A1B08

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.49Å
C1	N	sing	1.46Å	1.46Å
N	C2	sing	1.35Å	1.34Å
O	C2	doub	1.22Å	1.24Å
C2	C3	sing	1.48Å	1.50Å
C3	C4	sing	1.40Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.40Å	Aromatic
C7	N1	sing	1.40Å	1.43Å
N1	C8	sing	1.35Å	1.38Å
O1	C8	doub	1.22Å	1.21Å
C8	N2	sing	1.35Å	1.37Å
N2	C9	sing	1.47Å	1.48Å
C9	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.55Å
C12	C13	sing	1.51Å	1.52Å
N3	C13	sing	1.35Å	1.33Å
C13	O2	doub	1.21Å	1.24Å
C14	C12	sing	1.53Å	1.53Å
N2	C14	sing	1.47Å	1.47Å
C15	C7	sing	1.39Å	1.40Å	Aromatic
C3	C15	doub	1.39Å	1.40Å	Aromatic
N1	H10	sing	0.97Å	1.00Å
N3	H18	sing	0.97Å	1.00Å
N3	H17	sing	0.97Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.08Å	1.08Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C15	H21	sing	1.08Å	1.08Å
C12	H	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å
N	H6	sing	0.97Å	1.00Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	112.0°	109.5°
C	C1	H4	108.9°	109.4°
C	C1	H5	108.8°	109.5°
C1	C	H1	109.5°	109.4°
C1	C	H2	109.5°	109.5°
C1	C	H3	109.5°	109.5°
C1	N	C2	121.9°	120.0°
C1	N	H6	119.0°	120.0°
N	C1	H4	108.8°	109.4°
N	C1	H5	108.9°	109.5°
N	C2	O	121.4°	119.9°
N	C2	C3	117.2°	120.0°
C2	N	H6	119.1°	120.0°
O	C2	C3	121.4°	120.0°
C2	C3	C4	118.1°	120.1°
C2	C3	C15	122.9°	120.1°
C3	C4	C5	120.5°	120.0°
C4	C3	C15	119.0°	119.8°
C3	C4	H7	119.8°	120.0°
C4	C5	C6	120.5°	120.2°
C5	C4	H7	119.8°	120.0°
C4	C5	H8	119.8°	119.9°
C5	C6	C7	119.7°	120.2°
C6	C5	H8	119.7°	119.9°
C5	C6	H9	120.1°	119.9°
C6	C7	N1	114.4°	120.0°
C6	C7	C15	119.4°	120.0°
C7	C6	H9	120.1°	119.9°
C7	N1	C8	125.1°	120.0°
N1	C7	C15	126.2°	120.0°
C7	N1	H10	117.5°	120.0°
N1	C8	O1	121.6°	120.0°
N1	C8	N2	117.0°	120.0°
C8	N1	H10	117.5°	120.0°
O1	C8	N2	121.1°	120.0°
C8	N2	C9	123.7°	120.7°
C8	N2	C14	120.4°	120.6°
N2	C9	C10	111.1°	108.8°
C9	N2	C14	115.9°	118.7°
N2	C9	H11	109.1°	109.5°
N2	C9	H12	109.1°	109.7°
C9	C10	C11	111.1°	109.3°
C9	C10	H13	109.1°	109.5°
C9	C10	H14	109.1°	109.5°
C10	C9	H11	109.1°	109.6°
C10	C9	H12	109.1°	109.6°
C10	C11	C12	110.0°	109.5°
C11	C10	H13	109.1°	109.5°
C11	C10	H14	109.1°	109.5°
C10	C11	H15	109.3°	109.4°
C10	C11	H16	109.4°	109.5°
C11	C12	C13	114.1°	109.5°
C11	C12	C14	106.7°	109.4°
C11	C12	H	107.8°	109.5°
C12	C11	H15	109.3°	109.4°
C12	C11	H16	109.3°	109.5°
C12	C13	N3	116.6°	120.0°
C12	C13	O2	121.5°	120.0°
C13	C12	C14	112.1°	109.5°
C13	C12	H	108.1°	109.5°
N3	C13	O2	121.8°	120.0°
C13	N3	H18	120.0°	120.0°
