RJG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.21Å
C	C1	sing	1.53Å	1.51Å
C	C8	sing	1.50Å	1.52Å
C7	C8	sing	1.51Å	1.53Å
C7	N	sing	1.49Å	1.48Å
C1	C2	sing	1.54Å	1.54Å
C8	C5	sing	1.57Å	1.55Å
C8	N1	sing	1.46Å	1.51Å
N	C6	sing	1.49Å	1.48Å
C5	C6	sing	1.54Å	1.55Å
C5	C4	sing	1.54Å	1.55Å
C14	C13	doub	1.38Å	1.41Å	Aromatic
C14	C15	sing	1.38Å	1.42Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C15	C10	doub	1.38Å	1.40Å	Aromatic
C15	C2	sing	1.51Å	1.52Å
C11	C10	sing	1.39Å	1.41Å	Aromatic
C10	C9	sing	1.50Å	1.51Å
C2	C3	sing	1.53Å	1.56Å
C9	N1	sing	1.43Å	1.52Å
N1	C3	sing	1.48Å	1.51Å
C3	C4	sing	1.55Å	1.53Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.08Å	1.08Å
N	H10	sing	1.01Å	1.00Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å
C2	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å
C9	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	122.4°	123.4°
O	C	C8	123.1°	123.4°
C1	C	C8	114.5°	113.2°
C	C1	C2	112.3°	107.3°
C	C1	H12	108.8°	109.9°
C	C1	H13	108.7°	109.9°
C	C8	C7	115.8°	117.0°
C	C8	C5	111.8°	106.1°
C	C8	N1	110.8°	110.2°
C8	C7	N	105.9°	107.0°
C7	C8	C5	103.8°	105.4°
C7	C8	N1	113.1°	113.6°
C8	C7	H7	110.4°	109.9°
C8	C7	H8	110.4°	109.9°
C7	N	C6	107.8°	106.1°
N	C7	H7	110.3°	109.9°
N	C7	H8	110.4°	110.0°
C7	N	H10	109.9°	111.0°
C1	C2	C15	108.5°	107.0°
C1	C2	C3	112.3°	111.1°
C2	C1	H12	108.8°	109.9°
C2	C1	H13	108.8°	109.8°
C1	C2	H17	109.1°	109.6°
C5	C8	N1	100.2°	103.1°
C8	C5	C6	103.3°	100.8°
C8	C5	C4	105.6°	104.0°
C8	C5	H4	110.9°	113.6°
C8	N1	C9	118.2°	118.4°
C8	N1	C3	101.6°	103.7°
N	C6	C5	108.3°	102.7°
N	C6	H5	109.8°	110.8°
N	C6	H6	109.8°	110.9°
C6	N	H10	109.9°	111.1°
C6	C5	C4	115.0°	112.0°
C6	C5	H4	110.8°	112.8°
C5	C6	H5	109.8°	110.8°
C5	C6	H6	109.8°	110.8°
C5	C4	C3	103.7°	104.9°
C5	C4	H2	110.9°	110.4°
C5	C4	H3	110.9°	110.4°
C4	C5	H4	110.8°	112.7°
C13	C14	C15	119.5°	120.1°
C14	C13	C12	121.1°	119.8°
C14	C13	H9	119.4°	120.1°
C13	C14	H16	120.3°	119.9°
C14	C15	C10	119.5°	120.3°
C14	C15	C2	120.4°	118.9°
C15	C14	H16	120.3°	119.9°
C13	C12	C11	119.2°	120.0°
C12	C13	H9	119.4°	120.1°
C13	C12	H15	120.4°	120.0°
C12	C11	C10	120.7°	120.4°
C12	C11	H14	119.7°	119.8°
C11	C12	H15	120.4°	120.0°
C10	C15	C2	120.1°	120.8°
C15	C10	C11	120.0°	119.4°
C15	C10	C9	121.4°	121.9°
C15	C2	C3	108.8°	109.7°
C15	C2	H17	109.3°	109.6°
C11	C10	C9	118.5°	118.7°
C10	C11	H14	119.6°	119.8°
C10	C9	N1	116.5°	114.3°
C10	C9	H19	107.7°	108.5°
C10	C9	H20	107.7°	108.5°
C2	C3	N1	109.1°	108.6°
C2	C3	C4	111.0°	109.2°
C3	C2	H17	108.8°	109.9°
C2	C3	H18	110.7°	111.8°
C9	N1	C3	113.2°	115.4°
N1	C9	H19	107.7°	108.5°
N1	C9	H20	107.7°	108.6°
N1	C3	C4	103.5°	102.5°
N1	C3	H18	111.3°	111.9°
