90.0°
C02	C01	H1	110.2°	90.0°
C02	C01	H2	110.2°	90.0°
C01	S01	FE01	108.2°	90.0°
C01	S01	FE1	113.0°	90.0°
S01	C01	H1	110.2°	90.0°
S01	C01	H2	110.2°	90.0°
C03	C02	C07	118.8°	90.0°
C02	C03	C04	118.2°	90.0°
C02	C03	H3	120.9°	90.0°
C02	C07	C06	119.3°	90.0°
C02	C07	H5	120.3°	90.0°
C03	C04	C05	121.3°	90.0°
C03	C04	O03	123.6°	90.0°
C04	C03	H3	120.9°	90.0°
C05	C04	O03	114.1°	90.0°
C04	C05	C06	119.1°	90.0°
C04	C05	H4	120.5°	90.0°
C04	O03	C08	117.7°	90.0°
C05	C06	C07	119.5°	90.0°
C05	C06	O04	124.4°	90.0°
C06	C05	H4	120.4°	90.0°
C07	C06	O04	115.5°	90.0°
C06	C07	H5	120.3°	90.0°
C06	O04	C09	118.5°	90.0°
O03	C08	H6	109.5°	90.0°
O03	C08	H7	109.4°	90.0°
O03	C08	H8	109.4°	90.0°
O04	C09	H9	109.5°	90.0°
O04	C09	H10	109.5°	90.0°
O04	C09	H11	109.5°	90.0°
C2	C1	S1	110.2°	90.0°
C1	C2	C3	120.3°	90.0°
C1	C2	C7	119.0°	90.0°
C2	C1	H12	109.3°	90.0°
C2	C1	H13	109.3°	90.0°
C1	S1	FE01	107.0°	90.0°
C1	S1	FE1	108.0°	90.0°
S1	C1	H12	109.3°	90.0°
S1	C1	H13	109.3°	90.0°
C3	C2	C7	119.7°	90.0°
C2	C3	C4	118.1°	90.0°
C2	C3	H14	121.0°	90.0°
C2	C7	C6	119.4°	90.0°
C2	C7	H16	120.3°	90.0°
C3	C4	C5	121.2°	90.0°
C3	C4	O3	123.4°	90.0°
C4	C3	H14	120.9°	90.0°
C5	C4	O3	113.9°	90.0°
C4	C5	C6	118.7°	90.0°
C4	C5	H15	120.7°	90.0°
C4	O3	C8	117.5°	90.0°
C5	C6	C7	119.3°	90.0°
C5	C6	O4	124.4°	90.0°
C6	C5	H15	120.7°	90.0°
C7	C6	O4	115.7°	90.0°
C6	C7	H16	120.3°	90.0°
C6	O4	C9	118.5°	90.0°
O3	C8	H17	109.5°	90.0°
O3	C8	H18	109.5°	90.0°
O3	C8	H19	109.5°	90.0°
O4	C9	H20	109.5°	90.0°
O4	C9	H21	109.5°	90.0°
O4	C9	H22	109.4°	90.0°
O01	N01	FE01	168.7°	90.0°
O01	N01	H23	93.2°	90.0°
N01	O01	H27	109.5°	90.0°
N01	FE01	N02	114.6°	90.0°
N01	FE01	S01	111.7°	90.0°
N01	FE01	S1	110.5°	90.0°
FE01	N01	H23	93.3°	90.0°
O02	N02	FE01	167.3°	90.0°
O02	N02	H24	93.7°	90.0°
N02	O02	H28	109.5°	90.0°
N02	FE01	S01	106.4°	90.0°
N02	FE01	S1	107.7°	90.0°
FE01	N02	H24	93.7°	90.0°
O1	N1	FE1	168.4°	90.0°
O1	N1	H25	93.3°	90.0°
N1	O1	H29	109.5°	90.0°
N1	FE1	N2	115.4°	90.0°
N1	FE1	S01	106.9°	90.0°
N1	FE1	S1	107.8°	90.0°
FE1	N1	H25	93.3°	90.0°
O2	N2	FE1	169.2°	90.0°
