RZJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C04	C05	sing	1.53Å	1.52Å
C04	C03	sing	1.53Å	1.51Å
C07	C08	doub	1.38Å	1.40Å	Aromatic
C07	C06	sing	1.39Å	1.41Å	Aromatic
C08	C09	sing	1.38Å	1.41Å	Aromatic
C05	C06	sing	1.51Å	1.56Å
C06	C11	doub	1.38Å	1.40Å	Aromatic
O14	S12	doub	1.42Å	1.47Å
N15	S12	sing	1.66Å	1.71Å
C03	N02	sing	1.46Å	1.44Å
C09	S12	sing	1.76Å	1.80Å
C09	C10	doub	1.38Å	1.40Å	Aromatic
C11	C10	sing	1.40Å	1.41Å	Aromatic
C11	N02	sing	1.40Å	1.47Å
S12	O13	doub	1.42Å	1.46Å
N02	C01	sing	1.47Å	1.45Å
C10	H1	sing	1.08Å	1.08Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C03	H5	sing	1.09Å	1.10Å
C03	H6	sing	1.09Å	1.10Å
C04	H7	sing	1.09Å	1.10Å
C04	H8	sing	1.09Å	1.10Å
C05	H9	sing	1.09Å	1.10Å
C05	H10	sing	1.09Å	1.10Å
C07	H11	sing	1.08Å	1.08Å
C08	H12	sing	1.08Å	1.08Å
N15	H13	sing	0.97Å	1.00Å
N15	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C05	C04	C03	115.4°	108.0°
C04	C05	C06	111.2°	109.6°
C05	C04	H7	108.0°	109.8°
C05	C04	H8	108.0°	109.8°
C04	C05	H9	109.0°	109.4°
C04	C05	H10	109.0°	109.4°
C04	C03	N02	117.3°	108.6°
C04	C03	H5	107.5°	109.6°
C04	C03	H6	107.5°	109.8°
C03	C04	H7	108.0°	109.8°
C03	C04	H8	108.0°	109.8°
C08	C07	C06	119.8°	120.5°
C07	C08	C09	118.7°	119.9°
C08	C07	H11	120.1°	119.8°
C07	C08	H12	120.6°	120.1°
C07	C06	C05	120.5°	118.1°
C07	C06	C11	121.3°	119.8°
C06	C07	H11	120.1°	119.7°
C08	C09	S12	120.7°	120.0°
C08	C09	C10	121.9°	120.0°
C09	C08	H12	120.7°	120.0°
C05	C06	C11	118.1°	122.1°
C06	C05	H9	109.1°	109.4°
C06	C05	H10	109.1°	109.4°
C06	C11	C10	119.0°	119.4°
C06	C11	N02	119.0°	122.9°
O14	S12	N15	113.0°	106.4°
O14	S12	C09	110.6°	106.4°
O14	S12	O13	101.8°	123.2°
N15	S12	C09	110.3°	107.2°
N15	S12	O13	113.3°	106.4°
S12	N15	H13	109.5°	120.1°
S12	N15	H14	109.4°	120.0°
C03	N02	C11	119.3°	113.1°
C03	N02	C01	117.1°	111.0°
N02	C03	H5	107.5°	109.6°
N02	C03	H6	107.5°	109.5°
S12	C09	C10	117.4°	120.0°
C09	S12	O13	107.4°	106.4°
C09	C10	C11	119.3°	120.4°
C09	C10	H1	120.4°	119.8°
C10	C11	N02	122.0°	117.7°
C11	C10	H1	120.3°	119.8°
C11	N02	C01	118.9°	111.0°
N02	C01	H2	109.5°	109.4°
N02	C01	H3	109.5°	109.5°
N02	C01	H4	109.4°	109.4°
H2	C01	H3	109.5°	109.6°
H2	C01	H4	109.5°	109.4°
H3	C01	H4	109.5°	109.5°
H5	C03	H6	109.5°	109.7°
H7	C04	H8	109.5°	109.7°
H9	C05	H10	109.5°	109.5°
H13	N15	H14	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C05	C04	C03	H7	120.9°	119.7°
C05	C04	C03	H8	120.8°	119.6°
C04	C05	C06	C07	143.5°	164.3°
C04	C05	C06	H9	120.2°	120.0°
C04	C05	C06	H10	120.3°	120.0°
C04	C05	C06	C11	35.9°	15.7°
C05	C04	C03	N02	17.6°	68.2°
C05	C04	C03	H5	138.7°	51.5°
C05	C04	C03	H6	103.5°	172.0°
C05	C04	H7	H8	117.3°	120.7°
C04	C05	H9	H10	119.2°	119.9°
C03	C04	C05	C06	44.4°	47.3°
C04	C03	N02	H5	121.1°	119.7°
C04	C03	N02	H6	121.1°	119.9°
