A1B01

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.22Å	1.22Å
N	C	sing	1.35Å	1.34Å
C1	N	sing	1.47Å	1.46Å
C2	C1	sing	1.53Å	1.51Å
C3	C2	sing	1.51Å	1.49Å
C3	C4	doub	1.34Å	1.34Å	Aromatic
C4	O1	sing	1.35Å	1.36Å	Aromatic
O1	C5	sing	1.34Å	1.35Å	Aromatic
C5	N1	doub	1.30Å	1.28Å	Aromatic
N1	C3	sing	1.34Å	1.38Å	Aromatic
N2	C	sing	1.35Å	1.41Å
N2	C6	sing	1.47Å	1.47Å
C6	C7	sing	1.54Å	1.53Å
C7	C8	sing	1.51Å	1.50Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.40Å	1.39Å	Aromatic
C8	C13	sing	1.39Å	1.39Å	Aromatic
C13	N2	sing	1.40Å	1.40Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C6	H8	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C10	H12	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N	H	sing	0.97Å	1.00Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	124.5°	120.0°
O	C	N2	120.9°	120.0°
C	N	C1	120.9°	120.0°
N	C	N2	114.6°	120.0°
C	N	H	119.6°	120.0°
N	C1	C2	111.8°	109.5°
C1	N	H	119.6°	120.0°
N	C1	H2	108.9°	109.5°
N	C1	H1	108.9°	109.5°
C1	C2	C3	108.6°	109.5°
C2	C1	H2	108.9°	109.5°
C2	C1	H1	108.9°	109.5°
C1	C2	H3	109.7°	109.5°
C1	C2	H4	109.7°	109.5°
C2	C3	C4	129.7°	126.2°
C2	C3	N1	121.7°	126.2°
C3	C2	H3	109.7°	109.5°
C3	C2	H4	109.7°	109.5°
C3	C4	O1	108.9°	107.1°
C4	C3	N1	108.6°	107.7°
C3	C4	H5	125.5°	126.5°
C4	O1	C5	103.0°	107.7°
O1	C4	H5	125.6°	126.4°
O1	C5	N1	115.4°	108.8°
O1	C5	H6	122.3°	125.6°
C5	N1	C3	104.0°	108.7°
N1	C5	H6	122.3°	125.6°
C	N2	C6	120.3°	125.0°
C	N2	C13	125.3°	125.0°
N2	C6	C7	105.2°	105.2°
C6	N2	C13	110.1°	110.0°
N2	C6	H8	110.5°	110.2°
N2	C6	H7	110.5°	110.4°
C6	C7	C8	103.6°	104.6°
C7	C6	H8	110.5°	110.3°
C7	C6	H7	110.5°	110.3°
C6	C7	H10	110.9°	110.4°
C6	C7	H9	110.9°	110.4°
C7	C8	C9	130.4°	131.0°
C7	C8	C13	110.2°	108.5°
C8	C7	H10	110.9°	110.4°
C8	C7	H9	110.9°	110.4°
C8	C9	C10	119.9°	120.2°
C9	C8	C13	119.4°	120.5°
C8	C9	H11	120.0°	119.9°
C9	C10	C11	120.3°	119.8°
C9	C10	H12	119.9°	120.1°
C10	C9	H11	120.0°	119.9°
C10	C11	C12	120.6°	120.2°
C11	C10	H12	119.8°	120.1°
C10	C11	H13	119.7°	119.9°
C11	C12	C13	118.7°	120.3°
C11	C12	H14	120.7°	119.9°
C12	C11	H13	119.7°	119.9°
C12	C13	C8	121.1°	119.0°
C12	C13	N2	129.1°	129.4°
C13	C12	H14	120.7°	119.8°
C8	C13	N2	109.8°	111.6°
H8	C6	H7	109.5°	110.2°
H10	C7	H9	109.5°	110.4°
H2	C1	H1	109.5°	109.5°
H3	C2	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	N2	178.3°	180.0°
O	C	N	C1	7.8°	5.1°
O	C	N2	C6	135.7°	174.9°
O	C	N2	C13	18.4°	5.1°
O	C	N	H	172.2°	175.0°
C	N	C1	H	180.0°	179.9°
C	N	C1	C2	171.1°	180.0°
N	C	N2	C6	42.6°	5.0°
N	C	N2	C13	163.3°	175.0°
C	N	C1	H2	50.7°	60.0°
C	N	C1	H1	68.6°	60.0°
N	C1	C2	H2	120.3°	120.0°
N	C1	C2	H1	120.3°	120.0°
N	C1	C2	C3	83.9°	180.0°
C1	N	C	N2	173.9°	175.0°
N	C1	H2	H1	118.9°	120.0°
N	C1	C2	H3	156.2°	60.0°
N	C1	C2	H4	35.9°	60.0°
