TKR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N8	C39	sing	1.47Å	1.46Å
C39	C40	sing	1.51Å	1.52Å
N9	C40	sing	1.35Å	1.32Å
N9	C41	sing	1.47Å	1.45Å
C42	C41	sing	1.53Å	1.46Å
C42	C43	sing	1.51Å	1.51Å
C40	O9	doub	1.21Å	1.23Å
C43	C48	doub	1.38Å	1.38Å	Aromatic
C43	C44	sing	1.38Å	1.38Å	Aromatic
C48	C47	sing	1.38Å	1.39Å	Aromatic
C44	C45	doub	1.38Å	1.40Å	Aromatic
C47	C46	doub	1.38Å	1.39Å	Aromatic
C45	C46	sing	1.38Å	1.38Å	Aromatic
C46	S1	sing	1.76Å	1.77Å
N10	S1	sing	1.66Å	1.60Å
O11	S1	doub	1.42Å	1.42Å
S1	O10	doub	1.42Å	1.43Å
N9	H1	sing	0.97Å	1.00Å
C39	H5	sing	1.09Å	1.10Å
C39	H6	sing	1.09Å	1.10Å
C41	H7	sing	1.09Å	1.10Å
C41	H8	sing	1.09Å	1.10Å
C42	H9	sing	1.09Å	1.10Å
C42	H10	sing	1.09Å	1.10Å
C44	H11	sing	1.08Å	1.08Å
C45	H12	sing	1.08Å	1.08Å
N10	H13	sing	0.97Å	1.00Å
N10	H14	sing	0.97Å	1.00Å
C47	H15	sing	1.08Å	1.08Å
C48	H16	sing	1.08Å	1.08Å
N8	N1	sing	1.46Å	15.75Å
N1	N2	sing	1.46Å	0.00Å
N2	C6	sing	1.48Å	0.00Å
C6	C5	sing	1.55Å	0.00Å
C5	N8	sing	1.49Å	15.75Å
C3	O1	sing	1.45Å	0.00Å
N1	H2	sing	1.01Å	0.00Å
N2	H4	sing	1.01Å	0.00Å
C6	H17	sing	1.09Å	0.00Å
C5	H18	sing	1.09Å	0.00Å
C3	H19	sing	1.09Å	0.00Å
C3	H20	sing	1.09Å	0.00Å
O1	C4	sing	1.35Å	0.00Å
C4	O2	doub	1.21Å	0.00Å
C4	O3	sing	1.34Å	0.00Å
O3	H21	sing	0.97Å	0.00Å
C3	C6	sing	1.53Å	0.00Å
C5	H3	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N8	C39	C40	113.0°	109.5°
N8	C39	H5	108.6°	109.5°
N8	C39	H6	108.6°	109.5°
C39	N8	N1	112.9°	111.0°
C39	N8	C5	112.9°	111.0°
C39	C40	N9	113.8°	120.0°
C39	C40	O9	125.2°	120.0°
C40	C39	H5	108.6°	109.4°
C40	C39	H6	108.6°	109.5°
C40	N9	C41	120.0°	120.0°
N9	C40	O9	121.0°	120.0°
C40	N9	H1	120.0°	119.9°
N9	C41	C42	110.5°	109.4°
C41	N9	H1	120.0°	120.0°
N9	C41	H7	109.2°	109.5°
N9	C41	H8	109.2°	109.4°
C41	C42	C43	115.4°	109.4°
C42	C41	H7	109.2°	109.5°
C42	C41	H8	109.2°	109.5°
C41	C42	H9	108.0°	109.5°
C41	C42	H10	108.0°	109.4°
C42	C43	C48	119.9°	120.0°
C42	C43	C44	121.4°	120.0°
C43	C42	H9	108.0°	109.5°
C43	C42	H10	108.0°	109.5°
