A1B9N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.47Å	1.47Å
C	C1	sing	1.51Å	1.51Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
CL	C3	sing	1.74Å	1.75Å
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.40Å	1.39Å	Aromatic
C5	C6	sing	1.48Å	1.49Å
C6	O	doub	1.22Å	1.23Å
N1	C6	sing	1.35Å	1.35Å
C7	N1	sing	1.40Å	1.42Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.48Å	1.48Å
C12	N2	sing	1.34Å	1.35Å	Aromatic
N2	N3	doub	1.29Å	1.32Å	Aromatic
N3	N4	sing	1.29Å	1.31Å	Aromatic
N4	N5	sing	1.29Å	1.33Å	Aromatic
N5	C12	doub	1.32Å	1.33Å	Aromatic
C11	C13	doub	1.39Å	1.39Å	Aromatic
C13	C7	sing	1.39Å	1.39Å	Aromatic
C14	C5	sing	1.40Å	1.39Å	Aromatic
C1	C14	doub	1.38Å	1.39Å	Aromatic
N1	H7	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
N	H1	sing	1.01Å	1.00Å
N	H13	sing	1.01Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
N4	H	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	110.1°	109.5°
N	C	H3	109.3°	109.5°
N	C	H4	109.3°	109.4°
C	N	H1	109.5°	111.0°
C	N	H13	109.4°	111.0°
C	C1	C2	120.7°	119.9°
C	C1	C14	120.0°	119.9°
C1	C	H3	109.3°	109.5°
C1	C	H4	109.3°	109.4°
C1	C2	C3	119.6°	120.3°
C2	C1	C14	119.2°	120.2°
C1	C2	H5	120.2°	119.9°
C2	C3	CL	119.2°	120.0°
C2	C3	C4	121.7°	120.1°
C3	C2	H5	120.2°	119.8°
CL	C3	C4	119.1°	119.9°
C3	C4	C5	119.1°	119.8°
C3	C4	H6	120.5°	120.1°
C4	C5	C6	120.3°	120.1°
C4	C5	C14	119.7°	119.7°
C5	C4	H6	120.4°	120.0°
C5	C6	O	120.9°	120.0°
C5	C6	N1	115.9°	120.0°
C6	C5	C14	120.0°	120.1°
O	C6	N1	123.2°	120.0°
C6	N1	C7	126.3°	120.0°
C6	N1	H7	116.9°	119.9°
N1	C7	C8	120.3°	120.0°
N1	C7	C13	119.9°	120.0°
C7	N1	H7	116.9°	120.0°
C7	C8	C9	119.9°	120.2°
C8	C7	C13	119.8°	120.0°
C7	C8	H8	120.1°	119.9°
C8	C9	C10	120.4°	120.2°
C9	C8	H8	120.1°	120.0°
C8	C9	H9	119.8°	119.9°
C9	C10	C11	120.3°	120.0°
C9	C10	H10	119.9°	120.0°
C10	C9	H9	119.8°	119.9°
C10	C11	C12	120.6°	120.1°
C10	C11	C13	119.2°	119.8°
C11	C10	H10	119.9°	120.0°
C11	C12	N2	123.9°	126.7°
C11	C12	N5	122.4°	126.7°
C12	C11	C13	119.8°	120.1°
C12	N2	N3	105.1°	107.3°
N2	C12	N5	113.2°	106.6°
N2	N3	N4	106.7°	108.9°
N3	N4	N5	114.3°	109.3°
N3	N4	H	122.9°	125.3°
N4	N5	C12	100.7°	107.8°
N5	N4	H	122.8°	125.3°
C11	C13	C7	120.5°	119.8°
C11	C13	H11	119.8°	120.0°
C7	C13	H11	119.8°	120.1°
C5	C14	C1	120.7°	119.9°
C5	C14	H12	119.7°	120.1°
C1	C14	H12	119.6°	120.0°
H3	C	H4	109.5°	109.5°
H1	N	H13	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	H3	120.1°	120.0°
N	C	C1	H4	120.1°	119.9°
N	C	C1	C2	71.5°	90.0°
N	C	C1	C14	109.2°	89.8°
N	C	H3	H4	119.7°	120.0°
C	N	H1	H13	120.0°	124.0°
C	C1	C2	C14	179.3°	179.8°
C	C1	C2	C3	179.0°	180.0°
C	C1	C14	C5	178.6°	179.8°
C	C1	C2	H5	1.0°	0.0°
C	C1	C14	H12	1.4°	0.2°
