A1ADA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N	sing	1.47Å	1.49Å
N1	C3	doub	1.33Å	1.35Å	Aromatic
N1	C2	sing	1.32Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
N	C2	sing	1.39Å	1.43Å
N	C	sing	1.46Å	1.50Å
C2	N4	doub	1.32Å	1.37Å	Aromatic
C4	CL	sing	1.74Å	1.65Å
C4	C5	doub	1.40Å	1.43Å	Aromatic
N4	C5	sing	1.33Å	1.35Å	Aromatic
C5	N2	sing	1.39Å	1.36Å
N2	C6	sing	1.40Å	1.43Å
C6	C7	doub	1.39Å	1.42Å	Aromatic
C6	C13	sing	1.39Å	1.45Å	Aromatic
C7	C8	sing	1.38Å	1.41Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C8	C9	doub	1.39Å	1.41Å	Aromatic
C12	C9	sing	1.39Å	1.43Å	Aromatic
C12	C11	sing	1.51Å	1.51Å
C9	N3	sing	1.40Å	1.41Å
C11	C10	sing	1.51Å	1.54Å
N3	C10	sing	1.34Å	1.42Å
C10	O	doub	1.21Å	1.22Å
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.08Å	1.08Å
N3	H4	sing	0.97Å	1.00Å
C8	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
N2	H7	sing	0.97Å	1.00Å
C3	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N	C2	121.6°	120.0°
C1	N	C	116.2°	120.0°
N	C1	H9	109.5°	109.4°
N	C1	H10	109.5°	109.5°
N	C1	H11	109.5°	109.5°
C3	N1	C2	117.2°	120.9°
N1	C3	C4	121.8°	119.3°
N1	C3	H8	119.1°	120.4°
N1	C2	N	119.7°	119.1°
N1	C2	N4	124.0°	121.7°
C3	C4	CL	120.1°	120.7°
C3	C4	C5	118.8°	118.4°
C4	C3	H8	119.1°	120.3°
C2	N	C	122.2°	120.0°
N	C2	N4	116.1°	119.2°
N	C	H12	109.5°	109.5°
N	C	H13	109.5°	109.5°
N	C	H14	109.5°	109.5°
C2	N4	C5	118.1°	120.6°
CL	C4	C5	121.1°	120.8°
C4	C5	N4	120.1°	119.1°
C4	C5	N2	121.3°	120.4°
N4	C5	N2	118.0°	120.5°
C5	N2	C6	128.4°	120.0°
C5	N2	H7	115.8°	120.0°
N2	C6	C7	124.7°	120.1°
N2	C6	C13	113.6°	120.1°
C6	N2	H7	115.8°	120.0°
C7	C6	C13	120.4°	119.7°
C6	C7	C8	121.9°	120.3°
C6	C7	H6	119.0°	119.9°
C6	C13	C12	117.2°	119.8°
C6	C13	H3	121.4°	120.1°
C7	C8	C9	117.5°	120.2°
C7	C8	H5	121.3°	119.9°
C8	C7	H6	119.1°	119.8°
C13	C12	C9	121.3°	120.9°
C13	C12	C11	129.7°	132.7°
C12	C13	H3	121.4°	120.1°
C8	C9	C12	121.7°	119.1°
C8	C9	N3	128.3°	130.7°
C9	C8	H5	121.3°	119.9°
C9	C12	C11	109.0°	106.4°
C12	C9	N3	110.0°	110.2°
C12	C11	C10	102.8°	104.1°
C12	C11	H1	111.1°	110.5°
C12	C11	H2	111.1°	110.6°
C9	N3	C10	109.7°	112.2°
C9	N3	H4	125.1°	123.9°
C11	C10	N3	108.5°	107.1°
C11	C10	O	128.4°	126.4°
C10	C11	H1	111.1°	110.5°
C10	C11	H2	111.1°	110.5°
N3	C10	O	123.1°	126.5°
C10	N3	H4	125.2°	123.9°
H1	C11	H2	109.5°	110.5°
H9	C1	H10	109.4°	109.5°
H9	C1	H11	109.4°	109.5°
H10	C1	H11	109.5°	109.5°
H12	C	H13	109.5°	109.4°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N	C2	N1	2.5°	180.0°
C1	N	C2	C	179.6°	180.0°
C1	N	C2	N4	178.5°	0.2°
N	C1	H9	H10	120.0°	120.0°
N	C1	H9	H11	120.0°	120.0°
N	C1	H10	H11	120.0°	120.0°
C1	N	C	H12	180.0°	90.0°
C1	N	C	H13	60.0°	30.0°
C1	N	C	H14	60.0°	150.0°
N1	C3	C4	H8	180.0°	180.0°
C3	N1	C2	N	173.7°	180.0°