C48	C43	C44	118.7°	120.0°
C43	C48	C47	121.2°	120.0°
C43	C48	H16	119.4°	120.0°
C43	C44	C45	121.0°	120.0°
C43	C44	H11	119.5°	120.0°
C48	C47	C46	120.0°	120.0°
C48	C47	H15	120.0°	120.0°
C47	C48	H16	119.4°	120.0°
C44	C45	C46	120.2°	120.0°
C45	C44	H11	119.5°	120.0°
C44	C45	H12	119.9°	120.0°
C47	C46	C45	118.9°	120.0°
C47	C46	S1	119.9°	120.0°
C46	C47	H15	120.0°	120.0°
C45	C46	S1	121.3°	120.0°
C46	C45	H12	119.9°	120.0°
C46	S1	N10	106.7°	107.2°
C46	S1	O11	105.6°	106.4°
C46	S1	O10	105.7°	106.4°
N10	S1	O11	109.6°	106.4°
N10	S1	O10	111.0°	106.4°
S1	N10	H13	109.5°	120.0°
S1	N10	H14	109.5°	119.9°
O11	S1	O10	117.5°	123.1°
H5	C39	H6	109.5°	109.5°
H7	C41	H8	109.4°	109.5°
H9	C42	H10	109.5°	109.5°
H13	N10	H14	109.4°	120.0°
N8	N1	N2	90.0°	108.4°
N1	N8	C5	0.0°	104.7°
N8	N1	H2	90.0°	111.1°
N1	N2	C6	90.0°	107.2°
N2	N1	H2	90.0°	110.9°
N1	N2	H4	90.0°	111.0°
N2	C6	C5	90.0°	103.2°
C6	N2	H4	90.0°	111.0°
N2	C6	H17	90.0°	110.7°
N2	C6	C3	90.0°	110.7°
C6	C5	N8	90.0°	101.9°
C5	C6	H17	90.0°	110.6°
C6	C5	H18	90.0°	111.0°
C5	C6	C3	90.0°	110.7°
C6	C5	H3	90.0°	111.0°
N8	C5	H18	90.0°	110.9°
N8	C5	H3	90.0°	110.9°
O1	C3	H19	90.0°	109.5°
O1	C3	H20	90.0°	109.5°
C3	O1	C4	90.0°	117.0°
O1	C3	C6	90.0°	109.5°
H17	C6	C3	90.0°	110.8°
H18	C5	H3	90.0°	110.9°
H19	C3	H20	90.0°	109.4°
H19	C3	C6	90.0°	109.5°
H20	C3	C6	90.0°	109.4°
O1	C4	O2	90.0°	120.0°
O1	C4	O3	90.0°	120.0°
O2	C4	O3	90.0°	120.0°
C4	O3	H21	90.0°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N8	C39	C40	H5	120.5°	120.0°
N8	C39	C40	H6	120.5°	120.1°
N8	C39	C40	N9	19.7°	175.2°
N8	C39	C40	O9	161.2°	4.8°
N8	C39	H5	H6	118.4°	120.1°
C39	N8	N1	C5	90.0°	119.8°
C39	N8	N1	N2	90.0°	144.0°
C39	N8	C5	C6	90.0°	156.5°
C39	N8	N1	H2	90.0°	21.8°
C39	N8	C5	H18	90.0°	85.3°
C39	N8	C5	H3	90.0°	38.3°
C39	C40	N9	O9	179.1°	180.0°
C39	C40	N9	C41	175.4°	179.9°
C39	C40	N9	H1	4.6°	0.2°
C40	C39	H5	H6	118.4°	119.9°
C40	C39	N8	N1	83.9°	65.6°
C40	C39	N8	C5	83.9°	178.4°
C40	N9	C41	H1	180.0°	179.8°
C40	N9	C41	C42	178.1°	180.0°
