A1H53

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O9	B8	sing	1.42Å	1.36Å
C6	C7	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C7	C2	sing	1.38Å	1.41Å	Aromatic
B8	C5	sing	1.57Å	1.56Å
B8	O10	sing	1.42Å	1.36Å
C5	C4	doub	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C1	N13	sing	1.46Å	1.42Å
N13	C14	sing	1.40Å	1.39Å
C4	C3	sing	1.38Å	1.40Å	Aromatic
C14	C19	doub	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C19	C18	sing	1.38Å	1.37Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	S20	sing	1.76Å	1.75Å
N23	S20	sing	1.66Å	1.59Å
O22	S20	doub	1.42Å	1.46Å
S20	O21	doub	1.42Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
O9	H7	sing	0.97Å	0.95Å
O10	H8	sing	0.97Å	0.95Å
N13	H9	sing	0.97Å	1.00Å
C15	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å
N23	H14	sing	0.97Å	1.00Å
N23	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	B8	C5	118.5°	120.0°
O9	B8	O10	119.4°	120.0°
B8	O9	H7	109.5°	114.0°
C7	C6	C5	119.9°	119.9°
C6	C7	C2	122.2°	120.1°
C7	C6	H5	120.0°	120.1°
C6	C7	H6	118.9°	119.9°
C6	C5	B8	120.0°	120.1°
C6	C5	C4	117.7°	119.7°
C5	C6	H5	120.0°	120.0°
C7	C2	C1	119.9°	119.9°
C7	C2	C3	118.1°	120.2°
C2	C7	H6	118.9°	120.0°
C5	B8	O10	121.9°	120.0°
B8	C5	C4	122.3°	120.1°
B8	O10	H8	109.5°	114.0°
C5	C4	C3	122.5°	119.9°
C5	C4	H4	118.7°	120.0°
C1	C2	C3	120.7°	119.9°
C2	C1	N13	108.6°	109.5°
C2	C1	H1	109.7°	109.5°
C2	C1	H2	109.7°	109.5°
C2	C3	C4	118.8°	120.2°
C2	C3	H3	120.6°	119.9°
C1	N13	C14	123.4°	120.0°
N13	C1	H1	109.7°	109.5°
N13	C1	H2	109.7°	109.5°
C1	N13	H9	105.9°	120.0°
N13	C14	C19	119.3°	120.1°
N13	C14	C15	121.8°	120.1°
C14	N13	H9	105.9°	120.0°
C4	C3	H3	120.6°	119.9°
C3	C4	H4	118.7°	120.1°
C19	C14	C15	118.8°	119.9°
C14	C19	C18	120.2°	119.9°
C14	C19	H13	119.9°	120.1°
C14	C15	C16	120.1°	119.9°
C14	C15	H10	119.9°	120.1°
C19	C18	C17	121.9°	120.1°
C19	C18	H12	119.0°	120.0°
C18	C19	H13	119.9°	120.0°
C15	C16	C17	121.3°	120.1°
C16	C15	H10	119.9°	120.1°
C15	C16	H11	119.3°	119.9°
C18	C17	C16	117.7°	120.1°
C18	C17	S20	122.2°	119.9°
C17	C18	H12	119.1°	120.0°
C16	C17	S20	120.1°	120.0°
C17	C16	H11	119.4°	119.9°
C17	S20	N23	108.0°	107.2°
C17	S20	O22	105.2°	106.3°
C17	S20	O21	106.4°	106.4°
N23	S20	O22	109.5°	106.4°
N23	S20	O21	109.0°	106.4°
S20	N23	H14	109.5°	120.0°
S20	N23	H15	109.5°	120.0°
O22	S20	O21	118.3°	123.2°
H1	C1	H2	109.5°	109.5°
H14	N23	H15	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	B8	C5	C6	23.3°	0.1°
O9	B8	C5	O10	174.5°	179.9°
O9	B8	C5	C4	155.0°	180.0°
O9	B8	O10	H8	180.0°	0.1°
C7	C6	C5	H5	180.0°	179.5°
C6	C7	C2	H6	180.0°	179.5°
C7	C6	C5	B8	177.5°	179.8°
C7	C6	C5	C4	0.9°	0.3°
C6	C7	C2	C1	175.9°	179.8°
C6	C7	C2	C3	8.9°	0.5°
C5	C6	C7	C2	4.1°	0.5°
C6	C5	B8	C4	178.3°	179.9°
C6	C5	B8	O10	162.2°	180.0°
C6	C5	C4	C3	2.8°	0.0°
