S3R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C09	C08	sing	1.53Å	1.53Å
C09	C07	sing	1.53Å	1.53Å
C08	C07	sing	1.53Å	1.53Å
C07	N06	sing	1.46Å	1.47Å
C01	C02	sing	1.51Å	1.54Å
N06	C02	sing	1.35Å	1.36Å	Aromatic
N06	C05	sing	1.35Å	1.36Å	Aromatic
C02	N03	doub	1.31Å	1.32Å	Aromatic
C05	C10	sing	1.51Å	1.54Å
C05	N04	doub	1.31Å	1.31Å	Aromatic
N03	N04	sing	1.29Å	1.34Å	Aromatic
C10	N11	sing	1.46Å	1.47Å
N11	C12	sing	1.39Å	1.46Å
CL15	C14	sing	1.74Å	1.78Å
N13	C12	doub	1.32Å	1.33Å	Aromatic
N13	C14	sing	1.32Å	1.33Å	Aromatic
C12	C18	sing	1.40Å	1.39Å	Aromatic
C14	C16	doub	1.38Å	1.39Å	Aromatic
C18	N17	doub	1.32Å	1.32Å	Aromatic
C18	N19	sing	1.39Å	1.47Å
C16	N17	sing	1.32Å	1.32Å	Aromatic
C16	H161	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C09	H092	sing	1.09Å	1.10Å
C09	H091	sing	1.09Å	1.10Å
N11	H111	sing	0.97Å	1.00Å
N19	H191	sing	0.97Å	1.00Å
N19	H192	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C08	C09	C07	60.1°	60.0°
C09	C08	C07	60.1°	60.0°
C09	C08	H082	120.0°	117.5°
C09	C08	H081	120.0°	117.5°
C08	C09	H092	120.0°	117.5°
C08	C09	H091	120.0°	117.4°
C09	C07	C08	59.8°	60.0°
C09	C07	N06	129.7°	117.5°
C09	C07	H071	109.1°	117.5°
C07	C09	H092	120.0°	117.5°
C07	C09	H091	120.0°	117.5°
C08	C07	N06	130.3°	117.5°
C08	C07	H071	109.1°	117.5°
C07	C08	H082	120.0°	117.5°
C07	C08	H081	120.0°	117.5°
C07	N06	C02	126.8°	126.9°
C07	N06	C05	126.6°	127.0°
N06	C07	H071	109.9°	115.6°
C01	C02	N06	127.1°	126.4°
C01	C02	N03	124.4°	126.3°
C02	C01	H012	109.5°	109.4°
C02	C01	H011	109.5°	109.5°
C02	C01	H013	109.5°	109.5°
C02	N06	C05	106.6°	106.1°
N06	C02	N03	108.5°	107.3°
N06	C05	C10	128.1°	126.4°
N06	C05	N04	108.1°	107.3°
C02	N03	N04	107.8°	109.7°
C10	C05	N04	123.8°	126.3°
C05	C10	N11	108.7°	109.5°
C05	C10	H101	109.6°	109.5°
C05	C10	H102	109.7°	109.5°
C05	N04	N03	109.0°	109.7°
C10	N11	C12	117.6°	120.0°
N11	C10	H101	109.7°	109.5°
N11	C10	H102	109.7°	109.5°
C10	N11	H111	107.4°	120.0°
N11	C12	N13	119.8°	120.1°
N11	C12	C18	119.3°	120.1°
C12	N11	H111	107.4°	120.0°
CL15	C14	N13	120.8°	119.9°
CL15	C14	C16	119.9°	119.8°
C12	N13	C14	120.1°	120.0°
N13	C12	C18	120.9°	119.7°
N13	C14	C16	119.3°	120.3°
C12	C18	N17	117.9°	119.8°
C12	C18	N19	121.5°	120.1°
C14	C16	N17	119.5°	120.2°
C14	C16	H161	120.2°	119.9°
N17	C18	N19	120.6°	120.1°
C18	N17	C16	122.3°	120.0°
C18	N19	H191	109.5°	120.0°
C18	N19	H192	109.5°	120.0°
N17	C16	H161	120.2°	119.9°
H101	C10	H102	109.5°	109.4°
H012	C01	H011	109.4°	109.5°
H012	C01	H013	109.4°	109.4°
H011	C01	H013	109.5°	109.5°
H082	C08	H081	109.5°	115.6°
H092	C09	H091	109.4°	115.6°
H191	N19	H192	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C08	C09	C07	H092	109.5°	107.5°
C08	C09	C07	H091	109.5°	107.4°
C09	C08	C07	H082	109.5°	107.5°
C09	C08	C07	H081	109.5°	107.4°
C08	C09	C07	N06	119.3°	107.5°
C08	C09	C07	H071	101.5°	107.5°
C09	C08	H082	H081	144.7°	145.7°
C08	C09	H092	H091	144.7°	145.7°
C09	C07	N06	H071	138.9°	145.7°
C09	C07	N06	C02	40.6°	47.4°