N9	C40	C39	H5	100.8°	64.9°
N9	C40	C39	H6	140.3°	55.1°
C40	N9	C41	H7	61.7°	60.0°
C40	N9	C41	H8	57.9°	60.1°
N9	C41	C42	H7	120.2°	120.0°
N9	C41	C42	H8	120.2°	119.9°
N9	C41	C42	C43	179.3°	180.0°
C41	N9	C40	O9	5.5°	0.1°
N9	C41	H7	H8	119.5°	120.0°
N9	C41	C42	H9	59.8°	60.0°
N9	C41	C42	H10	58.4°	60.1°
C41	C42	C43	H9	120.8°	120.0°
C41	C42	C43	H10	120.9°	119.9°
C41	C42	C43	C48	116.0°	90.0°
C41	C42	C43	C44	66.2°	89.7°
C42	C41	N9	H1	1.9°	0.2°
C42	C41	H7	H8	119.5°	120.1°
C41	C42	H9	H10	117.3°	120.0°
C42	C43	C48	C44	177.9°	179.8°
C42	C43	C48	C47	176.0°	179.8°
C42	C43	C44	C45	176.9°	180.0°
C43	C42	C41	H7	59.1°	60.0°
C43	C42	C41	H8	60.5°	60.1°
C43	C42	H9	H10	117.3°	120.1°
C42	C43	C44	H11	3.1°	0.0°
C42	C43	C48	H16	4.0°	0.0°
O9	C40	N9	H1	174.5°	179.8°
O9	C40	C39	H5	78.2°	115.1°
O9	C40	C39	H6	40.7°	124.9°
C43	C48	C47	H16	180.0°	179.8°
C48	C43	C44	C45	1.0°	0.3°
C43	C48	C47	C46	1.8°	0.4°
C48	C43	C42	H9	4.9°	29.9°
C48	C43	C42	H10	123.2°	150.0°
C48	C43	C44	H11	179.0°	179.8°
C43	C48	C47	H15	178.2°	179.8°
C44	C43	C48	C47	1.9°	0.4°
C43	C44	C45	H11	180.0°	180.0°
C43	C44	C45	C46	0.1°	0.0°
C44	C43	C42	H9	172.9°	150.3°
C44	C43	C42	H10	54.6°	30.2°
C43	C44	C45	H12	179.9°	179.9°
C44	C43	C48	H16	178.1°	179.7°
C48	C47	C46	H15	180.0°	179.8°
C48	C47	C46	C45	0.7°	0.2°
C48	C47	C46	S1	179.1°	179.8°
C44	C45	C46	C47	0.2°	0.0°
C44	C45	C46	H12	180.0°	180.0°
C44	C45	C46	S1	180.0°	180.0°
C47	C46	C45	S1	179.8°	180.0°
C47	C46	S1	N10	129.4°	90.0°
C47	C46	S1	O11	12.9°	156.5°
C47	C46	S1	O10	112.3°	23.6°
C47	C46	C45	H12	179.8°	180.0°
C46	C47	C48	H16	178.2°	179.8°
C45	C46	S1	N10	50.7°	90.0°
C45	C46	S1	O11	167.3°	23.5°
C45	C46	S1	O10	67.5°	156.4°
C46	C45	C44	H11	179.9°	180.0°
C45	C46	C47	H15	179.3°	180.0°
C46	S1	N10	O11	113.9°	113.6°
C46	S1	N10	O10	114.7°	113.6°
C46	S1	O11	O10	117.5°	123.0°
S1	C46	C45	H12	0.0°	0.0°
C46	S1	N10	H13	180.0°	150.0°
C46	S1	N10	H14	60.0°	30.0°
S1	C46	C47	H15	0.8°	0.0°
N10	S1	O11	O10	127.9°	122.9°
S1	N10	H13	H14	120.0°	180.0°
