WNY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C13	sing	1.74Å	1.77Å
C13	C15	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C16	C10	doub	1.39Å	1.39Å	Aromatic
C11	C10	sing	1.39Å	1.40Å	Aromatic
C10	N07	sing	1.40Å	1.46Å
N07	C06	sing	1.47Å	1.50Å
N07	C08	sing	1.47Å	1.50Å
C06	C05	sing	1.53Å	1.53Å
C08	C09	sing	1.53Å	1.53Å
C05	N04	sing	1.47Å	1.42Å
C09	N04	sing	1.47Å	1.41Å
N04	C02	sing	1.35Å	1.45Å
C02	O03	doub	1.21Å	1.19Å
C02	C01	sing	1.51Å	1.53Å
C15	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
C05	H5	sing	1.09Å	1.10Å
C05	H6	sing	1.09Å	1.10Å
C06	H7	sing	1.09Å	1.10Å
C06	H8	sing	1.09Å	1.10Å
C08	H9	sing	1.09Å	1.10Å
C08	H10	sing	1.09Å	1.10Å
C09	H11	sing	1.09Å	1.10Å
C09	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C13	C15	118.5°	119.9°
CL1	C13	C12	120.6°	120.0°
C15	C13	C12	120.8°	120.1°
C13	C15	C16	119.9°	120.1°
C13	C15	H1	120.1°	120.0°
C13	C12	C11	119.7°	120.0°
C13	C12	H14	120.2°	120.0°
C15	C16	C10	120.2°	120.0°
C16	C15	H1	120.0°	119.9°
C15	C16	H15	119.9°	120.0°
C12	C11	C10	120.0°	120.0°
C12	C11	H13	120.0°	120.1°
C11	C12	H14	120.2°	120.0°
C16	C10	C11	119.4°	119.8°
C16	C10	N07	119.1°	120.1°
C10	C16	H15	119.9°	120.0°
C11	C10	N07	121.5°	120.1°
C10	C11	H13	120.0°	120.0°
C10	N07	C06	122.3°	111.0°
C10	N07	C08	121.6°	111.0°
C06	N07	C08	108.4°	111.3°
N07	C06	C05	111.5°	109.4°
N07	C06	H7	108.9°	109.5°
N07	C06	H8	108.9°	109.5°
N07	C08	C09	114.6°	109.3°
N07	C08	H9	108.1°	109.5°
N07	C08	H10	108.2°	109.5°
C06	C05	N04	114.5°	108.5°
C06	C05	H5	108.2°	109.6°
C06	C05	H6	108.2°	109.8°
C05	C06	H7	109.0°	109.5°
C05	C06	H8	109.0°	109.5°
C08	C09	N04	112.7°	108.5°
C09	C08	H9	108.2°	109.5°
C09	C08	H10	108.2°	109.5°
C08	C09	H11	108.7°	109.6°
C08	C09	H12	108.7°	109.6°
C05	N04	C09	113.9°	118.2°
C05	N04	C02	122.3°	120.9°
N04	C05	H5	108.2°	109.6°
N04	C05	H6	108.2°	109.6°
C09	N04	C02	123.8°	120.9°
N04	C09	H11	108.7°	109.7°
N04	C09	H12	108.6°	109.7°
N04	C02	O03	119.2°	120.0°
N04	C02	C01	121.7°	120.0°
O03	C02	C01	119.1°	120.0°
C02	C01	H2	109.5°	109.5°
C02	C01	H3	109.5°	109.5°
C02	C01	H4	109.5°	109.5°
H2	C01	H3	109.5°	109.5°
H2	C01	H4	109.5°	109.5°
H3	C01	H4	109.4°	109.4°
H5	C05	H6	109.5°	109.7°
H7	C06	H8	109.5°	109.4°
H9	C08	H10	109.5°	109.5°
H11	C09	H12	109.4°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C13	C15	C12	180.0°	179.8°
CL1	C13	C15	C16	179.9°	180.0°
CL1	C13	C12	C11	179.5°	180.0°
CL1	C13	C15	H1	0.1°	0.2°
CL1	C13	C12	H14	0.5°	0.1°
C13	C15	C16	H1	180.0°	179.7°
C15	C13	C12	C11	0.5°	0.2°
C13	C15	C16	C10	0.5°	0.0°
C15	C13	C12	H14	179.5°	179.7°
C13	C15	C16	H15	179.5°	179.9°
C12	C13	C15	C16	0.2°	0.2°
C13	C12	C11	H14	180.0°	179.9°
C13	C12	C11	C10	0.8°	0.1°
C12	C13	C15	H1	179.8°	180.0°
C13	C12	C11	H13	179.2°	180.0°
C15	C16	C10	H15	180.0°	179.9°
C15	C16	C10	C11	0.1°	0.2°
C15	C16	C10	N07	179.8°	180.0°
