A1A5E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C14	doub	1.21Å	1.25Å
O4	C14	sing	1.34Å	1.25Å
C14	C2	sing	1.51Å	1.54Å
C3	C2	sing	1.53Å	1.55Å
C3	N1	sing	1.46Å	1.45Å
O1	C4	doub	1.22Å	1.23Å
C2	C1	sing	1.53Å	1.54Å
N1	C4	sing	1.35Å	1.35Å
C4	C5	sing	1.48Å	1.50Å
C5	C13	doub	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.40Å	1.42Å	Aromatic
C13	C12	sing	1.38Å	1.41Å	Aromatic
C6	C7	doub	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.51Å	1.52Å
C12	C8	doub	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.53Å	1.54Å
C7	C8	sing	1.39Å	1.41Å	Aromatic
C8	N2	sing	1.39Å	1.41Å
C10	C9	sing	1.51Å	1.54Å
N2	C9	sing	1.35Å	1.34Å
C9	O2	doub	1.21Å	1.23Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C10	H12	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
O4	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C14	O4	124.7°	120.0°
O3	C14	C2	118.1°	120.0°
O4	C14	C2	117.1°	120.0°
C14	O4	H16	109.5°	117.1°
C14	C2	C3	112.3°	109.5°
C14	C2	C1	111.4°	109.5°
C14	C2	H1	107.1°	109.5°
C2	C3	N1	113.0°	109.5°
C3	C2	C1	111.7°	109.5°
C3	C2	H1	107.0°	109.5°
C2	C3	H5	108.6°	109.5°
C2	C3	H6	108.6°	109.5°
C3	N1	C4	125.2°	120.0°
N1	C3	H5	108.6°	109.5°
N1	C3	H6	108.6°	109.5°
C3	N1	H7	117.4°	120.0°
O1	C4	N1	123.9°	120.0°
O1	C4	C5	120.2°	120.1°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H4	109.5°	109.5°
C1	C2	H1	107.1°	109.5°
N1	C4	C5	116.0°	120.0°
C4	N1	H7	117.4°	120.0°
C4	C5	C13	120.0°	120.0°
C4	C5	C6	120.9°	120.1°
C13	C5	C6	119.1°	119.8°
C5	C13	C12	120.3°	119.9°
C5	C13	H15	119.8°	120.1°
C5	C6	C7	120.6°	120.0°
C5	C6	H8	119.7°	120.0°
C13	C12	C11	119.6°	120.1°
C13	C12	C8	120.0°	120.1°
C12	C13	H15	119.9°	120.0°
C6	C7	C8	120.0°	120.1°
C7	C6	H8	119.7°	120.0°
C6	C7	H9	120.0°	120.0°
C11	C12	C8	120.4°	119.9°
C12	C11	C10	116.0°	109.5°
C12	C11	H13	107.8°	109.5°
C12	C11	H14	107.8°	109.5°
C12	C8	C7	120.0°	120.1°
C12	C8	N2	121.2°	119.8°
C11	C10	C9	117.0°	109.8°
C11	C10	H12	107.6°	109.4°
C11	C10	H11	107.5°	109.4°
C10	C11	H13	107.8°	109.4°
C10	C11	H14	107.8°	109.5°
C7	C8	N2	118.8°	120.1°
C8	C7	H9	120.0°	119.9°
C8	N2	C9	125.1°	120.6°
C8	N2	H10	117.5°	119.7°
C10	C9	N2	119.6°	120.8°
C10	C9	O2	119.1°	119.6°
C9	C10	H12	107.5°	109.4°
C9	C10	H11	107.6°	109.4°
N2	C9	O2	121.3°	119.6°
C9	N2	H10	117.5°	119.7°
H3	C1	H2	109.5°	109.4°
H3	C1	H4	109.5°	109.5°
H2	C1	H4	109.5°	109.5°
H5	C3	H6	109.5°	109.4°
H12	C10	H11	109.5°	109.4°
H13	C11	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C14	O4	C2	180.0°	179.9°
O3	C14	C2	C3	31.3°	0.0°
O3	C14	C2	C1	157.3°	120.0°
O3	C14	C2	H1	85.9°	120.0°
O3	C14	O4	H16	0.0°	0.1°
O4	C14	C2	C3	148.7°	180.0°
O4	C14	C2	C1	22.6°	60.0°
O4	C14	C2	H1	94.1°	60.1°
C14	C2	C3	C1	125.9°	120.0°
C14	C2	C3	H1	117.2°	120.0°
C14	C2	C3	N1	155.3°	175.0°
C14	C2	C1	H1	116.7°	120.0°
C14	C2	C1	H3	180.0°	60.0°
C14	C2	C1	H2	60.0°	179.9°
C14	C2	C1	H4	60.0°	60.0°
C14	C2	C3	H5	84.1°	65.0°
C14	C2	C3	H6	34.8°	54.9°
C2	C14	O4	H16	180.0°	180.0°