O2	N2	H26	93.1°	90.0°
N2	O2	H30	109.5°	90.0°
N2	FE1	S01	110.0°	90.0°
N2	FE1	S1	111.1°	90.0°
FE1	N2	H26	93.1°	90.0°
FE01	S01	FE1	74.1°	90.0°
S01	FE01	S1	105.4°	90.0°
S01	FE1	S1	105.2°	90.0°
FE01	S1	FE1	74.1°	90.0°
H1	C01	H2	109.5°	90.0°
H6	C08	H7	109.5°	90.0°
H6	C08	H8	109.5°	90.0°
H7	C08	H8	109.5°	90.0°
H9	C09	H10	109.5°	90.0°
H9	C09	H11	109.4°	90.0°
H10	C09	H11	109.5°	90.0°
H12	C1	H13	109.5°	90.0°
H17	C8	H18	109.4°	90.0°
H17	C8	H19	109.5°	90.0°
H18	C8	H19	109.5°	90.0°
H20	C9	H21	109.5°	90.0°
H20	C9	H22	109.5°	90.0°
H21	C9	H22	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	S01	H1	119.5°	90.0°
C02	C01	S01	H2	119.5°	90.0°
C01	C02	C03	C07	158.9°	90.0°
C01	C02	C03	C04	178.8°	90.0°
C01	C02	C07	C06	176.9°	90.0°
C02	C01	S01	FE01	84.7°	90.0°
C02	C01	S01	FE1	164.7°	90.0°
C02	C01	H1	H2	121.4°	90.0°
C01	C02	C03	H3	1.2°	90.0°
C01	C02	C07	H5	3.1°	90.0°
S01	C01	C02	C03	59.3°	90.0°
S01	C01	C02	C07	99.6°	90.0°
C01	S01	FE01	N01	2.0°	90.0°
C01	S01	FE01	N02	127.8°	90.0°
C01	S01	FE1	N1	133.7°	90.0°
C01	S01	FE1	N2	7.8°	90.0°
C01	S01	FE01	FE1	109.5°	90.0°
C01	S01	FE01	S1	118.0°	90.0°
C01	S01	FE1	S1	111.9°	90.0°
S01	C01	H1	H2	121.4°	90.0°
C02	C03	C04	H3	180.0°	90.0°
C02	C03	C04	C05	5.9°	90.0°
C02	C03	C04	O03	162.0°	90.0°
C03	C02	C07	C06	18.1°	90.0°
C03	C02	C01	H1	178.8°	90.0°
C03	C02	C01	H2	60.3°	90.0°
C03	C02	C07	H5	161.9°	90.0°
C07	C02	C03	C04	19.9°	90.0°
C02	C07	C06	C05	2.2°	90.0°
C02	C07	C06	H5	180.0°	90.0°
C02	C07	C06	O04	169.1°	90.0°
C07	C02	C01	H1	19.9°	90.0°
C07	C02	C01	H2	140.9°	90.0°
C07	C02	C03	H3	160.1°	90.0°
C03	C04	C05	O03	169.0°	90.0°
C03	C04	C05	C06	9.9°	90.0°
C03	C04	O03	C08	6.6°	90.0°
C03	C04	C05	H4	170.1°	90.0°
C04	C05	C06	H4	180.0°	90.0°
C04	C05	C06	C07	11.8°	90.0°
C04	C05	C06	O04	177.8°	90.0°
C05	C04	O03	C08	175.4°	90.0°
C05	C04	C03	H3	174.1°	90.0°
O03	C04	C05	C06	179.0°	90.0°
O03	C04	C03	H3	18.0°	90.0°
O03	C04	C05	H4	1.0°	90.0°
C04	O03	C08	H6	180.0°	90.0°
C04	O03	C08	H7	60.0°	90.0°
C04	O03	C08	H8	60.0°	90.0°
C05	C06	C07	O04	171.3°	90.0°
C05	C06	O04	C09	5.5°	90.0°