O11	S1	N10	H13	66.1°	96.4°
O11	S1	N10	H14	53.8°	83.6°
O10	S1	N10	H13	65.3°	36.5°
O10	S1	N10	H14	174.7°	143.6°
H1	N9	C41	H7	118.3°	120.2°
H1	N9	C41	H8	122.1°	119.8°
H5	C39	N8	N1	36.6°	54.3°
H5	C39	N8	C5	36.6°	61.7°
H6	C39	N8	N1	155.6°	174.4°
H6	C39	N8	C5	155.6°	58.4°
H7	C41	C42	H9	180.0°	180.0°
H7	C41	C42	H10	61.7°	59.9°
H8	C41	C42	H9	60.3°	59.9°
H8	C41	C42	H10	178.6°	180.0°
H11	C44	C45	H12	0.1°	0.0°
H15	C47	C48	H16	1.7°	0.0°
N8	N1	N2	H2	90.0°	122.2°
N8	N1	N2	C6	90.0°	0.6°
N1	N8	C5	C6	90.0°	36.7°
N8	N1	N2	H4	90.0°	122.0°
N1	N8	C5	H18	90.0°	154.8°
N1	N8	C5	H3	90.0°	81.5°
N1	N2	C6	H4	90.0°	121.4°
N1	N2	C6	C5	90.0°	22.0°
N2	N1	N8	C5	90.0°	24.2°
N1	N2	C6	H17	90.0°	96.4°
N1	N2	C6	C3	90.0°	140.4°
N2	C6	C5	H17	90.0°	118.4°
N2	C6	C5	C3	90.0°	118.4°
N2	C6	C5	N8	90.0°	36.0°
N2	C6	C3	O1	90.0°	66.5°
C6	N2	N1	H2	90.0°	121.6°
N2	C6	H17	C3	90.0°	123.1°
N2	C6	C5	H18	90.0°	154.1°
N2	C6	C3	H19	90.0°	173.5°
N2	C6	C3	H20	90.0°	53.5°
N2	C6	C5	H3	90.0°	82.2°
C6	C5	N8	H18	90.0°	118.2°
C6	C5	N8	H3	90.0°	118.2°
C5	C6	C3	O1	90.0°	179.7°
C5	C6	N2	H4	90.0°	99.4°
C5	C6	H17	C3	90.0°	123.1°
C6	C5	H18	H3	90.0°	123.8°
C5	C6	C3	H19	90.0°	59.7°
C5	C6	C3	H20	90.0°	60.2°
C5	N8	N1	H2	90.0°	98.0°
N8	C5	C6	H17	90.0°	82.4°
N8	C5	H18	H3	90.0°	123.7°
N8	C5	C6	C3	90.0°	154.4°
O1	C3	C6	H17	90.0°	56.7°
O1	C3	H19	H20	90.0°	120.0°
O1	C3	H19	C6	90.0°	120.0°
O1	C3	H20	C6	90.0°	120.0°
C3	O1	C4	O2	90.0°	0.0°
C3	O1	C4	O3	90.0°	180.0°
H2	N1	N2	H4	90.0°	0.2°
H4	N2	C6	H17	90.0°	142.2°
H4	N2	C6	C3	90.0°	19.1°
H17	C6	C5	H18	90.0°	35.7°
H17	C6	C3	H19	90.0°	63.4°
H17	C6	C3	H20	90.0°	176.7°
H17	C6	C5	H3	90.0°	159.4°
H18	C5	C6	C3	90.0°	87.5°
H19	C3	H20	C6	90.0°	120.0°
H19	C3	O1	C4	90.0°	60.0°
H20	C3	O1	C4	90.0°	60.0°
O1	C4	O2	O3	90.0°	180.0°
O1	C4	O3	H21	90.0°	180.0°
C4	O1	C3	C6	90.0°	180.0°
O2	C4	O3	H21	90.0°	0.0°
C3	C6	C5	H3	90.0°	36.3°

Release date:	2023-01-18
Definition date:	2023-01-10
Last modified:	2023-01-13
Release status:	REL
Processing site:	PDBE
Derived from:	7OYO