C04	C03	N02	C11	20.8°	53.4°
C04	C03	N02	C01	176.3°	178.9°
C04	C03	H5	H6	116.4°	120.6°
C03	C04	H7	H8	117.3°	120.7°
C03	C04	C05	H9	75.9°	167.3°
C03	C04	C05	H10	164.7°	72.7°
C08	C07	C06	H11	180.0°	179.7°
C07	C08	C09	H12	180.0°	179.8°
C08	C07	C06	C05	179.7°	180.0°
C08	C07	C06	C11	0.2°	0.0°
C07	C08	C09	S12	179.7°	179.8°
C07	C08	C09	C10	0.1°	0.1°
C06	C07	C08	C09	0.1°	0.3°
C07	C06	C05	C11	179.4°	180.0°
C07	C06	C11	C10	0.3°	0.4°
C07	C06	C11	N02	179.9°	179.1°
C07	C06	C05	H9	96.3°	44.3°
C07	C06	C05	H10	23.2°	75.7°
C06	C07	C08	H12	179.9°	179.9°
C08	C09	S12	O14	116.2°	23.6°
C08	C09	S12	N15	9.6°	90.0°
C08	C09	S12	C10	179.6°	179.9°
C08	C09	C10	C11	0.1°	0.4°
C08	C09	S12	O13	133.5°	156.5°
C08	C09	C10	H1	179.8°	180.0°
C09	C08	C07	H11	179.9°	180.0°
C05	C06	C11	C10	179.8°	179.5°
C05	C06	C11	N02	0.5°	0.9°
C06	C05	C04	H7	76.5°	72.3°
C06	C05	C04	H8	165.3°	167.0°
C06	C05	H9	H10	119.2°	119.9°
C05	C06	C07	H11	0.3°	0.3°
C06	C11	N02	C03	30.7°	20.3°
C06	C11	C10	C09	0.3°	0.7°
C06	C11	C10	N02	179.8°	179.6°
C06	C11	N02	C01	174.2°	145.8°
C06	C11	C10	H1	179.7°	179.7°
C11	C06	C05	H9	84.3°	135.7°
C11	C06	C05	H10	156.2°	104.3°
C11	C06	C07	H11	179.7°	179.7°
O14	S12	N15	C09	124.4°	113.5°
O14	S12	N15	O13	115.1°	133.0°
O14	S12	C09	O13	110.3°	132.9°
O14	S12	C09	C10	64.1°	156.5°
O14	S12	N15	H13	180.0°	113.6°
O14	S12	N15	H14	60.0°	66.5°
N15	S12	C09	O13	123.9°	113.5°
N15	S12	C09	C10	170.1°	89.9°
S12	N15	H13	H14	120.0°	180.0°
C03	N02	C11	C10	149.5°	160.1°
C03	N02	C11	C01	155.1°	125.5°
C03	N02	C01	H2	180.0°	52.1°
C03	N02	C01	H3	60.0°	172.2°
C03	N02	C01	H4	60.0°	67.8°
N02	C03	H5	H6	116.5°	120.3°
N02	C03	C04	H7	103.3°	51.4°
N02	C03	C04	H8	138.4°	172.1°
S12	C09	C10	C11	179.8°	179.7°
S12	C09	C10	H1	0.2°	0.1°
S12	C09	C08	H12	0.3°	0.0°
C09	S12	N15	H13	55.6°	0.0°
C09	S12	N15	H14	64.4°	180.0°
C09	C10	C11	H1	180.0°	179.6°
C09	C10	C11	N02	180.0°	179.0°
C10	C09	S12	O13	46.1°	23.6°
C10	C09	C08	H12	179.9°	179.9°
C10	C11	N02	C01	5.5°	34.6°
N02	C11	C10	H1	0.0°	0.7°
C11	N02	C01	H2	24.4°	178.9°
C11	N02	C01	H3	95.6°	61.1°
C11	N02	C01	H4	144.4°	58.9°
C11	N02	C03	H5	100.3°	66.3°
C11	N02	C03	H6	141.9°	173.3°
O13	S12	N15	H13	64.8°	113.5°
O13	S12	N15	H14	175.2°	66.5°
N02	C01	H2	H3	120.0°	120.1°
N02	C01	H2	H4	120.0°	119.9°
N02	C01	H3	H4	120.0°	120.0°
C01	N02	C03	H5	55.2°	59.2°
C01	N02	C03	H6	62.6°	61.2°
H2	C01	H3	H4	120.0°	120.0°
H5	C03	C04	H7	17.8°	171.2°
H5	C03	C04	H8	100.4°	68.1°
H6	C03	C04	H7	135.6°	68.3°
H6	C03	C04	H8	17.3°	52.4°
H7	C04	C05	H9	163.3°	47.7°
H7	C04	C05	H10	43.8°	167.7°
H8	C04	C05	H9	45.0°	73.0°
H8	C04	C05	H10	74.5°	46.9°
H11	C07	C08	H12	0.1°	0.2°

Release date:	2020-03-11
Definition date:	2020-03-03
Last modified:	2020-03-06
Release status:	REL
Processing site:	RCSB
Derived from:	5R81