XR3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	B2	sing	0.00Å	1.49Å
B2	O3	sing	0.00Å	1.51Å
O3	C4	sing	0.00Å	1.42Å
C4	C5	sing	0.00Å	1.50Å
C5	N6	sing	0.00Å	1.46Å
N6	S7	sing	0.00Å	1.60Å
S7	C8	sing	0.00Å	1.76Å
C8	C9	doub	0.00Å	1.39Å	Aromatic
C9	C10	sing	0.00Å	1.38Å	Aromatic
C10	C11	doub	0.00Å	1.38Å	Aromatic
C11	N12	sing	0.00Å	1.46Å
N12	O13	sing	0.00Å	1.22Å
N12	O14	doub	0.00Å	1.22Å
C11	C15	sing	0.00Å	1.38Å	Aromatic
C15	C16	doub	0.00Å	1.38Å	Aromatic
S7	O17	doub	0.00Å	1.43Å
S7	O18	doub	0.00Å	1.43Å
C4	C19	sing	0.00Å	1.51Å
C19	C20	sing	0.00Å	1.39Å	Aromatic
C20	C21	doub	0.00Å	1.38Å	Aromatic
C21	C22	sing	0.00Å	1.38Å	Aromatic
C22	C23	doub	0.00Å	1.39Å	Aromatic
C23	C24	sing	0.00Å	1.40Å	Aromatic
C24	B2	sing	0.00Å	1.59Å
C16	C8	sing	0.00Å	1.39Å	Aromatic
C24	C19	doub	0.00Å	1.39Å	Aromatic
C15	H15	sing	0.00Å	1.08Å
C10	H10	sing	0.00Å	1.08Å
C9	H9	sing	0.00Å	1.08Å
C5	H5A	sing	0.00Å	1.10Å
C5	H5B	sing	0.00Å	1.10Å
C4	H4	sing	0.00Å	1.10Å
C16	H16	sing	0.00Å	1.08Å
C20	H20	sing	0.00Å	1.08Å
C21	H21	sing	0.00Å	1.08Å
C22	H22	sing	0.00Å	1.08Å
C23	H23	sing	0.00Å	1.08Å
N6	H6	sing	0.00Å	1.00Å
O1	H1	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B2	O3	114.0°	90.0°
O1	B2	C24	109.8°	90.0°
B2	O1	H1	109.5°	90.0°
B2	O3	C4	112.8°	90.0°
O3	B2	C24	101.7°	90.0°
O3	C4	C5	112.6°	90.0°
O3	C4	C19	105.8°	90.0°
O3	C4	H4	107.8°	90.0°
C4	C5	N6	110.6°	90.0°
C5	C4	C19	116.6°	90.0°
C4	C5	H5A	109.2°	90.0°
C4	C5	H5B	109.2°	90.0°
C5	C4	H4	106.8°	90.0°
C5	N6	S7	117.8°	90.0°
N6	C5	H5A	109.2°	90.0°
N6	C5	H5B	109.2°	90.0°
C5	N6	H6	107.4°	90.0°
N6	S7	C8	106.9°	90.0°
N6	S7	O17	106.7°	90.0°
N6	S7	O18	107.4°	90.0°
S7	N6	H6	107.3°	90.0°
S7	C8	C9	119.4°	90.0°
C8	S7	O17	108.0°	90.0°
C8	S7	O18	107.5°	90.0°
S7	C8	C16	119.5°	90.0°
C8	C9	C10	119.4°	90.0°
C9	C8	C16	121.1°	90.0°
C8	C9	H9	120.3°	90.0°
C9	C10	C11	118.7°	90.0°
C9	C10	H10	120.6°	90.0°
C10	C9	H9	120.3°	90.0°
C10	C11	N12	118.9°	90.0°
C10	C11	C15	122.5°	90.0°
C11	C10	H10	120.6°	90.0°
C11	N12	O13	118.2°	90.0°
C11	N12	O14	118.3°	90.0°
N12	C11	C15	118.6°	90.0°
O13	N12	O14	123.4°	90.0°
C11	C15	C16	118.7°	90.0°
