S46

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O16	C14	sing	1.36Å	1.34Å
C14	C13	doub	1.39Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.42Å	Aromatic
C15	C11	doub	1.38Å	1.42Å	Aromatic
C12	C10	doub	1.40Å	1.42Å	Aromatic
C11	C10	sing	1.40Å	1.37Å	Aromatic
C10	C08	sing	1.48Å	1.50Å
C04	C05	sing	1.53Å	1.49Å
C04	N03	sing	1.47Å	1.43Å
C05	N06	sing	1.47Å	1.43Å
C08	N06	sing	1.35Å	1.45Å
C08	O09	doub	1.22Å	1.21Å
N03	C07	sing	1.47Å	1.18Å
N03	C02	sing	1.47Å	1.45Å
N06	C01	sing	1.47Å	1.41Å
C02	C01	sing	1.53Å	1.49Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C02	H3	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
C04	H6	sing	1.09Å	1.10Å
C04	H7	sing	1.09Å	1.10Å
C05	H8	sing	1.09Å	1.10Å
C05	H9	sing	1.09Å	1.10Å
C07	H10	sing	1.09Å	1.10Å
C07	H11	sing	1.09Å	1.10Å
C07	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C15	H16	sing	1.08Å	1.08Å
O16	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O16	C14	C13	121.1°	119.9°
O16	C14	C15	117.6°	119.9°
C14	O16	H17	109.5°	114.0°
C13	C14	C15	121.3°	120.2°
C14	C13	C12	120.1°	120.1°
C14	C13	H15	120.0°	119.9°
C14	C15	C11	119.3°	120.1°
C14	C15	H16	120.4°	120.0°
C13	C12	C10	118.0°	119.9°
C13	C12	H14	121.0°	120.0°
C12	C13	H15	119.9°	120.0°
C15	C11	C10	119.6°	119.9°
C15	C11	H13	120.2°	120.0°
C11	C15	H16	120.3°	120.0°
C12	C10	C11	121.7°	119.8°
C12	C10	C08	120.7°	120.1°
C10	C12	H14	121.0°	120.0°
C11	C10	C08	117.6°	120.1°
C10	C11	H13	120.2°	120.1°
C10	C08	N06	120.2°	120.0°
C10	C08	O09	120.4°	120.0°
C05	C04	N03	113.9°	109.3°
C04	C05	N06	115.4°	108.6°
C05	C04	H6	108.4°	109.5°
C05	C04	H7	108.3°	109.5°
C04	C05	H8	107.9°	109.6°
C04	C05	H9	108.0°	109.6°
C04	N03	C07	110.8°	111.0°
C04	N03	C02	111.8°	111.3°
N03	C04	H6	108.3°	109.5°
N03	C04	H7	108.4°	109.5°
C05	N06	C08	122.1°	120.9°
C05	N06	C01	118.4°	118.0°
N06	C05	H8	108.0°	109.6°
N06	C05	H9	108.0°	109.6°
N06	C08	O09	119.2°	120.0°
C08	N06	C01	119.4°	121.2°
C07	N03	C02	110.3°	111.0°
N03	C07	H10	109.5°	109.5°
N03	C07	H11	109.4°	109.5°
N03	C07	H12	109.5°	109.5°
N03	C02	C01	112.8°	109.3°
N03	C02	H3	108.6°	109.5°
N03	C02	H4	108.6°	109.6°
N06	C01	C02	114.6°	108.7°
N06	C01	H1	108.2°	109.7°
N06	C01	H2	108.2°	109.6°
C02	C01	H1	108.2°	109.6°
C02	C01	H2	108.2°	109.6°
C01	C02	H3	108.6°	109.5°
C01	C02	H4	108.6°	109.5°
H1	C01	H2	109.5°	109.6°
H3	C02	H4	109.5°	109.4°
H6	C04	H7	109.5°	109.5°
H8	C05	H9	109.5°	109.8°
H10	C07	H11	109.5°	109.5°
H10	C07	H12	109.5°	109.4°
H11	C07	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O16	C14	C13	C15	178.3°	179.8°
O16	C14	C13	C12	178.7°	180.0°
O16	C14	C15	C11	178.4°	179.9°
O16	C14	C13	H15	1.3°	0.1°
O16	C14	C15	H16	1.6°	0.2°
C14	C13	C12	H15	180.0°	179.9°
C13	C14	C15	C11	0.1°	0.2°
C14	C13	C12	C10	0.8°	0.1°
C14	C13	C12	H14	179.2°	180.0°
C13	C14	C15	H16	179.9°	180.0°
C13	C14	O16	H17	180.0°	90.0°
C15	C14	C13	C12	0.4°	0.2°
C14	C15	C11	H16	180.0°	179.8°
C14	C15	C11	C10	0.2°	0.1°
C14	C15	C11	H13	179.8°	180.0°