C12	C11	C10	C16	0.5°	0.2°
C12	C11	C10	H13	180.0°	180.0°
C12	C11	C10	N07	179.6°	180.0°
C16	C10	C11	N07	180.0°	179.8°
C16	C10	N07	C06	41.6°	0.3°
C16	C10	N07	C08	172.6°	124.5°
C10	C16	C15	H1	179.5°	179.8°
C16	C10	C11	H13	179.5°	179.8°
C11	C10	N07	C06	138.4°	180.0°
C11	C10	N07	C08	7.4°	55.7°
C10	C11	C12	H14	179.2°	180.0°
C11	C10	C16	H15	179.8°	179.7°
C10	N07	C06	C08	149.7°	124.1°
C10	N07	C06	C05	152.3°	172.7°
C10	N07	C08	C09	169.6°	172.7°
C10	N07	C06	H7	87.4°	52.8°
C10	N07	C06	H8	32.0°	67.2°
C10	N07	C08	H9	69.6°	67.3°
C10	N07	C08	H10	48.9°	52.8°
N07	C10	C11	H13	0.4°	0.0°
N07	C10	C16	H15	0.2°	0.1°
N07	C06	C05	H7	120.3°	119.9°
N07	C06	C05	H8	120.3°	120.0°
C06	N07	C08	C09	19.7°	63.1°
N07	C06	C05	N04	41.3°	53.9°
N07	C06	C05	H5	162.0°	173.5°
N07	C06	C05	H6	79.4°	65.9°
N07	C06	H7	H8	119.0°	120.1°
C06	N07	C08	H9	140.4°	56.8°
C06	N07	C08	H10	101.1°	176.9°
C08	N07	C06	C05	58.0°	63.1°
N07	C08	C09	H9	120.7°	119.9°
N07	C08	C09	H10	120.8°	120.0°
N07	C08	C09	N04	37.0°	53.9°
C08	N07	C06	H7	62.3°	176.9°
C08	N07	C06	H8	178.3°	56.9°
N07	C08	H9	H10	117.6°	120.1°
N07	C08	C09	H11	157.5°	65.9°
N07	C08	C09	H12	83.5°	173.6°
C06	C05	N04	H5	120.7°	119.7°
C06	C05	N04	H6	120.7°	119.9°
C06	C05	N04	C09	17.5°	51.2°
C06	C05	N04	C02	162.6°	128.8°
C06	C05	H5	H6	117.7°	120.6°
C05	C06	H7	H8	119.1°	120.1°
C08	C09	N04	C05	57.1°	51.2°
C08	C09	N04	H11	120.5°	119.7°
C08	C09	N04	H12	120.5°	119.7°
C08	C09	N04	C02	123.0°	128.8°
C09	C08	H9	H10	117.7°	120.1°
C08	C09	H11	H12	118.6°	120.4°
C05	N04	C09	C02	179.9°	180.0°
C05	N04	C02	O03	0.4°	0.0°
C05	N04	C02	C01	179.9°	180.0°
N04	C05	H5	H6	117.7°	120.4°
N04	C05	C06	H7	79.0°	173.8°
N04	C05	C06	H8	161.6°	66.2°
C05	N04	C09	H11	177.6°	68.5°
C05	N04	C09	H12	63.4°	170.9°
C09	N04	C02	O03	179.8°	180.0°
C09	N04	C02	C01	0.2°	0.0°
C09	N04	C05	H5	103.3°	170.9°
C09	N04	C05	H6	138.2°	68.7°
N04	C09	C08	H9	83.8°	66.1°
N04	C09	C08	H10	157.7°	173.8°
N04	C09	H11	H12	118.5°	120.5°
N04	C02	O03	C01	179.5°	180.0°
N04	C02	C01	H2	179.5°	180.0°
N04	C02	C01	H3	59.5°	60.0°
N04	C02	C01	H4	60.4°	59.9°
C02	N04	C05	H5	76.6°	9.1°
C02	N04	C05	H6	41.9°	111.3°
C02	N04	C09	H11	2.5°	111.5°
C02	N04	C09	H12	116.5°	9.1°
O03	C02	C01	H2	0.0°	0.0°
O03	C02	C01	H3	120.0°	120.0°
O03	C02	C01	H4	120.0°	120.1°
C02	C01	H2	H3	120.0°	120.0°
C02	C01	H2	H4	120.0°	120.0°
C02	C01	H3	H4	120.0°	120.0°
H1	C15	C16	H15	0.5°	0.3°
H2	C01	H3	H4	120.0°	120.0°
H5	C05	C06	H7	41.7°	66.5°
H5	C05	C06	H8	77.6°	53.5°
H6	C05	C06	H7	160.3°	54.0°
H6	C05	C06	H8	40.9°	174.0°
H9	C08	C09	H11	36.7°	174.2°
H9	C08	C09	H12	155.8°	53.6°
H10	C08	C09	H11	81.8°	54.1°
H10	C08	C09	H12	37.3°	66.5°
H13	C11	C12	H14	0.8°	0.0°

Release date:	2020-11-11
Definition date:	2020-10-30
Last modified:	2020-11-06
Release status:	REL
Processing site:	RCSB
Derived from:	5RY0