C3	C4	H2	110.9°	110.3°
C3	C4	H3	110.9°	110.4°
C4	C3	H18	111.0°	112.4°
H2	C4	H3	109.5°	110.3°
H5	C6	H6	109.5°	110.7°
H7	C7	H8	109.5°	110.1°
H12	C1	H13	109.5°	110.0°
H19	C9	H20	109.4°	108.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C8	179.7°	179.9°
O	C	C8	C7	6.8°	12.5°
O	C	C1	C2	140.6°	130.9°
O	C	C8	C5	125.4°	129.7°
O	C	C8	N1	123.8°	119.3°
O	C	C1	H12	20.2°	11.5°
O	C	C1	H13	99.0°	109.7°
C1	C	C8	C7	173.5°	167.6°
C	C1	C2	H12	120.4°	119.5°
C	C1	C2	H13	120.4°	119.4°
C1	C	C8	C5	54.9°	50.4°
C1	C	C8	N1	55.9°	60.6°
C	C1	C2	C15	79.8°	69.3°
C	C1	C2	C3	40.5°	50.4°
C	C1	H12	H13	118.7°	121.1°
C	C1	C2	H17	161.2°	172.0°
C	C8	C7	C5	122.9°	117.6°
C	C8	C7	N1	129.4°	130.3°
C	C8	C7	N	156.5°	123.7°
C8	C	C1	C2	39.1°	49.0°
C	C8	C5	N1	117.4°	115.9°
C	C8	C5	C6	153.9°	153.8°
C	C8	C5	C4	85.0°	90.0°
C	C8	N1	C9	55.1°	61.2°
C	C8	N1	C3	69.5°	68.1°
C	C8	C5	H4	35.1°	32.9°
C	C8	C7	H7	37.1°	4.4°
C	C8	C7	H8	84.0°	117.0°
C8	C	C1	H12	159.5°	168.5°
C8	C	C1	H13	81.3°	70.3°
C8	C7	N	H7	119.4°	119.4°
C8	C7	N	H8	119.4°	119.3°
C7	C8	C5	N1	117.1°	119.4°
C8	C7	N	C6	25.4°	20.6°
C7	C8	C5	C6	28.4°	29.1°
C7	C8	C5	C4	149.5°	145.3°
C7	C8	N1	C9	76.9°	72.4°
C7	C8	N1	C3	158.6°	158.3°
C7	C8	C5	H4	90.4°	91.9°
C8	C7	H7	H8	121.7°	121.2°
C8	C7	N	H10	145.1°	100.1°
N	C7	C8	C5	33.6°	6.1°
N	C7	C8	N1	74.0°	106.0°
C7	N	C6	H10	119.7°	120.7°
C7	N	C6	C5	6.9°	39.3°
C7	N	C6	H5	112.9°	79.0°
C7	N	C6	H6	126.7°	157.7°
N	C7	H7	H8	121.6°	121.3°
C1	C2	C15	C14	93.3°	86.1°
C1	C2	C15	C10	89.8°	93.4°
C1	C2	C15	C3	122.5°	120.6°
C1	C2	C15	H17	118.8°	118.7°
C1	C2	C3	H17	120.9°	121.4°
C1	C2	C3	N1	59.0°	63.7°
C1	C2	C3	C4	54.4°	47.3°
C2	C1	H12	H13	118.7°	121.0°
C1	C2	C3	H18	178.2°	172.4°
C8	C5	C6	N	13.8°	41.4°
C8	C5	C6	C4	114.6°	110.1°
C8	C5	C6	H4	118.8°	121.6°
C8	C5	C4	H4	120.1°	123.5°
C5	C8	N1	C9	173.2°	174.2°
C5	C8	N1	C3	48.7°	44.8°
C8	C5	C4	C3	4.3°	1.6°
C8	C5	C4	H2	114.8°	120.4°
C8	C5	C4	H3	123.3°	117.4°
C8	C5	C6	H5	133.6°	76.9°
C8	C5	C6	H6	106.0°	159.8°
C5	C8	C7	H7	85.8°	113.2°
C5	C8	C7	H8	153.1°	125.5°
N1	C8	C5	C6	88.7°	90.3°
N1	C8	C5	C4	32.5°	25.9°
C8	N1	C9	C10	95.7°	88.3°
C8	N1	C3	C2	70.9°	69.7°
C8	N1	C9	C3	118.5°	123.6°
C8	N1	C3	C4	47.4°	45.8°
N1	C8	C5	H4	152.6°	148.8°
N1	C8	C7	H7	166.6°	134.6°
N1	C8	C7	H8	45.4°	13.3°
C8	N1	C3	H18	166.7°	166.4°
C8	N1	C9	H19	25.3°	150.4°
C8	N1	C9	H20	143.2°	32.9°
N	C6	C5	H5	119.8°	118.3°
N	C6	C5	H6	119.8°	118.4°
N	C6	C5	C4	128.4°	151.4°
N	C6	C5	H4	105.0°	80.2°
N	C6	H5	H6	120.6°	123.4°
C6	N	C7	H7	94.1°	140.0°
C6	N	C7	H8	144.8°	98.7°
C6	C5	C4	H4	126.6°	128.4°
C6	C5	C4	C3	109.0°	109.6°
C6	C5	C4	H2	131.9°	131.6°
C6	C5	C4	H3	10.1°	9.3°
C5	C6	H5	H6	120.5°	123.3°
