A1AJQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C1	N	sing	1.47Å	1.47Å
C2	N	sing	1.47Å	1.47Å
C3	C2	sing	1.53Å	1.52Å
N1	C3	sing	1.47Å	1.48Å
C	N1	sing	1.47Å	1.47Å
N	C4	sing	1.39Å	1.42Å
C4	C5	sing	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
C6	N2	sing	1.31Å	1.32Å	Aromatic
N2	C7	doub	1.34Å	1.37Å	Aromatic
C7	C8	sing	1.41Å	1.41Å	Aromatic
C8	C9	doub	1.36Å	1.37Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.36Å	1.36Å	Aromatic
C12	C11	sing	1.40Å	1.42Å	Aromatic
C4	C12	doub	1.42Å	1.43Å	Aromatic
C7	C12	sing	1.42Å	1.42Å	Aromatic
N1	H8	sing	1.01Å	1.00Å
C5	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	113.2°	109.4°
C1	C	N1	110.9°	109.4°
C	C1	H3	108.5°	109.5°
C	C1	H2	108.5°	109.5°
C1	C	H	109.1°	109.5°
C1	C	H1	109.1°	109.5°
C1	N	C2	113.6°	110.9°
C1	N	C4	114.2°	111.0°
N	C1	H3	108.5°	109.5°
N	C1	H2	108.5°	109.5°
N	C2	C3	112.7°	109.4°
C2	N	C4	113.5°	111.0°
N	C2	H5	108.7°	109.5°
N	C2	H4	108.7°	109.5°
C2	C3	N1	112.1°	109.4°
C3	C2	H5	108.7°	109.5°
C3	C2	H4	108.6°	109.5°
C2	C3	H7	108.8°	109.5°
C2	C3	H6	108.8°	109.4°
C3	N1	C	111.0°	110.9°
C3	N1	H8	109.0°	111.0°
N1	C3	H7	108.8°	109.5°
N1	C3	H6	108.8°	109.5°
C	N1	H8	109.1°	111.0°
N1	C	H	109.1°	109.5°
N1	C	H1	109.1°	109.5°
N	C4	C5	121.8°	121.0°
N	C4	C12	119.2°	121.0°
C4	C5	C6	119.1°	119.7°
C5	C4	C12	119.0°	117.9°
C4	C5	H9	120.4°	120.1°
C5	C6	N2	124.8°	121.9°
C6	C5	H9	120.5°	120.2°
C5	C6	H10	117.6°	119.1°
C6	N2	C7	117.4°	121.7°
N2	C6	H10	117.6°	119.0°
N2	C7	C8	118.2°	121.0°
N2	C7	C12	122.7°	119.9°
C7	C8	C9	120.4°	119.8°
C8	C7	C12	119.1°	119.1°
C7	C8	H11	119.8°	120.1°
C8	C9	C10	120.7°	121.0°
C9	C8	H11	119.8°	120.1°
C8	C9	H12	119.7°	119.5°
C9	C10	C11	120.7°	120.9°
C9	C10	H13	119.7°	119.6°
C10	C9	H12	119.6°	119.5°
C10	C11	C12	120.8°	119.6°
C11	C10	H13	119.7°	119.5°
C10	C11	H14	119.6°	120.2°
C11	C12	C4	124.6°	121.4°
C11	C12	C7	118.4°	119.7°
C12	C11	H14	119.6°	120.2°
C4	C12	C7	117.0°	118.9°
H3	C1	H2	109.5°	109.5°
H5	C2	H4	109.5°	109.5°
H7	C3	H6	109.4°	109.5°
H	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	H3	120.6°	120.0°
C	C1	N	H2	120.6°	120.0°
C	C1	N	C2	41.3°	59.3°
C1	C	N1	C3	61.3°	59.3°
C1	C	N1	H	120.2°	120.0°
C1	C	N1	H1	120.2°	120.0°
C	C1	N	C4	173.6°	176.8°
C1	C	N1	H8	58.9°	176.8°
C	C1	H3	H2	118.3°	120.1°
C1	C	H	H1	119.4°	120.0°
C1	N	C2	C4	132.6°	123.9°
C1	N	C2	C3	53.3°	59.3°
N	C1	C	N1	15.0°	58.4°
C1	N	C4	C5	83.0°	60.0°
C1	N	C4	C12	99.4°	120.3°
N	C1	H3	H2	118.3°	120.0°
C1	N	C2	H5	173.8°	179.3°
C1	N	C2	H4	67.2°	60.6°
N	C1	C	H	105.2°	61.6°
N	C1	C	H1	135.2°	178.4°
N	C2	C3	H5	120.5°	120.0°
