A1B58

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.53Å
C1	C2	sing	1.54Å	1.55Å
C2	N1	sing	1.48Å	1.47Å
N1	C3	sing	1.35Å	1.36Å
O1	C3	doub	1.21Å	1.22Å
C3	C4	sing	1.51Å	1.52Å
C4	C5	sing	1.51Å	1.51Å
C5	C6	sing	1.38Å	1.40Å	Aromatic
C6	C7	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C5	C10	doub	1.38Å	1.39Å	Aromatic
C10	CL	sing	1.74Å	1.74Å
C11	N1	sing	1.48Å	1.47Å
C12	C11	sing	1.54Å	1.53Å
C13	C12	sing	1.54Å	1.55Å
C1	C13	sing	1.54Å	1.56Å
C14	C12	sing	1.54Å	1.55Å
C1	C14	sing	1.55Å	1.56Å
C4	H6	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	122.2°	120.0°
N	C	C1	117.2°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	120.6°	120.0°
C	C1	C2	107.3°	114.4°
C	C1	C13	123.4°	115.6°
C	C1	C14	118.7°	116.4°
C1	C2	N1	113.6°	107.1°
C2	C1	C13	110.2°	111.1°
C2	C1	C14	108.7°	110.6°
C1	C2	H3	108.4°	109.9°
C1	C2	H4	108.4°	110.0°
C2	N1	C3	119.3°	121.5°
C2	N1	C11	117.7°	116.9°
N1	C2	H3	108.4°	110.0°
N1	C2	H4	108.4°	110.0°
N1	C3	O1	122.1°	120.0°
N1	C3	C4	117.0°	120.0°
C3	N1	C11	122.9°	121.5°
O1	C3	C4	120.9°	120.0°
C3	C4	C5	113.6°	109.4°
C3	C4	H6	108.4°	109.5°
C3	C4	H5	108.4°	109.4°
C4	C5	C6	120.0°	120.0°
C4	C5	C10	122.7°	120.0°
C5	C4	H6	108.4°	109.5°
C5	C4	H5	108.4°	109.5°
C5	C6	C7	121.3°	120.0°
C6	C5	C10	117.2°	120.0°
C5	C6	H7	119.3°	120.0°
C6	C7	C8	120.1°	120.0°
C7	C6	H7	119.4°	119.9°
C6	C7	H8	120.0°	120.0°
C7	C8	C9	120.1°	120.0°
C8	C7	H8	119.9°	120.0°
C7	C8	H9	120.0°	120.0°
C8	C9	C10	119.2°	120.0°
C9	C8	H9	119.9°	120.0°
C8	C9	H10	120.4°	120.0°
C9	C10	C5	122.1°	120.0°
C9	C10	CL	117.8°	120.0°
C10	C9	H10	120.4°	120.0°
C5	C10	CL	120.0°	120.0°
N1	C11	C12	113.3°	107.1°
N1	C11	H11	108.5°	109.9°
N1	C11	H12	108.5°	109.9°
C11	C12	C13	111.0°	111.1°
C11	C12	C14	110.0°	110.7°
C12	C11	H11	108.5°	109.9°
C12	C11	H12	108.5°	110.0°
C11	C12	H	115.3°	114.4°
C12	C13	C1	85.4°	86.3°
C13	C12	C14	87.6°	85.8°
C12	C13	H13	115.1°	113.7°
C12	C13	H14	115.1°	113.8°
C13	C12	H	114.9°	115.6°
C13	C1	C14	86.9°	85.6°
C1	C13	H13	115.1°	113.5°
C1	C13	H14	115.1°	114.0°
C12	C14	C1	85.3°	86.0°
C14	C12	H	114.9°	116.1°
C12	C14	H15	115.1°	113.8°
C12	C14	H16	115.1°	113.8°
C1	C14	H15	115.1°	113.7°