C11	C15	H15	120.6°	90.0°
C15	C16	C8	119.5°	90.0°
C16	C15	H15	120.6°	90.0°
C15	C16	H16	120.2°	90.0°
O17	S7	O18	119.7°	90.0°
C4	C19	C20	126.7°	90.0°
C4	C19	C24	111.4°	90.0°
C19	C4	H4	106.8°	90.0°
C19	C20	C21	119.4°	90.0°
C20	C19	C24	121.8°	90.0°
C19	C20	H20	120.3°	90.0°
C20	C21	C22	120.0°	90.0°
C21	C20	H20	120.3°	90.0°
C20	C21	H21	120.0°	90.0°
C21	C22	C23	120.3°	90.0°
C22	C21	H21	120.0°	90.0°
C21	C22	H22	119.9°	90.0°
C22	C23	C24	121.0°	90.0°
C23	C22	H22	119.9°	90.0°
C22	C23	H23	119.5°	90.0°
C23	C24	B2	134.0°	90.0°
C23	C24	C19	117.6°	90.0°
C24	C23	H23	119.5°	90.0°
B2	C24	C19	108.1°	90.0°
C8	C16	H16	120.2°	90.0°
H5A	C5	H5B	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B2	O3	C24	118.2°	90.0°
O1	B2	O3	C4	120.5°	90.0°
O1	B2	C24	C23	53.2°	90.0°
O1	B2	C24	C19	120.2°	90.0°
B2	O3	C4	C5	132.8°	90.0°
B2	O3	C4	C19	4.4°	90.0°
O3	B2	C24	C23	174.4°	90.0°
O3	B2	C24	C19	0.9°	90.0°
B2	O3	C4	H4	109.6°	90.0°
O3	B2	O1	H1	0.0°	90.0°
O3	C4	C5	C19	122.5°	90.0°
O3	C4	C5	H4	118.2°	90.0°
O3	C4	C5	N6	60.5°	90.0°
O3	C4	C19	H4	114.7°	90.0°
O3	C4	C19	C20	172.1°	90.0°
C4	O3	B2	C24	2.3°	90.0°
O3	C4	C19	C24	5.0°	90.0°
O3	C4	C5	H5A	59.6°	90.0°
O3	C4	C5	H5B	179.3°	90.0°
C4	C5	N6	H5A	120.1°	90.0°
C4	C5	N6	H5B	120.2°	90.0°
C4	C5	N6	S7	158.4°	90.0°
C5	C4	C19	H4	119.3°	90.0°
C5	C4	C19	C20	46.1°	90.0°
C5	C4	C19	C24	131.0°	90.0°
C4	C5	H5A	H5B	119.5°	90.0°
C4	C5	N6	H6	37.2°	90.0°
C5	N6	S7	H6	121.2°	90.0°
C5	N6	S7	C8	65.7°	90.0°
C5	N6	S7	O17	178.9°	90.0°
C5	N6	S7	O18	49.4°	90.0°
N6	C5	C4	C19	62.0°	90.0°
N6	C5	H5A	H5B	119.5°	90.0°
N6	C5	C4	H4	178.7°	90.0°
N6	S7	C8	O17	114.5°	90.0°
N6	S7	C8	O18	115.0°	90.0°
N6	S7	C8	C9	87.3°	90.0°
N6	S7	O17	O18	122.0°	90.0°
N6	S7	C8	C16	92.9°	90.0°
S7	N6	C5	H5A	81.4°	90.0°
S7	N6	C5	H5B	38.3°	90.0°
S7	C8	C9	C16	179.8°	90.0°
S7	C8	C9	C10	179.9°	90.0°
S7	C8	C16	C15	179.8°	90.0°
C8	S7	O17	O18	123.3°	90.0°
S7	C8	C9	H9	0.2°	90.0°
S7	C8	C16	H16	0.2°	90.0°
C8	S7	N6	H6	173.1°	90.0°
C8	C9	C10	H9	180.0°	90.0°
C8	C9	C10	C11	0.4°	90.0°
C9	C8	C16	C15	0.0°	90.0°
C9	C8	S7	O17	158.2°	90.0°
C9	C8	S7	O18	27.7°	90.0°
C8	C9	C10	H10	179.5°	90.0°