C09	C07	N06	C05	139.3°	132.6°
C07	C09	H092	H091	144.7°	145.7°
C08	C07	N06	H071	139.9°	145.6°
C08	C07	N06	C02	121.7°	116.0°
C08	C07	N06	C05	58.1°	63.9°
C07	C08	H082	H081	144.7°	145.7°
C07	N06	C02	C01	0.0°	0.1°
C07	N06	C02	C05	179.9°	179.9°
C07	N06	C02	N03	179.9°	179.7°
C07	N06	C05	C10	0.3°	0.1°
C07	N06	C05	N04	179.8°	179.7°
N06	C07	C08	H082	132.1°	0.1°
N06	C07	C08	H081	8.9°	145.0°
N06	C07	C09	H092	9.8°	145.1°
N06	C07	C09	H091	131.2°	0.0°
C01	C02	N06	N03	179.9°	179.8°
C01	C02	N06	C05	179.9°	179.9°
C01	C02	N03	N04	180.0°	180.0°
C02	C01	H012	H011	120.0°	120.0°
C02	C01	H012	H013	120.0°	120.0°
C02	C01	H011	H013	120.0°	120.0°
C02	N06	C05	C10	179.6°	179.8°
C02	N06	C05	N04	0.3°	0.4°
N06	C02	N03	N04	0.1°	0.2°
N06	C02	C01	H012	179.9°	85.2°
N06	C02	C01	H011	60.1°	34.9°
N06	C02	C01	H013	59.9°	154.9°
C02	N06	C07	H071	98.4°	98.3°
C05	N06	C02	N03	0.2°	0.4°
N06	C05	C10	N04	179.9°	179.7°
N06	C05	N04	N03	0.3°	0.2°
N06	C05	C10	N11	158.5°	89.8°
N06	C05	C10	H101	81.6°	30.3°
N06	C05	C10	H102	38.6°	150.2°
C05	N06	C07	H071	81.8°	81.7°
C02	N03	N04	C05	0.1°	0.0°
N03	C02	C01	H012	0.0°	95.1°
N03	C02	C01	H011	120.0°	144.9°
N03	C02	C01	H013	120.0°	24.8°
C10	C05	N04	N03	179.6°	180.0°
C05	C10	N11	H101	119.9°	120.0°
C05	C10	N11	H102	119.9°	120.0°
C05	C10	N11	C12	78.9°	180.0°
C05	C10	H101	H102	120.3°	120.0°
C05	C10	N11	H111	42.3°	0.1°
N04	C05	C10	N11	21.4°	90.0°
N04	C05	C10	H101	98.5°	150.0°
N04	C05	C10	H102	141.3°	30.0°
C10	N11	C12	H111	121.2°	179.9°
C10	N11	C12	N13	15.3°	0.0°
C10	N11	C12	C18	164.3°	179.9°
N11	C10	H101	H102	120.4°	120.0°
N11	C12	N13	C18	179.5°	179.9°
N11	C12	N13	C14	179.9°	179.9°
N11	C12	C18	N17	179.5°	180.0°
N11	C12	C18	N19	0.7°	0.3°
C12	N11	C10	H101	161.3°	60.0°
C12	N11	C10	H102	41.0°	60.0°
CL15	C14	N13	C12	179.9°	179.7°
CL15	C14	N13	C16	179.7°	179.4°
CL15	C14	C16	N17	179.3°	180.0°
CL15	C14	C16	H161	0.7°	0.5°
C12	N13	C14	C16	0.2°	0.4°
N13	C12	C18	N17	0.0°	0.1°
N13	C12	C18	N19	179.8°	179.8°
N13	C12	N11	H111	136.4°	179.9°
C14	N13	C12	C18	0.4°	0.1°
N13	C14	C16	N17	0.4°	0.6°
N13	C14	C16	H161	179.6°	179.9°
C12	C18	N17	N19	179.8°	179.7°
C12	C18	N17	C16	0.6°	0.3°
C18	C12	N11	H111	43.1°	0.0°
C12	C18	N19	H191	179.8°	179.7°
C12	C18	N19	H192	60.1°	0.3°
C14	C16	N17	C18	0.8°	0.5°
C14	C16	N17	H161	180.0°	179.5°
C18	N17	C16	H161	179.2°	180.0°
N17	C18	N19	H191	0.0°	0.1°
N17	C18	N19	H192	120.0°	180.0°
N19	C18	N17	C16	179.2°	180.0°
C18	N19	H191	H192	120.0°	179.9°
H101	C10	N11	H111	77.6°	119.9°
H102	C10	N11	H111	162.1°	120.1°
H012	C01	H011	H013	119.9°	120.0°
H071	C07	C08	H082	8.0°	145.0°
H071	C07	C08	H081	149.0°	0.1°
H071	C07	C09	H092	149.0°	0.0°
H071	C07	C09	H091	8.0°	145.1°
H082	C08	C09	H092	141.0°	145.0°
H082	C08	C09	H091	0.0°	0.1°
H081	C08	C09	H092	0.0°	0.0°
H081	C08	C09	H091	141.0°	145.1°

Release date:	2022-07-13
Definition date:	2022-06-23
Last modified:	2022-07-08
Release status:	REL
Processing site:	RCSB
Derived from:	5SPJ