KM2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N07	C06	doub	1.30Å	1.29Å
C04	C03	sing	1.41Å	1.45Å	Aromatic
C04	C05	doub	1.33Å	1.41Å	Aromatic
C09	C03	doub	1.42Å	1.43Å	Aromatic
C09	C10	sing	1.36Å	1.39Å	Aromatic
C06	C05	sing	1.47Å	1.58Å
C06	N08	sing	1.38Å	1.49Å
C03	C02	sing	1.40Å	1.42Å	Aromatic
C10	C11	doub	1.39Å	1.40Å	Aromatic
C05	S01	sing	1.75Å	1.77Å	Aromatic
C02	S01	sing	1.76Å	1.83Å	Aromatic
C02	C12	doub	1.40Å	1.47Å	Aromatic
C11	C12	sing	1.38Å	1.44Å	Aromatic
C12	N13	sing	1.40Å	1.51Å
N13	C14	sing	1.46Å	1.53Å
C14	C17	sing	1.53Å	1.51Å
C14	C15	sing	1.53Å	1.57Å
C15	N16	sing	1.47Å	1.51Å
C10	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.09Å	1.10Å
C17	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.09Å	1.10Å
C04	H7	sing	1.08Å	1.08Å
N07	H8	sing	0.97Å	1.00Å
N08	H9	sing	0.97Å	1.00Å
N08	H10	sing	0.97Å	1.00Å
C09	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
N13	H13	sing	0.97Å	1.00Å
C14	H14	sing	1.09Å	1.10Å
N16	H15	sing	1.01Å	1.00Å
N16	H16	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N07	C06	C05	123.4°	120.0°
N07	C06	N08	122.1°	120.0°
C06	N07	H8	112.0°	120.0°
C03	C04	C05	115.0°	115.6°
C04	C03	C09	123.7°	128.8°
C04	C03	C02	116.1°	112.6°
C03	C04	H7	122.5°	122.2°
C04	C05	C06	131.2°	124.6°
C04	C05	S01	107.7°	110.7°
C05	C04	H7	122.5°	122.2°
C03	C09	C10	121.1°	120.6°
C09	C03	C02	120.3°	118.7°
C03	C09	H11	119.4°	119.7°
C09	C10	C11	120.2°	120.7°
C09	C10	H1	119.9°	119.6°
C10	C09	H11	119.4°	119.7°
C05	C06	N08	114.4°	120.0°
C06	C05	S01	121.1°	124.7°
C06	N08	H9	120.0°	120.0°
C06	N08	H10	120.0°	120.0°
C03	C02	S01	105.0°	109.6°
C03	C02	C12	119.0°	119.8°
C10	C11	C12	121.4°	120.1°
C11	C10	H1	119.9°	119.7°
C10	C11	H12	119.3°	119.9°
C05	S01	C02	96.2°	91.6°
S01	C02	C12	135.9°	130.6°
C02	C12	C11	118.0°	120.0°
C02	C12	N13	125.2°	120.0°
C11	C12	N13	116.8°	120.0°
C12	C11	H12	119.3°	120.0°
C12	N13	C14	123.6°	120.0°
C12	N13	H13	105.8°	120.0°
N13	C14	C17	109.8°	109.5°
N13	C14	C15	118.3°	109.5°
C14	N13	H13	105.8°	120.0°
N13	C14	H14	107.4°	109.5°
C17	C14	C15	106.2°	109.5°
C14	C17	H4	109.5°	109.5°
C14	C17	H5	109.5°	109.5°
C14	C17	H6	109.5°	109.5°
C17	C14	H14	107.6°	109.5°
C14	C15	N16	115.1°	109.5°
C14	C15	H2	108.0°	109.5°
C14	C15	H3	108.1°	109.5°
C15	C14	H14	106.9°	109.5°
N16	C15	H2	108.1°	109.4°
N16	C15	H3	108.0°	109.5°
C15	N16	H15	109.5°	111.0°
C15	N16	H16	109.5°	111.0°
H2	C15	H3	109.4°	109.5°
H4	C17	H5	109.4°	109.5°
H4	C17	H6	109.5°	109.5°
H5	C17	H6	109.5°	109.5°
H9	N08	H10	120.0°	120.0°
H15	N16	H16	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N07	C06	C05	C04	0.3°	0.0°
N07	C06	C05	N08	179.2°	180.0°
N07	C06	C05	S01	179.8°	180.0°
N07	C06	N08	H9	179.2°	180.0°
N07	C06	N08	H10	0.8°	0.0°
C03	C04	C05	H7	180.0°	180.0°
C04	C03	C09	C02	179.7°	179.7°
C04	C03	C09	C10	179.5°	179.9°
C03	C04	C05	C06	179.7°	180.0°
C03	C04	C05	S01	0.2°	0.0°