C5	C6	N	H10	126.6°	81.4°
C5	C4	C3	C2	91.2°	86.9°
C5	C4	C3	N1	25.8°	28.1°
C5	C4	C3	H2	119.1°	118.8°
C5	C4	C3	H3	119.1°	118.9°
C5	C4	H2	H3	122.7°	122.2°
C4	C5	C6	H5	111.8°	33.2°
C4	C5	C6	H6	8.6°	90.1°
C5	C4	C3	H18	145.3°	148.4°
C13	C14	C15	H16	180.0°	180.0°
C14	C13	C12	H9	180.0°	180.0°
C14	C13	C12	C11	0.8°	0.5°
C13	C14	C15	C10	0.8°	0.9°
C13	C14	C15	C2	176.1°	178.7°
C14	C13	C12	H15	179.2°	179.6°
C15	C14	C13	C12	0.1°	0.0°
C14	C15	C10	C2	177.0°	179.5°
C14	C15	C10	C11	0.6°	1.2°
C14	C15	C10	C9	178.2°	178.6°
C14	C15	C2	C3	144.3°	153.3°
C15	C14	C13	H9	179.9°	180.0°
C14	C15	C2	H17	25.6°	32.6°
C13	C12	C11	H15	180.0°	179.9°
C13	C12	C11	C10	1.0°	0.2°
C13	C12	C11	H14	179.0°	179.9°
C12	C13	C14	H16	179.9°	179.9°
C12	C11	C10	C15	0.3°	0.7°
C12	C11	C10	H14	180.0°	180.0°
C12	C11	C10	C9	177.4°	179.2°
C11	C12	C13	H9	179.2°	179.5°
C15	C10	C11	C9	177.6°	179.8°
C10	C15	C2	C3	32.7°	27.2°
C15	C10	C9	N1	7.3°	4.6°
C15	C10	C11	H14	179.7°	179.3°
C10	C15	C14	H16	179.2°	179.1°
C10	C15	C2	H17	151.4°	147.9°
C15	C10	C9	H19	113.7°	116.6°
C15	C10	C9	H20	128.3°	125.9°
C2	C15	C10	C11	176.4°	178.4°
C2	C15	C10	C9	1.2°	1.8°
C15	C2	C3	H17	119.0°	120.5°
C15	C2	C3	N1	61.1°	54.4°
C15	C2	C3	C4	174.5°	165.4°
C15	C2	C1	H12	40.6°	50.2°
C15	C2	C1	H13	159.8°	171.3°
C2	C15	C14	H16	3.8°	1.3°
C15	C2	C3	H18	61.7°	69.6°
C11	C10	C9	N1	170.3°	175.6°
C10	C11	C12	H15	179.0°	179.9°
C11	C10	C9	H19	68.7°	63.2°
C11	C10	C9	H20	49.3°	54.3°
C10	C9	N1	H19	121.0°	121.2°
C10	C9	N1	H20	121.0°	121.2°
C10	C9	N1	C3	22.8°	35.3°
C9	C10	C11	H14	2.6°	0.9°
C10	C9	H19	H20	116.8°	117.6°
C2	C3	N1	C9	56.9°	61.4°
C2	C3	N1	C4	118.3°	115.5°
C2	C3	N1	H18	122.4°	123.9°
C2	C3	C4	H18	123.6°	124.7°
C2	C3	C4	H2	27.9°	31.9°
C2	C3	C4	H3	149.8°	154.1°
C3	C2	C1	H12	160.9°	169.9°
C3	C2	C1	H13	79.9°	69.0°
C9	N1	C3	C4	175.2°	176.9°
C9	N1	C3	H18	65.5°	62.5°
N1	C9	H19	H20	116.8°	117.7°
N1	C3	C4	H18	119.5°	120.3°
N1	C3	C4	H2	144.8°	146.9°
N1	C3	C4	H3	93.3°	90.8°
N1	C3	C2	H17	180.0°	174.9°
C3	N1	C9	H19	143.8°	85.9°
C3	N1	C9	H20	98.2°	156.6°
C3	C4	H2	H3	122.7°	122.3°
C3	C4	C5	H4	124.4°	121.9°
C4	C3	C2	H17	66.5°	74.1°
H2	C4	C5	H4	5.3°	3.1°
H2	C4	C3	H18	95.7°	92.8°
H3	C4	C5	H4	116.5°	119.1°
H3	C4	C3	H18	26.2°	29.4°
H4	C5	C6	H5	14.8°	161.5°
H4	C5	C6	H6	135.2°	38.3°
H5	C6	N	H10	6.8°	160.3°
H6	C6	N	H10	113.6°	37.0°
H7	C7	N	H10	25.7°	19.2°
H8	C7	N	H10	95.5°	140.6°
H9	C13	C12	H15	0.8°	0.4°
H9	C13	C14	H16	0.1°	0.1°
H12	C1	C2	H17	78.3°	68.5°
H13	C1	C2	H17	40.8°	52.6°
H14	C11	C12	H15	1.0°	0.1°
H17	C2	C3	H18	57.3°	51.0°

Release date:	2020-04-08
Definition date:	2020-02-12
Last modified:	2020-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	5QXV