C05	C06	C07	H5	177.8°	90.0°
C07	C06	O04	C09	165.2°	90.0°
C07	C06	C05	H4	168.2°	90.0°
O04	C06	C05	H4	2.2°	90.0°
O04	C06	C07	H5	10.9°	90.0°
C06	O04	C09	H9	180.0°	90.0°
C06	O04	C09	H10	60.0°	90.0°
C06	O04	C09	H11	60.0°	90.0°
O03	C08	H6	H7	120.0°	90.0°
O03	C08	H6	H8	120.0°	90.0°
O03	C08	H7	H8	120.0°	90.0°
O04	C09	H9	H10	120.0°	90.0°
O04	C09	H9	H11	120.0°	90.0°
O04	C09	H10	H11	120.0°	90.0°
C2	C1	S1	H12	120.1°	90.0°
C2	C1	S1	H13	120.1°	90.0°
C1	C2	C3	C7	168.4°	90.0°
C1	C2	C3	C4	179.1°	90.0°
C1	C2	C7	C6	177.1°	90.0°
C2	C1	S1	FE01	165.7°	90.0°
C2	C1	S1	FE1	87.4°	90.0°
C2	C1	H12	H13	119.7°	90.0°
C1	C2	C3	H14	0.9°	90.0°
C1	C2	C7	H16	2.9°	90.0°
S1	C1	C2	C3	99.5°	90.0°
S1	C1	C2	C7	92.0°	90.0°
C1	S1	FE01	N01	143.3°	90.0°
C1	S1	FE01	N02	17.4°	90.0°
C1	S1	FE1	N1	19.1°	90.0°
C1	S1	FE1	N2	146.4°	90.0°
C1	S1	FE01	S01	95.9°	90.0°
C1	S1	FE1	S01	94.6°	90.0°
C1	S1	FE01	FE1	104.4°	90.0°
S1	C1	H12	H13	119.6°	90.0°
C2	C3	C4	H14	180.0°	90.0°
C2	C3	C4	C5	6.4°	90.0°
C2	C3	C4	O3	159.0°	90.0°
C3	C2	C7	C6	14.4°	90.0°
C3	C2	C1	H12	20.6°	90.0°
C3	C2	C1	H13	140.4°	90.0°
C3	C2	C7	H16	165.6°	90.0°
C7	C2	C3	C4	10.7°	90.0°
C2	C7	C6	C5	1.1°	90.0°
C2	C7	C6	H16	180.0°	90.0°
C2	C7	C6	O4	172.3°	90.0°
C7	C2	C1	H12	147.9°	90.0°
C7	C2	C1	H13	28.1°	90.0°
C7	C2	C3	H14	169.3°	90.0°
C3	C4	C5	O3	166.7°	90.0°
C3	C4	C5	C6	19.6°	90.0°
C3	C4	O3	C8	140.7°	90.0°
C3	C4	C5	H15	160.4°	90.0°
C4	C5	C6	H15	180.0°	90.0°
C4	C5	C6	C7	15.6°	90.0°
C4	C5	C6	O4	154.7°	90.0°
C5	C4	O3	C8	25.6°	90.0°
C5	C4	C3	H14	173.6°	90.0°
O3	C4	C5	C6	147.1°	90.0°
O3	C4	C3	H14	21.0°	90.0°
O3	C4	C5	H15	33.0°	90.0°
C4	O3	C8	H17	180.0°	90.0°
C4	O3	C8	H18	60.0°	90.0°
C4	O3	C8	H19	60.0°	90.0°
C5	C6	C7	O4	171.1°	90.0°
C5	C6	O4	C9	138.2°	90.0°
C5	C6	C7	H16	178.9°	90.0°
C7	C6	O4	C9	51.2°	90.0°
C7	C6	C5	H15	164.4°	90.0°
O4	C6	C5	H15	25.3°	90.0°
O4	C6	C7	H16	7.7°	90.0°
C6	O4	C9	H20	180.0°	90.0°
C6	O4	C9	H21	60.0°	90.0°
C6	O4	C9	H22	60.0°	90.0°
O3	C8	H17	H18	120.0°	90.0°
O3	C8	H17	H19	120.0°	90.0°
O3	C8	H18	H19	120.0°	90.0°
O4	C9	H20	H21	120.0°	90.0°