C13	N3	H17	120.0°	120.0°
C12	C14	N2	112.2°	108.8°
C14	C12	H	107.9°	109.6°
C12	C14	H19	108.8°	109.6°
C12	C14	H20	108.8°	109.6°
N2	C14	H19	108.8°	109.6°
N2	C14	H20	108.8°	109.6°
C7	C15	C3	120.8°	119.8°
C7	C15	H21	119.6°	120.1°
C3	C15	H21	119.6°	120.1°
H18	N3	H17	120.0°	120.0°
H13	C10	H14	109.5°	109.5°
H15	C11	H16	109.5°	109.5°
H11	C9	H12	109.4°	109.6°
H19	C14	H20	109.5°	109.6°
H4	C1	H5	109.5°	109.5°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.4°	109.5°
H2	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	H4	120.4°	120.0°
C	C1	N	H5	120.4°	120.0°
C	C1	N	C2	133.2°	180.0°
C	C1	N	H6	46.8°	0.0°
C	C1	H4	H5	118.8°	120.0°
C1	C	H1	H2	120.0°	120.0°
C1	C	H1	H3	120.0°	120.0°
C1	C	H2	H3	120.0°	120.0°
C1	N	C2	H6	180.0°	179.9°
C1	N	C2	O	2.8°	0.1°
C1	N	C2	C3	177.3°	180.0°
N	C1	H4	H5	118.9°	120.0°
N	C1	C	H1	180.0°	60.0°
N	C1	C	H2	60.0°	60.0°
N	C1	C	H3	60.0°	180.0°
N	C2	O	C3	180.0°	180.0°
N	C2	C3	C4	154.5°	0.0°
N	C2	C3	C15	25.8°	179.4°
C2	N	C1	H4	106.4°	60.1°
C2	N	C1	H5	12.9°	60.0°
O	C2	C3	C4	25.5°	180.0°
O	C2	C3	C15	154.3°	0.6°
O	C2	N	H6	177.2°	180.0°
C2	C3	C4	C15	179.8°	179.4°
C2	C3	C4	C5	179.2°	180.0°
C2	C3	C15	C7	179.8°	180.0°
C2	C3	C4	H7	0.8°	0.3°
C2	C3	C15	H21	0.1°	0.3°
C3	C2	N	H6	2.7°	0.0°
C3	C4	C5	H7	180.0°	179.7°
C3	C4	C5	C6	0.9°	0.3°
C4	C3	C15	C7	0.1°	0.6°
C3	C4	C5	H8	179.1°	179.7°
C4	C3	C15	H21	179.9°	179.7°
C4	C5	C6	H8	180.0°	180.0°
C4	C5	C6	C7	0.3°	0.0°
C5	C4	C3	C15	1.1°	0.6°
C4	C5	C6	H9	179.7°	180.0°
C5	C6	C7	H9	180.0°	180.0°
C5	C6	C7	N1	177.6°	180.0°
C5	C6	C7	C15	1.2°	0.0°
C6	C5	C4	H7	179.1°	180.0°
C6	C7	N1	C15	178.7°	180.0°
C6	C7	N1	C8	63.4°	29.6°
C6	C7	C15	C3	1.1°	0.3°
C6	C7	N1	H10	116.6°	150.7°
C7	C6	C5	H8	179.8°	180.0°
C6	C7	C15	H21	179.0°	180.0°
C7	N1	C8	H10	180.0°	179.7°
C7	N1	C8	O1	15.2°	8.1°
C7	N1	C8	N2	171.9°	171.9°
N1	C7	C15	C3	177.6°	179.7°
N1	C7	C6	H9	2.4°	0.0°
N1	C7	C15	H21	2.4°	0.0°
N1	C8	O1	N2	172.5°	179.9°
N1	C8	N2	C9	15.5°	9.0°
N1	C8	N2	C14	162.2°	171.0°
C8	N1	C7	C15	117.8°	150.4°
O1	C8	N2	C9	171.7°	171.1°
O1	C8	N2	C14	10.7°	8.9°
O1	C8	N1	H10	164.7°	172.3°
C8	N2	C9	C14	177.8°	180.0°
C8	N2	C9	C10	132.7°	126.3°
C8	N2	C14	C12	128.0°	126.4°
N2	C8	N1	H10	8.1°	7.8°
C8	N2	C9	H11	107.1°	6.5°
C8	N2	C9	H12	12.4°	113.8°
C8	N2	C14	H19	111.6°	113.8°
C8	N2	C14	H20	7.6°	6.5°
N2	C9	C10	H11	120.2°	119.7°
N2	C9	C10	H12	120.3°	119.9°
N2	C9	C10	C11	51.3°	54.7°
C9	N2	C14	C12	54.2°	53.6°
N2	C9	C10	H13	171.6°	65.3°
N2	C9	C10	H14	68.9°	174.6°