C1	C	H3	H4	119.7°	120.0°
C1	C	N	H1	180.0°	56.1°
C1	C	N	H13	60.0°	180.0°
C1	C2	C3	H5	180.0°	179.9°
C1	C2	C3	CL	176.1°	180.0°
C1	C2	C3	C4	1.0°	0.1°
C2	C1	C14	C5	0.7°	0.5°
C2	C1	C14	H12	179.3°	179.9°
C2	C1	C	H3	48.6°	150.0°
C2	C1	C	H4	168.4°	30.0°
C2	C3	CL	C4	177.1°	179.9°
C2	C3	C4	C5	1.8°	0.1°
C3	C2	C1	C14	0.3°	0.3°
C2	C3	C4	H6	178.2°	179.7°
CL	C3	C4	C5	175.2°	180.0°
CL	C3	C4	H6	4.8°	0.3°
CL	C3	C2	H5	3.9°	0.1°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	176.2°	179.7°
C3	C4	C5	C14	1.4°	0.3°
C4	C3	C2	H5	179.0°	180.0°
C4	C5	C6	C14	177.6°	180.0°
C4	C5	C6	O	146.4°	180.0°
C4	C5	C6	N1	32.8°	0.0°
C4	C5	C14	C1	0.1°	0.5°
C4	C5	C14	H12	179.9°	179.9°
C5	C6	O	N1	179.1°	180.0°
C5	C6	N1	C7	179.7°	174.8°
C6	C5	C14	C1	177.5°	179.5°
C5	C6	N1	H7	0.3°	5.3°
C6	C5	C4	H6	3.8°	0.0°
C6	C5	C14	H12	2.5°	0.1°
O	C6	N1	C7	0.6°	5.2°
O	C6	C5	C14	31.2°	0.0°
O	C6	N1	H7	179.4°	174.7°
C6	N1	C7	H7	180.0°	179.8°
C6	N1	C7	C8	135.1°	146.7°
C6	N1	C7	C13	43.1°	33.6°
N1	C6	C5	C14	149.7°	180.0°
N1	C7	C8	C13	178.1°	179.8°
N1	C7	C8	C9	177.5°	179.9°
N1	C7	C13	C11	178.6°	180.0°
N1	C7	C8	H8	2.5°	0.0°
N1	C7	C13	H11	1.4°	0.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.4°	0.1°
C8	C7	C13	C11	0.4°	0.3°
C8	C7	N1	H7	45.0°	33.2°
C8	C7	C13	H11	179.6°	179.8°
C7	C8	C9	H9	179.6°	180.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	1.0°	0.2°
C9	C8	C7	C13	0.6°	0.3°
C8	C9	C10	H10	179.1°	179.9°
C9	C10	C11	H10	180.0°	179.7°
C9	C10	C11	C12	171.4°	180.0°
C9	C10	C11	C13	2.0°	0.2°
C10	C9	C8	H8	179.6°	180.0°
C10	C11	C12	C13	173.3°	179.8°
C10	C11	C12	N2	161.8°	180.0°
C10	C11	C12	N5	10.5°	0.1°
C10	C11	C13	C7	1.7°	0.0°
C10	C11	C13	H11	178.3°	180.0°
C11	C10	C9	H9	179.0°	179.8°
C11	C12	N2	N5	173.0°	180.0°
C11	C12	N2	N3	171.4°	180.0°
C11	C12	N5	N4	171.5°	180.0°
C12	C11	C13	C7	171.7°	179.8°
C12	C11	C10	H10	8.6°	0.3°
C12	C11	C13	H11	8.3°	0.2°
C12	N2	N3	N4	0.8°	0.0°
N2	C12	N5	N4	1.5°	0.1°
N2	C12	C11	C13	11.5°	0.2°
N2	N3	N4	N5	0.1°	0.1°
N3	N2	C12	N5	1.6°	0.0°
N2	N3	N4	H	179.8°	180.0°
N3	N4	N5	H	180.0°	179.9°
N3	N4	N5	C12	1.0°	0.1°
N5	C12	C11	C13	176.1°	179.7°
C12	N5	N4	H	179.0°	180.0°
C11	C13	C7	H11	180.0°	180.0°
C13	C11	C10	H10	178.0°	179.9°
C13	C7	N1	H7	136.9°	146.6°
C13	C7	C8	H8	179.4°	179.8°
C5	C14	C1	H12	180.0°	179.6°
C14	C5	C4	H6	178.6°	179.9°
C14	C1	C2	H5	179.7°	179.8°
C14	C1	C	H3	130.6°	30.2°
C14	C1	C	H4	10.8°	150.3°
H8	C8	C9	H9	0.4°	0.1°
H10	C10	C9	H9	0.9°	0.1°
H3	C	N	H1	59.9°	64.0°
H3	C	N	H13	60.1°	60.0°
H4	C	N	H1	59.9°	176.0°
H4	C	N	H13	179.9°	60.0°

Release date:	2025-04-23
Definition date:	2025-04-11
Last modified:	2025-04-18
Release status:	REL
Processing site:	RCSB
Derived from:	7I9P