6S0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.52Å
C19	N18	doub	1.31Å	1.33Å	Aromatic
C19	C11	sing	1.39Å	1.43Å	Aromatic
C02	C11	sing	1.51Å	1.50Å
C02	N03	sing	1.47Å	1.43Å
N18	C14	sing	1.35Å	1.37Å	Aromatic
C11	C12	doub	1.38Å	1.41Å	Aromatic
N03	C04	sing	1.40Å	1.46Å
C10	C04	doub	1.39Å	1.39Å	Aromatic
C10	C09	sing	1.39Å	1.45Å	Aromatic
C04	C05	sing	1.39Å	1.46Å	Aromatic
C09	C08	doub	1.38Å	1.40Å	Aromatic
C05	C06	sing	1.51Å	1.54Å
C05	N07	doub	1.32Å	1.32Å	Aromatic
C08	N07	sing	1.32Å	1.33Å	Aromatic
C14	C15	sing	1.45Å	1.52Å	Aromatic
C14	C13	doub	1.40Å	1.38Å	Aromatic
C12	C13	sing	1.40Å	1.47Å	Aromatic
C15	C16	doub	1.32Å	1.43Å	Aromatic
C13	S17	sing	1.76Å	1.66Å	Aromatic
C16	S17	sing	1.75Å	1.66Å	Aromatic
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
N03	H5	sing	0.97Å	1.00Å
C06	H6	sing	1.09Å	1.10Å
C06	H7	sing	1.09Å	1.10Å
C06	H8	sing	1.09Å	1.10Å
C08	H9	sing	1.08Å	1.08Å
C09	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C19	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C11	109.0°	109.5°
C01	C02	N03	109.5°	109.5°
C02	C01	H1	109.5°	109.5°
C02	C01	H2	109.5°	109.4°
C02	C01	H3	109.5°	109.5°
C01	C02	H4	108.4°	109.5°
N18	C19	C11	122.5°	121.3°
C19	N18	C14	120.6°	122.2°
N18	C19	H15	118.7°	119.3°
C19	C11	C02	120.2°	120.4°
C19	C11	C12	118.3°	119.2°
C11	C19	H15	118.7°	119.3°
C11	C02	N03	111.5°	109.5°
C02	C11	C12	121.5°	120.4°
C11	C02	H4	108.7°	109.5°
C02	N03	C04	121.2°	120.0°
N03	C02	H4	109.7°	109.5°
C02	N03	H5	106.5°	120.0°
N18	C14	C15	124.7°	129.0°
N18	C14	C13	121.5°	119.2°
C11	C12	C13	117.7°	118.7°
C11	C12	H12	121.1°	120.7°
N03	C04	C10	121.0°	120.5°
N03	C04	C05	121.8°	120.5°
C04	N03	H5	106.5°	120.0°
C04	C10	C09	118.6°	118.4°
C10	C04	C05	117.2°	119.0°
C04	C10	H11	120.7°	120.8°
C10	C09	C08	118.9°	119.2°
C10	C09	H10	120.6°	120.4°
C09	C10	H11	120.7°	120.8°
C04	C05	C06	120.2°	119.7°
C04	C05	N07	122.4°	120.7°
C09	C08	N07	121.7°	120.9°
C09	C08	H9	119.1°	119.5°
C08	C09	H10	120.5°	120.4°
C06	C05	N07	117.4°	119.7°
C05	C06	H6	109.5°	109.5°
C05	C06	H7	109.4°	109.5°
C05	C06	H8	109.5°	109.5°
C05	N07	C08	121.2°	121.8°
N07	C08	H9	119.2°	119.5°
C15	C14	C13	113.8°	111.7°
C14	C15	C16	109.2°	114.9°
C14	C15	H13	125.4°	122.5°
C14	C13	C12	119.3°	119.4°
C14	C13	S17	108.0°	109.8°
C12	C13	S17	132.8°	130.8°
C13	C12	H12	121.1°	120.7°
C15	C16	S17	109.0°	111.4°
C16	C15	H13	125.4°	122.5°
C15	C16	H14	125.5°	124.3°
C13	S17	C16	100.1°	92.1°
S17	C16	H14	125.5°	124.4°
H1	C01	H2	109.5°	109.4°
H1	C01	H3	109.5°	109.5°
H2	C01	H3	109.5°	109.5°
H6	C06	H7	109.5°	109.4°
H6	C06	H8	109.4°	109.5°
H7	C06	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C11	C19	91.4°	79.7°
C01	C02	C11	N03	121.0°	120.0°
C01	C02	C11	H4	118.0°	120.0°
C01	C02	N03	H4	118.8°	120.0°
C01	C02	C11	C12	88.8°	100.0°
C01	C02	N03	C04	157.7°	85.0°
C02	C01	H1	H2	120.0°	119.9°
C02	C01	H1	H3	120.0°	120.0°
C02	C01	H2	H3	120.0°	120.0°
C01	C02	N03	H5	80.6°	95.0°
N18	C19	C11	H15	180.0°	179.5°