C15	C14	C13	H15	179.6°	179.7°
C15	C14	O16	H17	1.7°	90.3°
C13	C12	C10	H14	180.0°	180.0°
C13	C12	C10	C11	1.0°	0.4°
C13	C12	C10	C08	179.9°	180.0°
C15	C11	C10	C12	0.7°	0.4°
C15	C11	C10	H13	180.0°	179.8°
C15	C11	C10	C08	179.6°	180.0°
C12	C10	C11	C08	178.9°	179.7°
C12	C10	C08	N06	117.6°	38.6°
C12	C10	C08	O09	57.0°	141.4°
C12	C10	C11	H13	179.4°	179.8°
C10	C12	C13	H15	179.2°	180.0°
C11	C10	C08	N06	63.5°	141.8°
C11	C10	C08	O09	122.0°	38.2°
C11	C10	C12	H14	179.0°	179.7°
C10	C11	C15	H16	179.8°	179.7°
C10	C08	N06	C05	4.5°	174.2°
C10	C08	N06	O09	174.6°	180.0°
C10	C08	N06	C01	179.5°	5.9°
C08	C10	C11	H13	0.4°	0.1°
C08	C10	C12	H14	0.1°	0.0°
C05	C04	N03	H6	120.7°	120.0°
C05	C04	N03	H7	120.6°	120.0°
C04	C05	N06	H8	120.8°	119.7°
C04	C05	N06	H9	120.9°	119.7°
C04	C05	N06	C08	144.3°	128.8°
C05	C04	N03	C07	168.5°	172.8°
C05	C04	N03	C02	45.0°	63.1°
C04	C05	N06	C01	39.6°	51.1°
C05	C04	H6	H7	118.0°	120.1°
C04	C05	H8	H9	117.3°	120.4°
N03	C04	C05	N06	2.5°	53.9°
C04	N03	C07	C02	124.4°	124.3°
C04	N03	C02	C01	58.4°	63.1°
C04	N03	C02	H3	178.9°	56.9°
C04	N03	C02	H4	62.1°	176.9°
N03	C04	H6	H7	118.0°	120.1°
N03	C04	C05	H8	118.4°	173.5°
N03	C04	C05	H9	123.4°	65.9°
C04	N03	C07	H10	180.0°	175.7°
C04	N03	C07	H11	60.0°	55.7°
C04	N03	C07	H12	60.0°	64.3°
C05	N06	C08	C01	176.1°	179.9°
C05	N06	C08	O09	179.1°	5.8°
C05	N06	C01	C02	26.3°	51.1°
C05	N06	C01	H1	94.5°	68.7°
C05	N06	C01	H2	147.0°	170.9°
N06	C05	C04	H6	118.2°	66.1°
N06	C05	C04	H7	123.1°	173.8°
N06	C05	H8	H9	117.3°	120.5°
C08	N06	C01	C02	157.5°	128.8°
C08	N06	C01	H1	81.8°	111.4°
C08	N06	C01	H2	36.7°	9.0°
C08	N06	C05	H8	94.8°	9.1°
C08	N06	C05	H9	23.4°	111.4°
O09	C08	N06	C01	4.8°	174.1°
C07	N03	C02	C01	177.7°	172.7°
C07	N03	C02	H3	57.2°	67.3°
C07	N03	C02	H4	61.8°	52.7°
C07	N03	C04	H6	70.8°	67.3°
C07	N03	C04	H7	47.9°	52.8°
N03	C07	H10	H11	120.0°	120.0°
N03	C07	H10	H12	120.0°	120.0°
N03	C07	H11	H12	120.0°	120.0°
N03	C02	C01	N06	22.3°	54.0°
N03	C02	C01	H3	120.5°	120.0°
N03	C02	C01	H4	120.5°	120.0°
N03	C02	C01	H1	143.0°	65.9°
N03	C02	C01	H2	98.5°	173.7°
N03	C02	H3	H4	118.5°	120.1°
C02	N03	C04	H6	165.6°	56.9°
C02	N03	C04	H7	75.7°	176.9°
C02	N03	C07	H10	55.6°	60.0°
C02	N03	C07	H11	175.6°	180.0°
C02	N03	C07	H12	64.4°	60.0°
N06	C01	C02	H1	120.8°	119.9°
N06	C01	C02	H2	120.8°	119.7°
N06	C01	H1	H2	117.7°	120.4°
N06	C01	C02	H3	142.7°	66.0°
N06	C01	C02	H4	98.3°	174.0°
C01	N06	C05	H8	81.3°	170.8°
C01	N06	C05	H9	160.4°	68.6°
C02	C01	H1	H2	117.6°	120.4°
C01	C02	H3	H4	118.5°	120.0°
H1	C01	C02	H3	96.5°	174.1°
H1	C01	C02	H4	22.5°	54.1°
H2	C01	C02	H3	22.0°	53.7°
H2	C01	C02	H4	141.0°	66.3°
H6	C04	C05	H8	120.9°	53.6°
H6	C04	C05	H9	2.7°	174.1°
H7	C04	C05	H8	2.3°	66.5°
H7	C04	C05	H9	116.0°	54.1°
H10	C07	H11	H12	120.0°	119.9°
H13	C11	C15	H16	0.2°	0.1°
H14	C12	C13	H15	0.8°	0.1°

Release date:	2014-06-18
Definition date:	2013-06-24
Last modified:	2014-06-13
Release status:	REL
Processing site:	PDBJ
Derived from:	4L94