C2	C3	N1	H5	120.5°	120.0°
C2	C3	N1	H6	120.5°	120.0°
C3	C2	C1	H1	116.9°	120.0°
C2	C3	N1	C4	154.7°	180.0°
C3	C2	C1	H3	53.6°	60.0°
C3	C2	C1	H2	173.6°	60.0°
C3	C2	C1	H4	66.4°	180.0°
C2	C3	H5	H6	118.4°	120.0°
C2	C3	N1	H7	25.3°	0.0°
C3	N1	C4	O1	0.1°	0.0°
N1	C3	C2	C1	78.8°	65.0°
C3	N1	C4	H7	180.0°	180.0°
C3	N1	C4	C5	179.7°	180.0°
N1	C3	C2	H1	38.2°	55.0°
N1	C3	H5	H6	118.4°	120.0°
O1	C4	N1	C5	179.5°	180.0°
O1	C4	C5	C13	8.1°	0.0°
O1	C4	C5	C6	171.3°	179.7°
O1	C4	N1	H7	179.9°	180.0°
C2	C1	H3	H2	120.0°	120.0°
C2	C1	H3	H4	120.0°	120.0°
C2	C1	H2	H4	120.0°	120.1°
C1	C2	C3	H5	41.7°	55.0°
C1	C2	C3	H6	160.7°	175.0°
N1	C4	C5	C13	172.3°	180.0°
N1	C4	C5	C6	8.2°	0.3°
C4	N1	C3	H5	84.8°	60.0°
C4	N1	C3	H6	34.1°	60.0°
C4	C5	C13	C6	179.5°	179.7°
C4	C5	C13	C12	179.8°	179.7°
C4	C5	C6	C7	180.0°	180.0°
C4	C5	C6	H8	0.0°	0.1°
C4	C5	C13	H15	0.2°	0.0°
C5	C4	N1	H7	0.4°	0.0°
C5	C13	C12	H15	180.0°	179.7°
C13	C5	C6	C7	0.5°	0.3°
C5	C13	C12	C11	179.8°	179.8°
C5	C13	C12	C8	0.1°	0.5°
C13	C5	C6	H8	179.5°	179.8°
C6	C5	C13	C12	0.3°	0.6°
C5	C6	C7	H8	180.0°	179.9°
C5	C6	C7	C8	0.3°	0.0°
C5	C6	C7	H9	179.7°	180.0°
C6	C5	C13	H15	179.7°	179.7°
C13	C12	C11	C8	179.9°	179.7°
C13	C12	C11	C10	173.0°	146.3°
C13	C12	C8	C7	0.4°	0.3°
C13	C12	C8	N2	179.7°	179.8°
C13	C12	C11	H13	52.1°	26.4°
C13	C12	C11	H14	66.0°	93.7°
C6	C7	C8	C12	0.2°	0.0°
C6	C7	C8	H9	180.0°	179.9°
C6	C7	C8	N2	179.5°	180.0°
C12	C11	C10	H13	120.9°	120.0°
C12	C11	C10	H14	120.9°	120.0°
C11	C12	C8	C7	179.5°	180.0°
C11	C12	C8	N2	0.2°	0.1°
C12	C11	C10	C9	9.8°	48.6°
C12	C11	C10	H12	111.2°	168.7°
C12	C11	C10	H11	130.9°	71.5°
C12	C11	H13	H14	117.0°	120.0°
C11	C12	C13	H15	0.2°	0.0°
C8	C12	C11	C10	6.9°	34.0°
C12	C8	C7	N2	179.3°	179.9°
C12	C8	N2	C9	3.7°	18.5°
C12	C8	C7	H9	179.8°	180.0°
C8	C12	C11	H13	127.8°	153.9°
C8	C12	C11	H14	114.1°	86.0°
C8	C12	C13	H15	179.9°	179.8°
C12	C8	N2	H10	176.3°	161.5°
C11	C10	C9	H12	121.1°	120.1°
C11	C10	C9	H11	121.1°	120.0°
C11	C10	C9	N2	6.7°	35.2°
C11	C10	C9	O2	173.5°	144.8°
C11	C10	H12	H11	116.6°	119.8°
C10	C11	H13	H14	117.1°	120.0°
C7	C8	N2	C9	175.6°	161.5°
C8	C7	C6	H8	179.8°	180.0°
C7	C8	N2	H10	4.4°	18.6°
C8	N2	C9	C10	0.2°	0.8°
C8	N2	C9	H10	180.0°	179.9°
C8	N2	C9	O2	179.6°	179.2°
N2	C8	C7	H9	0.5°	0.1°
C10	C9	N2	O2	179.8°	180.0°
C9	C10	H12	H11	116.6°	119.8°
C9	C10	C11	H13	130.8°	168.5°
C9	C10	C11	H14	111.1°	71.4°
C10	C9	N2	H10	179.8°	179.3°
N2	C9	C10	H12	114.4°	155.3°
N2	C9	C10	H11	127.8°	84.8°
O2	C9	C10	H12	65.4°	24.7°
O2	C9	C10	H11	52.4°	95.1°
O2	C9	N2	H10	0.4°	0.7°
H3	C1	H2	H4	120.0°	120.0°
H3	C1	C2	H1	63.3°	180.0°
H2	C1	C2	H1	56.7°	60.0°
H4	C1	C2	H1	176.7°	60.0°
H1	C2	C3	H5	158.7°	175.0°
H1	C2	C3	H6	82.4°	65.0°
H5	C3	N1	H7	95.2°	120.0°
H6	C3	N1	H7	145.9°	120.0°
H8	C6	C7	H9	0.2°	0.1°
H12	C10	C11	H13	9.7°	71.4°
H12	C10	C11	H14	127.8°	48.7°
H11	C10	C11	H13	108.1°	48.5°
H11	C10	C11	H14	10.0°	168.5°

Release date:	2025-06-11
Definition date:	2024-09-09
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HCJ