C1	C14	H16	115.1°	113.9°
H6	C4	H5	109.5°	109.5°
H13	C13	H14	109.4°	113.0°
H3	C2	H4	109.5°	109.9°
H11	C11	H12	109.5°	109.9°
H15	C14	H16	109.4°	113.0°
H1	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	179.2°	180.0°
N	C	C1	C2	72.4°	50.3°
N	C	C1	C13	157.8°	178.8°
N	C	C1	C14	51.1°	80.7°
C	N	H1	H2	179.9°	180.0°
O	C	C1	C2	106.8°	129.7°
O	C	C1	C13	22.9°	1.2°
O	C	C1	C14	129.6°	99.4°
O	C	N	H1	0.0°	180.0°
O	C	N	H2	180.0°	0.0°
C	C1	C2	C13	136.8°	133.1°
C	C1	C2	C14	129.5°	133.7°
C	C1	C2	N1	175.0°	160.6°
C	C1	C13	C12	151.2°	147.1°
C	C1	C13	C14	122.7°	117.2°
C	C1	C14	C12	155.2°	146.3°
C	C1	C13	H13	93.2°	98.6°
C	C1	C13	H14	35.6°	32.7°
C	C1	C2	H3	64.4°	41.1°
C	C1	C2	H4	54.4°	80.0°
C	C1	C14	H15	39.6°	32.1°
C	C1	C14	H16	89.2°	99.4°
C1	C	N	H1	179.2°	0.0°
C1	C	N	H2	0.8°	180.0°
C1	C2	N1	H3	120.6°	119.4°
C1	C2	N1	H4	120.6°	119.5°
C1	C2	N1	C3	177.4°	140.3°
C1	C2	N1	C11	3.5°	40.0°
C2	C1	C13	C12	80.3°	80.4°
C2	C1	C13	C14	108.7°	110.4°
C2	C1	C14	C12	81.9°	80.9°
C2	C1	C13	H13	35.4°	33.9°
C2	C1	C13	H14	164.1°	165.1°
C1	C2	H3	H4	118.1°	121.1°
C2	C1	C14	H15	162.5°	164.8°
C2	C1	C14	H16	33.7°	33.3°
C2	N1	C3	C11	179.0°	179.7°
C2	N1	C3	O1	10.3°	0.0°
C2	N1	C3	C4	168.1°	180.0°
C2	N1	C11	C12	3.9°	40.0°
N1	C2	C1	C13	48.2°	66.3°
N1	C2	C1	C14	45.4°	26.9°
N1	C2	H3	H4	118.1°	121.2°
C2	N1	C11	H11	116.7°	79.4°
C2	N1	C11	H12	124.4°	159.5°
N1	C3	O1	C4	178.3°	180.0°
N1	C3	C4	C5	163.2°	180.0°
C3	N1	C11	C12	177.1°	140.3°
N1	C3	C4	H6	42.6°	60.0°
N1	C3	C4	H5	76.1°	60.0°
C3	N1	C2	H3	62.0°	20.9°
C3	N1	C2	H4	56.8°	100.2°
C3	N1	C11	H11	62.4°	100.3°
C3	N1	C11	H12	56.5°	20.8°
O1	C3	C4	C5	18.3°	0.0°
O1	C3	N1	C11	170.7°	179.7°
O1	C3	C4	H6	138.9°	120.0°
O1	C3	C4	H5	102.3°	120.0°
C3	C4	C5	H6	120.6°	120.0°
C3	C4	C5	H5	120.6°	119.9°
C3	C4	C5	C6	118.0°	100.0°
C3	C4	C5	C10	65.7°	80.3°
C4	C3	N1	C11	10.9°	0.3°
C3	C4	H6	H5	118.1°	120.0°
C4	C5	C6	C10	176.5°	179.7°
C4	C5	C6	C7	176.3°	180.0°
C4	C5	C10	C9	177.3°	179.7°
C4	C5	C10	CL	0.5°	0.1°
C5	C4	H6	H5	118.1°	120.0°
C4	C5	C6	H7	3.7°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	1.0°	0.0°
C6	C5	C10	C9	0.9°	0.6°
C6	C5	C10	CL	175.9°	179.8°
C6	C5	C4	H6	121.4°	140.0°
C6	C5	C4	H5	2.6°	20.0°