N18	C19	C11	C02	179.9°	179.8°
N18	C19	C11	C12	0.0°	0.5°
C19	N18	C14	C15	180.0°	179.7°
C19	N18	C14	C13	0.0°	0.2°
C19	C11	C02	C12	179.8°	179.7°
C19	C11	C02	N03	147.7°	40.3°
C11	C19	N18	C14	0.0°	0.5°
C19	C11	C12	C13	0.0°	0.3°
C19	C11	C02	H4	26.6°	160.2°
C19	C11	C12	H12	180.0°	179.8°
C11	C02	N03	H4	120.4°	120.0°
C11	C02	N03	C04	81.6°	155.0°
C02	C11	C12	C13	179.8°	180.0°
C11	C02	C01	H1	180.0°	60.0°
C11	C02	C01	H2	60.0°	60.0°
C11	C02	C01	H3	60.0°	180.0°
C11	C02	N03	H5	40.1°	25.0°
C02	C11	C12	H12	0.2°	0.1°
C02	C11	C19	H15	0.2°	0.3°
N03	C02	C11	C12	32.2°	140.0°
C02	N03	C04	H5	121.7°	180.0°
C02	N03	C04	C10	25.3°	0.3°
C02	N03	C04	C05	155.0°	180.0°
N03	C02	C01	H1	57.8°	60.0°
N03	C02	C01	H2	62.2°	180.0°
N03	C02	C01	H3	177.8°	60.0°
N18	C14	C15	C13	179.9°	179.9°
N18	C14	C13	C12	0.0°	0.0°
N18	C14	C15	C16	179.9°	179.9°
N18	C14	C13	S17	179.8°	180.0°
N18	C14	C15	H13	0.1°	0.0°
C14	N18	C19	H15	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	S17	179.8°	180.0°
C12	C11	C02	H4	153.2°	20.0°
C12	C11	C19	H15	180.0°	180.0°
N03	C04	C10	C05	179.8°	179.6°
N03	C04	C10	C09	179.8°	179.8°
N03	C04	C05	C06	0.0°	0.1°
N03	C04	C05	N07	179.6°	179.9°
C04	N03	C02	H4	38.9°	35.0°
N03	C04	C10	H11	0.2°	0.1°
C04	C10	C09	H11	180.0°	179.7°
C04	C10	C09	C08	0.2°	0.6°
C10	C04	C05	C06	179.8°	179.7°
C10	C04	C05	N07	0.1°	0.3°
C10	C04	N03	H5	96.4°	179.7°
C04	C10	C09	H10	179.8°	179.7°
C09	C10	C04	C05	0.0°	0.6°
C10	C09	C08	H10	180.0°	179.7°
C10	C09	C08	N07	0.4°	0.3°
C10	C09	C08	H9	179.5°	179.7°
C04	C05	C06	N07	179.7°	180.0°
C04	C05	N07	C08	0.4°	0.0°
C05	C04	N03	H5	83.4°	0.0°
C04	C05	C06	H6	179.7°	90.1°
C04	C05	C06	H7	59.7°	150.0°
C04	C05	C06	H8	60.4°	30.0°
C05	C04	C10	H11	180.0°	179.7°
C09	C08	N07	C05	0.6°	0.0°
C09	C08	N07	H9	180.0°	180.0°
C08	C09	C10	H11	179.9°	179.7°
C06	C05	N07	C08	179.9°	180.0°
C05	C06	H6	H7	120.0°	120.0°
C05	C06	H6	H8	120.0°	120.0°
C05	C06	H7	H8	120.0°	120.0°
N07	C05	C06	H6	0.0°	90.0°
N07	C05	C06	H7	120.0°	30.0°
N07	C05	C06	H8	120.0°	150.0°
C05	N07	C08	H9	179.4°	180.0°
N07	C08	C09	H10	179.5°	180.0°
C15	C14	C13	C12	180.0°	180.0°
C14	C15	C16	H13	180.0°	179.9°
C15	C14	C13	S17	0.2°	0.0°
C14	C15	C16	S17	0.1°	0.0°
C14	C15	C16	H14	179.9°	179.9°
C14	C13	C12	S17	179.8°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C14	C13	S17	C16	0.2°	0.0°
C14	C13	C12	H12	180.0°	179.9°
C13	C14	C15	H13	180.0°	179.9°
C12	C13	S17	C16	180.0°	180.0°
C15	C16	S17	C13	0.2°	0.0°
C15	C16	S17	H14	180.0°	180.0°
S17	C13	C12	H12	0.2°	0.1°
C13	S17	C16	H14	179.8°	179.9°
S17	C16	C15	H13	179.9°	179.9°
H1	C01	H2	H3	120.0°	120.0°
H1	C01	C02	H4	61.8°	180.0°
H2	C01	C02	H4	178.1°	60.0°
H3	C01	C02	H4	58.1°	60.0°
H4	C02	N03	H5	160.5°	145.0°
H6	C06	H7	H8	120.0°	120.0°
H9	C08	C09	H10	0.5°	0.0°
H10	C09	C10	H11	0.2°	0.0°
H13	C15	C16	H14	0.1°	0.0°

Release date:	2016-10-26
Definition date:	2016-06-09
Last modified:	2016-10-21
Release status:	REL
Processing site:	EBI
Derived from:	5L99