O4	C9	H20	H22	120.0°	90.0°
O4	C9	H21	H22	120.0°	90.0°
O01	N01	FE01	H23	125.1°	90.0°
O01	N01	FE01	N02	143.1°	90.0°
O01	N01	FE01	S01	22.0°	90.0°
O01	N01	FE01	S1	95.0°	90.0°
N01	FE01	N02	O02	45.3°	90.0°
N01	FE01	N02	S01	124.0°	90.0°
N01	FE01	N02	S1	123.4°	90.0°
N01	FE01	S01	S1	120.0°	90.0°
N01	FE01	S01	FE1	111.5°	90.0°
N01	FE01	S1	FE1	112.4°	90.0°
N01	FE01	N02	H24	79.8°	90.0°
FE01	N01	O01	H27	180.0°	90.0°
O02	N02	FE01	H24	125.1°	90.0°
O02	N02	FE01	S01	78.7°	90.0°
O02	N02	FE01	S1	168.7°	90.0°
N02	FE01	S01	S1	114.2°	90.0°
N02	FE01	S01	FE1	122.7°	90.0°
N02	FE01	S1	FE1	121.8°	90.0°
N02	FE01	N01	H23	91.8°	90.0°
FE01	N02	O02	H28	180.0°	90.0°
O1	N1	FE1	H25	125.1°	90.0°
O1	N1	FE1	N2	16.2°	90.0°
O1	N1	FE1	S01	106.4°	90.0°
O1	N1	FE1	S1	140.9°	90.0°
N1	FE1	N2	O2	82.0°	90.0°
N1	FE1	N2	S01	120.9°	90.0°
N1	FE1	N2	S1	123.0°	90.0°
N1	FE1	S01	FE01	122.9°	90.0°
N1	FE1	S01	S1	114.4°	90.0°
N1	FE1	S1	FE01	122.3°	90.0°
N1	FE1	N2	H26	152.8°	90.0°
FE1	N1	O1	H29	180.0°	90.0°
O2	N2	FE1	H26	125.1°	90.0°
O2	N2	FE1	S01	157.1°	90.0°
O2	N2	FE1	S1	41.0°	90.0°
N2	FE1	S01	FE01	111.2°	90.0°
N2	FE1	S01	S1	119.7°	90.0°
N2	FE1	S1	FE01	110.5°	90.0°
N2	FE1	N1	H25	141.3°	90.0°
FE1	N2	O2	H30	180.0°	90.0°
FE01	S01	FE1	S1	8.5°	90.0°
FE01	S01	C01	H1	155.8°	90.0°
FE01	S01	C01	H2	34.8°	90.0°
S01	FE01	N01	H23	147.1°	90.0°
S01	FE01	N02	H24	156.2°	90.0°
FE1	S01	C01	H1	75.8°	90.0°
FE1	S01	C01	H2	45.2°	90.0°
S01	FE1	N1	H25	18.7°	90.0°
S01	FE1	N2	H26	31.9°	90.0°
FE01	S1	C1	H12	45.6°	90.0°
FE01	S1	C1	H13	74.2°	90.0°
S1	FE01	N01	H23	30.1°	90.0°
S1	FE01	N02	H24	43.6°	90.0°
FE1	S1	C1	H12	32.7°	90.0°
FE1	S1	C1	H13	152.5°	90.0°
S1	FE1	N1	H25	94.0°	90.0°
S1	FE1	N2	H26	84.2°	90.0°
H6	C08	H7	H8	120.0°	90.0°
H9	C09	H10	H11	120.0°	90.0°
H17	C8	H18	H19	120.0°	90.0°
H20	C9	H21	H22	120.0°	90.0°
H23	N01	O01	H27	54.9°	90.0°
H24	N02	O02	H28	54.9°	90.0°
H25	N1	O1	H29	54.9°	90.0°
H26	N2	O2	H30	54.9°	90.0°

Release date:	2026-06-10
Definition date:	2025-12-31
Last modified:	2026-06-05
Release status:	REL
Processing site:	PDBC
Derived from:	21HO