C5	C6	C7	H8	179.0°	179.9°
C6	C7	C8	H8	180.0°	179.9°
C6	C7	C8	C9	0.6°	0.1°
C7	C6	C5	C10	0.2°	0.3°
C6	C7	C8	H9	179.3°	180.0°
C7	C8	C9	H9	180.0°	179.9°
C7	C8	C9	C10	0.4°	0.2°
C8	C7	C6	H7	179.0°	179.9°
C7	C8	C9	H10	179.6°	180.0°
C8	C9	C10	H10	180.0°	179.8°
C8	C9	C10	C5	1.2°	0.6°
C8	C9	C10	CL	175.7°	179.8°
C9	C8	C7	H8	179.3°	180.0°
C9	C10	C5	CL	176.9°	179.6°
C10	C9	C8	H9	179.6°	179.7°
C10	C5	C4	H6	54.9°	39.7°
C10	C5	C4	H5	173.7°	159.7°
C10	C5	C6	H7	179.8°	179.7°
C5	C10	C9	H10	178.7°	179.6°
CL	C10	C9	H10	4.3°	0.0°
N1	C11	C12	H11	120.6°	119.4°
N1	C11	C12	H12	120.6°	119.4°
N1	C11	C12	C13	49.9°	66.4°
N1	C11	C12	C14	45.4°	27.1°
C11	N1	C2	H3	117.1°	159.4°
C11	N1	C2	H4	124.1°	79.5°
N1	C11	H11	H12	118.3°	121.1°
N1	C11	C12	H	177.3°	160.5°
C11	C12	C13	C14	110.5°	110.5°
C11	C12	C13	H	133.1°	132.5°
C11	C12	C13	C1	81.9°	80.5°
C11	C12	C14	H	132.1°	132.6°
C11	C12	C14	C1	82.8°	81.0°
C11	C12	C13	H13	33.7°	33.6°
C11	C12	C13	H14	162.5°	164.9°
C12	C11	H11	H12	118.2°	121.3°
C11	C12	C14	H15	161.5°	164.8°
C11	C12	C14	H16	32.8°	33.4°
C12	C13	C1	H13	115.6°	114.3°
C12	C13	C1	H14	115.6°	114.5°
C13	C12	C14	H	116.4°	116.4°
C12	C13	C1	C14	28.5°	30.0°
C12	C13	H13	H14	131.5°	131.7°
C13	C12	C11	H11	70.7°	52.9°
C13	C12	C11	H12	170.4°	174.2°
C13	C12	C14	H15	87.0°	84.2°
C13	C12	C14	H16	144.2°	144.4°
C1	C13	H13	H14	131.5°	131.7°
C13	C1	C2	H3	72.4°	174.2°
C13	C1	C2	H4	168.8°	53.1°
C1	C13	C12	H	145.0°	147.0°
C13	C1	C14	H15	87.2°	84.4°
C13	C1	C14	H16	144.1°	144.2°
C12	C14	C1	H15	115.6°	114.3°
C12	C14	C1	H16	115.6°	114.3°
C14	C12	C13	H13	144.3°	144.1°
C14	C12	C13	H14	87.0°	84.6°
C14	C12	C11	H11	165.9°	146.4°
C14	C12	C11	H12	75.2°	92.3°
C12	C14	H15	H16	131.5°	131.8°
C14	C1	C13	H13	144.1°	144.3°
C14	C1	C13	H14	87.2°	84.5°
C14	C1	C2	H3	166.0°	92.6°
C14	C1	C2	H4	75.2°	146.3°
C1	C14	C12	H	145.0°	146.4°
C1	C14	H15	H16	131.5°	131.9°
H7	C6	C7	H8	1.0°	0.1°
H8	C7	C8	H9	0.7°	0.1°
H9	C8	C9	H10	0.4°	0.1°
H13	C13	C12	H	99.4°	98.9°
H14	C13	C12	H	29.4°	32.4°
H11	C11	C12	H	62.2°	80.2°
H12	C11	C12	H	56.7°	41.1°
H	C12	C14	H15	29.4°	32.2°
H	C12	C14	H16	99.4°	99.2°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I7P