C1	C2	C3	H3	119.9°	120.0°
C1	C2	C3	H4	119.9°	120.0°
C1	C2	C3	C4	135.1°	125.0°
C1	C2	C3	N1	45.8°	54.9°
C2	C1	N	H	8.9°	0.0°
C2	C1	H2	H1	119.0°	120.0°
C1	C2	H3	H4	120.4°	120.0°
C2	C3	C4	N1	179.1°	180.0°
C2	C3	C4	O1	179.0°	179.9°
C2	C3	N1	C5	179.2°	180.0°
C2	C3	C4	H5	1.0°	0.0°
C3	C2	C1	H2	36.4°	60.0°
C3	C2	C1	H1	155.7°	60.0°
C3	C2	H3	H4	120.4°	120.0°
C3	C4	O1	H5	180.0°	179.9°
C3	C4	O1	C5	0.1°	0.0°
C4	C3	N1	C5	0.0°	0.0°
C4	C3	C2	H3	105.0°	5.0°
C4	C3	C2	H4	15.3°	115.0°
C4	O1	C5	N1	0.1°	0.0°
O1	C4	C3	N1	0.1°	0.0°
C4	O1	C5	H6	179.9°	180.0°
O1	C5	N1	H6	180.0°	180.0°
O1	C5	N1	C3	0.0°	0.0°
C5	O1	C4	H5	179.9°	180.0°
N1	C3	C4	H5	179.9°	180.0°
C3	N1	C5	H6	179.9°	180.0°
N1	C3	C2	H3	74.0°	175.0°
N1	C3	C2	H4	165.7°	65.0°
C	N2	C6	C13	157.7°	180.0°
C	N2	C6	C7	147.8°	180.0°
C	N2	C13	C12	29.8°	0.0°
C	N2	C13	C8	150.7°	180.0°
C	N2	C6	H8	92.9°	61.1°
C	N2	C6	H7	28.4°	61.0°
N2	C	N	H	6.1°	5.0°
N2	C6	C7	H8	119.3°	118.9°
N2	C6	C7	H7	119.3°	119.1°
N2	C6	C7	C8	10.0°	0.1°
C6	N2	C13	C12	173.9°	180.0°
C6	N2	C13	C8	5.7°	0.0°
N2	C6	H8	H7	122.0°	122.1°
N2	C6	C7	H10	129.1°	118.9°
N2	C6	C7	H9	109.1°	118.7°
C6	C7	C8	H10	119.0°	118.8°
C6	C7	C8	H9	119.0°	118.8°
C6	C7	C8	C9	173.1°	180.0°
C6	C7	C8	C13	7.2°	0.1°
C7	C6	N2	C13	10.0°	0.1°
C7	C6	H8	H7	122.0°	122.1°
C6	C7	H10	H9	122.7°	122.4°
C7	C8	C9	C13	179.7°	179.9°
C7	C8	C9	C10	178.9°	179.9°
C7	C8	C13	C12	179.2°	180.0°
C7	C8	C13	N2	1.2°	0.0°
C8	C7	C6	H8	109.3°	118.9°
C8	C7	C6	H7	129.3°	119.0°
C8	C7	H10	H9	122.7°	122.4°
C7	C8	C9	H11	1.0°	0.0°
C8	C9	C10	H11	180.0°	179.9°
C8	C9	C10	C11	0.3°	0.0°
C9	C8	C13	C12	0.6°	0.0°
C9	C8	C13	N2	179.0°	180.0°
C9	C8	C7	H10	54.1°	61.2°
C9	C8	C7	H9	67.8°	61.2°
C8	C9	C10	H12	179.7°	180.0°
C9	C10	C11	H12	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C10	C9	C8	C13	0.8°	0.0°
C9	C10	C11	H13	179.7°	179.9°
C10	C11	C12	H13	180.0°	179.9°
C10	C11	C12	C13	0.4°	0.1°
C10	C11	C12	H14	179.6°	180.0°
C11	C10	C9	H11	179.7°	179.9°
C11	C12	C13	H14	180.0°	179.9°
C11	C12	C13	C8	0.0°	0.1°
C11	C12	C13	N2	179.5°	179.9°
C12	C11	C10	H12	179.7°	180.0°
C12	C13	C8	N2	179.6°	180.0°
C13	C12	C11	H13	179.6°	180.0°
C13	C8	C7	H10	126.2°	118.8°
C13	C8	C7	H9	111.9°	118.8°
C8	C13	C12	H14	180.0°	180.0°
C13	C8	C9	H11	179.3°	179.9°
C13	N2	C6	H8	109.4°	119.0°
C13	N2	C6	H7	129.3°	119.0°
N2	C13	C12	H14	0.5°	0.0°
H8	C6	C7	H10	9.8°	122.3°
H8	C6	C7	H9	131.6°	0.1°
H7	C6	C7	H10	111.6°	0.2°
H7	C6	C7	H9	10.3°	122.2°
H12	C10	C11	H13	0.3°	0.1°
H12	C10	C9	H11	0.3°	0.1°
H14	C12	C11	H13	0.4°	0.1°
H	N	C1	H2	129.3°	120.1°
H	N	C1	H1	111.4°	120.0°
H2	C1	C2	H3	83.4°	180.0°
H2	C1	C2	H4	156.3°	60.0°
H1	C1	C2	H3	35.9°	60.0°
H1	C1	C2	H4	84.4°	NaN°

Release date:	2025-04-02
Definition date:	2025-03-18
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I2Z