C3	N1	C2	N4	1.9°	0.3°
N1	C3	C4	CL	175.9°	180.0°
N1	C3	C4	C5	1.5°	0.1°
C2	N1	C3	C4	0.2°	0.1°
N1	C2	N	N4	176.0°	179.8°
N1	C2	N	C	177.9°	0.0°
N1	C2	N4	C5	1.7°	0.5°
C2	N1	C3	H8	179.8°	180.0°
C3	C4	CL	C5	177.4°	180.0°
C3	C4	C5	N4	1.7°	0.3°
C3	C4	C5	N2	170.0°	180.0°
N	C2	N4	C5	174.0°	179.7°
C2	N	C1	H9	180.0°	90.0°
C2	N	C1	H10	60.0°	150.0°
C2	N	C1	H11	60.0°	30.0°
C2	N	C	H12	0.4°	90.0°
C2	N	C	H13	120.4°	150.0°
C2	N	C	H14	119.6°	30.0°
C	N	C2	N4	1.9°	179.8°
C	N	C1	H9	0.4°	90.0°
C	N	C1	H10	120.4°	30.0°
C	N	C1	H11	119.6°	150.0°
N	C	H12	H13	120.0°	120.0°
N	C	H12	H14	120.0°	120.0°
N	C	H13	H14	120.0°	120.0°
C2	N4	C5	C4	0.1°	0.5°
C2	N4	C5	N2	171.9°	179.8°
CL	C4	C5	N4	175.7°	179.7°
CL	C4	C5	N2	12.6°	0.0°
CL	C4	C3	H8	4.1°	0.0°
C4	C5	N4	N2	172.0°	179.7°
C4	C5	N2	C6	173.0°	174.4°
C4	C5	N2	H7	7.0°	5.6°
C5	C4	C3	H8	178.5°	180.0°
N4	C5	N2	C6	15.1°	5.3°
N4	C5	N2	H7	164.9°	174.7°
C5	N2	C6	H7	180.0°	180.0°
C5	N2	C6	C7	23.2°	147.1°
C5	N2	C6	C13	143.9°	33.6°
N2	C6	C7	C13	166.3°	179.3°
N2	C6	C7	C8	166.6°	180.0°
N2	C6	C13	C12	167.4°	179.7°
N2	C6	C13	H3	12.6°	0.2°
N2	C6	C7	H6	13.4°	0.5°
C6	C7	C8	H6	180.0°	179.5°
C7	C6	C13	C12	0.3°	0.5°
C6	C7	C8	C9	0.6°	0.5°
C7	C6	C13	H3	179.7°	179.5°
C6	C7	C8	H5	179.4°	179.5°
C7	C6	N2	H7	156.7°	32.9°
C13	C6	C7	C8	0.3°	0.7°
C6	C13	C12	H3	180.0°	180.0°
C6	C13	C12	C9	0.5°	0.0°
C6	C13	C12	C11	178.6°	179.7°
C13	C6	C7	H6	179.7°	179.8°
C13	C6	N2	H7	36.1°	146.4°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	C12	0.4°	0.0°
C7	C8	C9	N3	178.9°	179.6°
C13	C12	C9	C8	0.2°	0.3°
C13	C12	C9	C11	179.3°	179.7°
C13	C12	C9	N3	179.6°	180.0°
C13	C12	C11	C10	178.9°	179.7°
C13	C12	C11	H1	60.0°	61.6°
C13	C12	C11	H2	62.2°	61.0°
C8	C9	C12	N3	179.4°	179.7°
C8	C9	C12	C11	179.1°	180.0°
C8	C9	N3	C10	178.5°	179.8°
C8	C9	N3	H4	1.5°	0.0°
C9	C8	C7	H6	179.4°	180.0°
C9	C12	C11	C10	0.3°	0.0°
C12	C9	N3	C10	0.9°	0.5°
C9	C12	C11	H1	119.3°	118.7°
C9	C12	C11	H2	118.6°	118.7°
C9	C12	C13	H3	179.5°	180.0°
C12	C9	N3	H4	179.1°	179.7°
C12	C9	C8	H5	179.6°	180.0°
C11	C12	C9	N3	0.3°	0.3°
C12	C11	C10	H1	118.9°	118.7°
C12	C11	C10	H2	118.9°	118.8°
C12	C11	C10	N3	0.9°	0.3°
C12	C11	C10	O	177.7°	180.0°
C12	C11	H1	H2	123.1°	122.7°
C11	C12	C13	H3	1.4°	0.4°
C9	N3	C10	C11	1.1°	0.5°
C9	N3	C10	H4	180.0°	179.8°
C9	N3	C10	O	177.5°	179.8°
N3	C9	C8	H5	1.1°	0.3°
C11	C10	N3	O	178.7°	179.7°
C10	C11	H1	H2	123.1°	122.6°
C11	C10	N3	H4	178.9°	179.7°
N3	C10	C11	H1	119.8°	118.4°
N3	C10	C11	H2	118.0°	119.1°
O	C10	C11	H1	58.8°	61.3°
O	C10	C11	H2	63.4°	61.3°
O	C10	N3	H4	2.5°	0.0°
H5	C8	C7	H6	0.6°	0.0°
H9	C1	H10	H11	119.9°	120.0°
H12	C	H13	H14	120.0°	120.0°

Release date:	2024-12-11
Definition date:	2024-01-18
Last modified:	2024-12-06
Release status:	REL
Processing site:	RCSB
Derived from:	7GWG