C6	C5	C4	H4	177.2°	180.0°
C5	C6	C7	H6	175.9°	180.0°
C7	C2	C1	C3	166.6°	179.8°
C7	C2	C1	N13	80.3°	90.3°
C7	C2	C3	C4	10.5°	0.2°
C7	C2	C1	H1	39.6°	29.7°
C7	C2	C1	H2	159.9°	149.8°
C7	C2	C3	H3	169.5°	179.7°
C2	C7	C6	H5	175.9°	180.0°
B8	C5	C4	C3	175.5°	180.0°
B8	C5	C4	H4	4.5°	0.0°
B8	C5	C6	H5	2.5°	0.3°
C5	B8	O9	H7	180.0°	180.0°
C5	B8	O10	H8	5.5°	180.0°
O10	B8	C5	C4	19.5°	0.1°
O10	B8	O9	H7	5.3°	0.1°
C5	C4	C3	C2	7.8°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	H3	172.2°	180.0°
C4	C5	C6	H5	179.1°	179.7°
C2	C1	N13	H1	119.9°	120.0°
C2	C1	N13	H2	119.8°	120.0°
C2	C1	N13	C14	160.5°	180.0°
C1	C2	C3	C4	177.3°	180.0°
C2	C1	H1	H2	120.4°	120.0°
C1	C2	C3	H3	2.7°	0.0°
C1	C2	C7	H6	4.1°	0.2°
C2	C1	N13	H9	38.6°	0.0°
C3	C2	C1	N13	86.3°	90.0°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C1	H1	153.8°	150.0°
C3	C2	C1	H2	33.5°	30.0°
C2	C3	C4	H4	172.2°	180.0°
C3	C2	C7	H6	171.1°	180.0°
C1	N13	C14	H9	121.9°	180.0°
C1	N13	C14	C19	172.8°	180.0°
C1	N13	C14	C15	9.1°	0.3°
N13	C1	H1	H2	120.4°	120.0°
N13	C14	C19	C15	178.2°	179.8°
N13	C14	C19	C18	177.4°	179.8°
N13	C14	C15	C16	178.6°	180.0°
C14	N13	C1	H1	79.6°	60.0°
C14	N13	C1	H2	40.7°	60.0°
N13	C14	C15	H10	1.4°	0.0°
N13	C14	C19	H13	2.6°	0.0°
C14	C19	C18	H13	180.0°	179.8°
C19	C14	C15	C16	0.5°	0.2°
C14	C19	C18	C17	1.5°	0.5°
C19	C14	N13	H9	65.2°	0.0°
C19	C14	C15	H10	179.5°	179.8°
C14	C19	C18	H12	178.5°	179.7°
C15	C14	C19	C18	0.7°	0.5°
C14	C15	C16	H10	180.0°	180.0°
C14	C15	C16	C17	1.0°	0.1°
C15	C14	N13	H9	112.9°	179.8°
C14	C15	C16	H11	179.0°	180.0°
C15	C14	C19	H13	179.3°	179.7°
C19	C18	C17	H12	180.0°	179.8°
C19	C18	C17	C16	1.0°	0.2°
C19	C18	C17	S20	179.5°	179.8°
C15	C16	C17	C18	0.2°	0.1°
C15	C16	C17	H11	180.0°	179.9°
C15	C16	C17	S20	178.2°	180.0°
C18	C17	C16	S20	178.5°	179.9°
C18	C17	S20	N23	130.9°	90.0°
C18	C17	S20	O22	14.0°	156.4°
C18	C17	S20	O21	112.3°	23.6°
C18	C17	C16	H11	179.8°	180.0°
C17	C18	C19	H13	178.5°	179.7°
C16	C17	S20	N23	50.7°	89.9°
C16	C17	S20	O22	167.6°	23.6°
C16	C17	S20	O21	66.2°	156.5°
C17	C16	C15	H10	179.0°	179.9°
C16	C17	C18	H12	179.0°	180.0°
C17	S20	N23	O22	114.0°	113.5°
C17	S20	N23	O21	115.2°	113.5°
C17	S20	O22	O21	118.6°	122.9°
S20	C17	C16	H11	1.7°	0.1°
S20	C17	C18	H12	0.6°	0.0°
C17	S20	N23	H14	180.0°	150.0°
C17	S20	N23	H15	60.0°	30.0°
N23	S20	O22	O21	125.6°	123.0°
S20	N23	H14	H15	120.0°	180.0°
O22	S20	N23	H14	66.0°	96.5°
O22	S20	N23	H15	54.0°	83.5°
O21	S20	N23	H14	64.8°	36.5°
O21	S20	N23	H15	175.2°	143.5°
H1	C1	N13	H9	158.5°	120.0°
H2	C1	N13	H9	81.2°	120.0°
H3	C3	C4	H4	7.8°	0.0°
H5	C6	C7	H6	4.1°	0.5°
H10	C15	C16	H11	1.0°	0.0°
H12	C18	C19	H13	1.5°	0.0°

Release date:	2025-03-26
Definition date:	2024-03-12
Last modified:	2025-03-21
Release status:	REL
Processing site:	PDBE
Derived from:	9EN8