N2	C9	H11	H12	119.3°	120.4°
C9	N2	C14	H19	66.3°	66.2°
C9	N2	C14	H20	174.6°	173.5°
C9	C10	C11	H13	120.2°	120.0°
C9	C10	C11	H14	120.2°	120.0°
C9	C10	C11	C12	58.9°	61.4°
C10	C9	N2	C14	49.6°	53.6°
C9	C10	H13	H14	119.3°	120.1°
C9	C10	C11	H15	61.1°	58.6°
C9	C10	C11	H16	179.0°	178.6°
C10	C9	H11	H12	119.3°	120.4°
C10	C11	C12	H15	120.1°	120.0°
C10	C11	C12	H16	120.1°	120.0°
C10	C11	C12	C13	175.2°	178.7°
C10	C11	C12	C14	60.4°	61.4°
C11	C10	H13	H14	119.3°	120.0°
C10	C11	C12	H	55.3°	58.7°
C10	C11	H15	H16	119.8°	120.0°
C11	C10	C9	H11	68.9°	174.4°
C11	C10	C9	H12	171.6°	65.2°
C11	C12	C13	C14	121.4°	119.9°
C11	C12	C13	H	119.8°	120.0°
C11	C12	C13	N3	115.0°	180.0°
C11	C12	C13	O2	67.5°	0.0°
C11	C12	C14	H	115.6°	120.0°
C11	C12	C14	N2	57.4°	54.6°
C12	C11	C10	H13	179.2°	58.6°
C12	C11	C10	H14	61.3°	178.6°
C12	C11	H15	H16	119.7°	120.0°
C11	C12	C14	H19	63.0°	65.1°
C11	C12	C14	H20	177.7°	174.5°
C12	C13	N3	O2	177.5°	180.0°
C13	C12	C14	H	118.9°	120.1°
C13	C12	C14	N2	177.1°	174.6°
C12	C13	N3	H18	177.5°	180.0°
C12	C13	N3	H17	2.4°	0.0°
C13	C12	C11	H15	64.7°	61.3°
C13	C12	C11	H16	55.1°	58.7°
C13	C12	C14	H19	62.5°	54.8°
C13	C12	C14	H20	56.7°	65.5°
N3	C13	C12	C14	123.7°	60.1°
C13	N3	H18	H17	180.0°	179.9°
N3	C13	C12	H	4.8°	60.0°
O2	C13	C12	C14	53.9°	119.9°
O2	C13	N3	H18	0.0°	0.0°
O2	C13	N3	H17	180.0°	180.0°
O2	C13	C12	H	172.7°	120.0°
C12	C14	N2	H19	120.4°	119.8°
C12	C14	N2	H20	120.4°	119.9°
C14	C12	C11	H15	59.7°	58.6°
C14	C12	C11	H16	179.5°	178.6°
C12	C14	H19	H20	118.8°	120.4°
N2	C14	C12	H	58.2°	65.3°
C14	N2	C9	H11	70.7°	173.4°
C14	N2	C9	H12	169.8°	66.3°
N2	C14	H19	H20	118.7°	120.3°
C7	C15	C3	H21	180.0°	179.7°
C15	C7	N1	H10	62.2°	29.3°
C15	C7	C6	H9	178.8°	180.0°
C15	C3	C4	H7	178.9°	179.7°
H7	C4	C5	H8	0.9°	0.0°
H8	C5	C6	H9	0.2°	0.0°
H13	C10	C11	H15	59.1°	178.6°
H13	C10	C11	H16	60.8°	61.4°
H13	C10	C9	H11	51.3°	54.5°
H13	C10	C9	H12	68.2°	174.8°
H14	C10	C11	H15	178.7°	61.4°
H14	C10	C11	H16	58.8°	58.6°
H14	C10	C9	H11	170.9°	65.6°
H14	C10	C9	H12	51.4°	54.7°
H	C12	C11	H15	175.3°	178.6°
H	C12	C11	H16	64.8°	61.3°
H	C12	C14	H19	178.6°	174.9°
H	C12	C14	H20	62.2°	54.5°
H6	N	C1	H4	73.6°	120.0°
H6	N	C1	H5	167.2°	120.0°
H4	C1	C	H1	59.6°	180.0°
H4	C1	C	H2	60.4°	60.0°
H4	C1	C	H3	179.6°	60.0°
H5	C1	C	H1	59.6°	60.0°
H5	C1	C	H2	179.6°	180.0°
H5	C1	C	H3	60.4°	60.0°
H1	C	H2	H3	119.9°	120.0°

Release date:	2025-04-02
Definition date:	2025-03-19
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I35