N	C2	C3	H4	120.5°	120.0°
N	C2	C3	N1	7.1°	58.4°
C2	N	C4	C5	49.4°	63.8°
C2	N	C4	C12	128.2°	115.9°
C2	N	C1	H3	161.9°	60.7°
C2	N	C1	H2	79.2°	179.3°
N	C2	H5	H4	118.6°	120.1°
N	C2	C3	H7	113.3°	178.4°
N	C2	C3	H6	127.5°	61.6°
C2	C3	N1	H7	120.4°	120.0°
C2	C3	N1	H6	120.4°	119.9°
C2	C3	N1	C	49.3°	59.3°
C3	C2	N	C4	174.1°	176.8°
C2	C3	N1	H8	70.9°	176.9°
C3	C2	H5	H4	118.5°	120.0°
C2	C3	H7	H6	118.8°	120.0°
C3	N1	C	H8	120.2°	123.9°
N1	C3	C2	H5	127.6°	178.4°
N1	C3	C2	H4	113.4°	61.6°
N1	C3	H7	H6	118.8°	120.1°
C3	N1	C	H	59.0°	60.7°
C3	N1	C	H1	178.5°	179.3°
N1	C	C1	H3	105.5°	61.6°
N1	C	C1	H2	135.6°	178.4°
C	N1	C3	H7	169.7°	179.3°
C	N1	C3	H6	71.1°	60.6°
N1	C	H	H1	119.3°	120.0°
N	C4	C5	C12	177.6°	179.7°
N	C4	C5	C6	176.5°	179.7°
N	C4	C12	C11	5.1°	0.3°
N	C4	C12	C7	175.7°	179.7°
N	C4	C5	H9	3.5°	0.3°
C4	N	C1	H3	65.8°	63.2°
C4	N	C1	H2	53.1°	56.8°
C4	N	C2	H5	53.6°	56.9°
C4	N	C2	H4	65.4°	63.2°
C4	C5	C6	H9	180.0°	180.0°
C4	C5	C6	N2	0.5°	0.1°
C5	C4	C12	C11	177.2°	179.9°
C5	C4	C12	C7	2.0°	0.0°
C4	C5	C6	H10	179.5°	180.0°
C5	C6	N2	H10	180.0°	179.9°
C5	C6	N2	C7	1.1°	0.1°
C6	C5	C4	C12	1.1°	0.0°
C6	N2	C7	C8	178.8°	180.0°
C6	N2	C7	C12	0.1°	0.0°
N2	C6	C5	H9	179.5°	179.9°
N2	C7	C8	C12	178.9°	180.0°
N2	C7	C8	C9	177.6°	180.0°
N2	C7	C12	C11	177.9°	179.9°
N2	C7	C12	C4	1.4°	0.0°
C7	N2	C6	H10	178.9°	180.0°
N2	C7	C8	H11	2.4°	0.0°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	C10	0.5°	0.0°
C8	C7	C12	C11	1.0°	0.1°
C8	C7	C12	C4	179.7°	180.0°
C7	C8	C9	H12	179.5°	180.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C11	0.7°	0.1°
C9	C8	C7	C12	1.3°	0.0°
C8	C9	C10	H13	179.3°	180.0°
C9	C10	C11	H13	180.0°	180.0°
C9	C10	C11	C12	1.1°	0.0°
C10	C9	C8	H11	179.5°	179.9°
C9	C10	C11	H14	178.9°	180.0°
C10	C11	C12	H14	180.0°	180.0°
C10	C11	C12	C4	179.0°	180.0°
C10	C11	C12	C7	0.2°	0.0°
C11	C10	C9	H12	179.2°	179.9°
C11	C12	C4	C7	179.2°	179.9°
C12	C11	C10	H13	179.0°	180.0°
C12	C4	C5	H9	178.9°	180.0°
C4	C12	C11	H14	1.0°	0.0°
C12	C7	C8	H11	178.7°	180.0°
C7	C12	C11	H14	179.8°	180.0°
H8	N1	C3	H7	49.5°	56.9°
H8	N1	C3	H6	168.6°	63.2°
H8	N1	C	H	179.2°	63.2°
H8	N1	C	H1	61.3°	56.9°
H9	C5	C6	H10	0.5°	0.0°
H11	C8	C9	H12	0.5°	0.1°
H13	C10	C11	H14	1.0°	0.0°
H13	C10	C9	H12	0.7°	0.0°
H3	C1	C	H	134.3°	178.4°
H3	C1	C	H1	14.7°	58.4°
H2	C1	C	H	15.4°	58.4°
H2	C1	C	H1	104.2°	61.7°
H5	C2	C3	H7	7.2°	61.7°
H5	C2	C3	H6	112.0°	58.4°
H4	C2	C3	H7	126.2°	58.4°
H4	C2	C3	H6	7.0°	178.4°

Release date:	2024-05-08
Definition date:	2024-04-03
Last modified:	2024-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	7H1S