C04	C03	C02	S01	0.5°	0.0°
C04	C03	C02	C12	180.0°	179.7°
C04	C03	C09	H11	0.5°	0.1°
C05	C04	C03	C09	180.0°	179.7°
C04	C05	C06	S01	179.5°	180.0°
C04	C05	C06	N08	179.5°	180.0°
C05	C04	C03	C02	0.3°	0.0°
C04	C05	S01	C02	0.4°	0.0°
C03	C09	C10	H11	180.0°	180.0°
C03	C09	C10	C11	1.6°	0.0°
C09	C03	C02	S01	179.7°	179.7°
C09	C03	C02	C12	0.2°	0.6°
C03	C09	C10	H1	178.5°	179.8°
C09	C03	C04	H7	0.0°	0.4°
C10	C09	C03	C02	0.8°	0.4°
C09	C10	C11	H1	180.0°	179.7°
C09	C10	C11	C12	1.8°	0.2°
C09	C10	C11	H12	178.2°	179.7°
C06	C05	S01	C02	180.0°	180.0°
C06	C05	C04	H7	0.3°	0.0°
C05	C06	N07	H8	179.1°	180.0°
C05	C06	N08	H9	0.0°	0.0°
C05	C06	N08	H10	180.0°	180.0°
N08	C06	C05	S01	1.0°	0.0°
N08	C06	N07	H8	0.0°	0.0°
C06	N08	H9	H10	180.0°	180.0°
C03	C02	S01	C05	0.5°	0.0°
C03	C02	S01	C12	179.4°	179.7°
C03	C02	C12	C11	0.4°	0.4°
C03	C02	C12	N13	178.9°	180.0°
C02	C03	C04	H7	179.8°	179.9°
C02	C03	C09	H11	179.2°	179.6°
C10	C11	C12	C02	1.2°	0.0°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	N13	178.2°	179.6°
C11	C10	C09	H11	178.5°	180.0°
C05	S01	C02	C12	179.9°	179.6°
S01	C05	C04	H7	179.8°	180.0°
S01	C02	C12	C11	179.7°	179.9°
S01	C02	C12	N13	0.4°	0.4°
C02	C12	C11	N13	179.4°	179.6°
C02	C12	N13	C14	143.4°	180.0°
C02	C12	C11	H12	178.8°	179.9°
C02	C12	N13	H13	94.7°	0.1°
C11	C12	N13	C14	35.9°	0.4°
C12	C11	C10	H1	178.2°	180.0°
C11	C12	N13	H13	86.0°	179.5°
C12	N13	C14	H13	121.9°	179.9°
C12	N13	C14	C17	113.8°	85.0°
C12	N13	C14	C15	124.0°	155.1°
N13	C12	C11	H12	1.9°	0.5°
C12	N13	C14	H14	3.0°	35.0°
N13	C14	C17	C15	129.1°	120.0°
N13	C14	C17	H14	116.7°	120.0°
N13	C14	C15	H14	121.3°	120.0°
N13	C14	C15	N16	145.0°	55.0°
N13	C14	C15	H2	94.2°	175.0°
N13	C14	C15	H3	24.2°	65.0°
N13	C14	C17	H4	180.0°	179.9°
N13	C14	C17	H5	60.0°	60.0°
N13	C14	C17	H6	60.0°	60.0°
C17	C14	C15	H14	114.7°	120.0°
C17	C14	C15	N16	91.0°	175.0°
C17	C14	C15	H2	29.8°	65.0°
C17	C14	C15	H3	148.1°	55.0°
C14	C17	H4	H5	120.0°	120.0°
C14	C17	H4	H6	120.0°	120.0°
C14	C17	H5	H6	120.0°	120.0°
C17	C14	N13	H13	8.1°	95.0°
C14	C15	N16	H2	120.8°	120.0°
C14	C15	N16	H3	120.8°	120.0°
C14	C15	H2	H3	117.4°	120.1°
C15	C14	C17	H4	50.9°	60.1°
C15	C14	C17	H5	170.9°	180.0°
C15	C14	C17	H6	69.1°	60.0°
C15	C14	N13	H13	114.1°	25.0°
C14	C15	N16	H15	180.0°	180.0°
C14	C15	N16	H16	60.0°	56.0°
N16	C15	H2	H3	117.4°	119.9°
N16	C15	C14	H14	23.7°	65.0°
C15	N16	H15	H16	120.0°	124.0°
H1	C10	C09	H11	1.5°	0.3°
H1	C10	C11	H12	1.8°	0.0°
H2	C15	C14	H14	144.5°	55.0°
H2	C15	N16	H15	59.1°	60.0°
H2	C15	N16	H16	179.2°	176.0°
H3	C15	C14	H14	97.1°	175.0°
H3	C15	N16	H15	59.2°	59.9°
H3	C15	N16	H16	60.9°	64.0°
H4	C17	H5	H6	120.0°	120.0°
H4	C17	C14	H14	63.3°	59.9°
H5	C17	C14	H14	56.7°	60.0°
H6	C17	C14	H14	176.7°	180.0°
H13	N13	C14	H14	124.9°	145.0°

Release date:	2020-06-17
Definition date:	2019-06-07
Last modified:	2020-06-12
Release status:	REL
Processing site:	EBI
Derived from:	6RX2