C9	C8	C16	H16	179.9°	90.0°
C9	C10	C11	H10	180.0°	90.0°
C9	C10	C11	N12	176.8°	90.0°
C9	C10	C11	C15	0.8°	90.0°
C10	C9	C8	C16	0.1°	90.0°
C10	C11	N12	C15	177.7°	90.0°
C10	C11	N12	O13	163.2°	90.0°
C10	C11	N12	O14	19.7°	90.0°
C10	C11	C15	C16	0.8°	90.0°
C10	C11	C15	H15	179.2°	90.0°
C11	C10	C9	H9	179.6°	90.0°
C11	N12	O13	O14	177.0°	90.0°
N12	C11	C15	C16	176.8°	90.0°
N12	C11	C15	H15	3.2°	90.0°
N12	C11	C10	H10	3.2°	90.0°
O13	N12	C11	C15	14.5°	90.0°
O14	N12	C11	C15	162.6°	90.0°
C11	C15	C16	H15	180.0°	90.0°
C11	C15	C16	C8	0.4°	90.0°
C15	C11	C10	H10	179.2°	90.0°
C11	C15	C16	H16	179.6°	90.0°
C15	C16	C8	H16	180.0°	90.0°
O17	S7	C8	C16	21.6°	90.0°
O17	S7	N6	H6	57.7°	90.0°
O18	S7	C8	C16	152.0°	90.0°
O18	S7	N6	H6	71.8°	90.0°
C4	C19	C20	C24	176.8°	90.0°
C4	C19	C20	C21	177.7°	90.0°
C4	C19	C24	C23	178.3°	90.0°
C4	C19	C24	B2	3.6°	90.0°
C19	C4	C5	H5A	177.9°	90.0°
C19	C4	C5	H5B	58.2°	90.0°
C4	C19	C20	H20	2.3°	90.0°
C19	C20	C21	H20	180.0°	90.0°
C19	C20	C21	C22	0.5°	90.0°
C20	C19	C24	C23	1.1°	90.0°
C20	C19	C24	B2	173.6°	90.0°
C20	C19	C4	H4	73.3°	90.0°
C19	C20	C21	H21	179.5°	90.0°
C20	C21	C22	H21	180.0°	90.0°
C20	C21	C22	C23	0.2°	90.0°
C21	C20	C19	C24	0.9°	90.0°
C20	C21	C22	H22	179.9°	90.0°
C21	C22	C23	H22	180.0°	90.0°
C21	C22	C23	C24	0.3°	90.0°
C22	C21	C20	H20	179.5°	90.0°
C21	C22	C23	H23	179.7°	90.0°
C22	C23	C24	H23	180.0°	90.0°
C22	C23	C24	B2	172.2°	90.0°
C22	C23	C24	C19	0.8°	90.0°
C23	C22	C21	H21	179.8°	90.0°
C23	C24	B2	C19	173.5°	90.0°
C24	C23	C22	H22	179.7°	90.0°
B2	C24	C23	H23	7.8°	90.0°
C24	B2	O1	H1	113.4°	90.0°
C8	C16	C15	H15	179.7°	90.0°
C16	C8	C9	H9	179.9°	90.0°
C24	C19	C4	H4	109.7°	90.0°
C24	C19	C20	H20	179.1°	90.0°
C19	C24	C23	H23	179.3°	90.0°
H15	C15	C16	H16	0.4°	90.0°
H10	C10	C9	H9	0.4°	90.0°
H5A	C5	C4	H4	58.6°	90.0°
H5A	C5	N6	H6	157.4°	90.0°
H5B	C5	C4	H4	61.1°	90.0°
H5B	C5	N6	H6	82.9°	90.0°
H20	C20	C21	H21	0.5°	90.0°
H21	C21	C22	H22	0.1°	90.0°
H22	C22	C23	H23	0.3°	90.0°

Release date:	2024-11-20
Definition date:	2023-11-08
Last modified:	2024-11-15
Release status:	REL
Processing site:	PDBE
Derived from:	8R30