H45

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	S21	sing	1.71Å	1.74Å	Aromatic
C22	C23	doub	1.34Å	1.40Å	Aromatic
S21	C25	sing	1.76Å	1.73Å	Aromatic
C23	C24	sing	1.38Å	1.41Å	Aromatic
C25	C24	doub	1.36Å	1.40Å	Aromatic
C25	C26	sing	1.47Å	1.48Å
N27	C26	sing	1.38Å	1.34Å
N27	C31	sing	1.40Å	1.36Å
C26	N26	doub	1.31Å	1.33Å
C31	C36	doub	1.39Å	1.40Å	Aromatic
C31	C32	sing	1.39Å	1.40Å	Aromatic
C36	C35	sing	1.38Å	1.39Å	Aromatic
C32	C33	doub	1.38Å	1.40Å	Aromatic
C33	C34	sing	1.38Å	1.40Å	Aromatic
C35	C34	doub	1.38Å	1.40Å	Aromatic
C35	C37	sing	1.51Å	1.51Å
C37	C38	sing	1.53Å	1.52Å
C38	N18	sing	1.47Å	1.43Å
N18	C17	sing	1.47Å	1.44Å
C17	C15	sing	1.51Å	1.52Å
C15	C16	doub	1.38Å	1.41Å	Aromatic
C15	C14	sing	1.38Å	1.37Å	Aromatic
C16	C11	sing	1.39Å	1.41Å	Aromatic
C14	C13	doub	1.38Å	1.40Å	Aromatic
C11	N07	sing	1.40Å	1.38Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
N07	C06	sing	1.38Å	1.32Å
C13	C12	sing	1.38Å	1.40Å	Aromatic
N06	C06	doub	1.31Å	1.35Å
C06	C05	sing	1.47Å	1.48Å
C05	S01	sing	1.76Å	1.74Å	Aromatic
C05	C04	doub	1.36Å	1.37Å	Aromatic
S01	C02	sing	1.71Å	1.74Å	Aromatic
C04	C03	sing	1.38Å	1.40Å	Aromatic
C02	C03	doub	1.34Å	1.41Å	Aromatic
N26	H1	sing	0.97Å	1.00Å
C22	H2	sing	1.08Å	1.08Å
C23	H3	sing	1.08Å	1.08Å
C24	H4	sing	1.08Å	1.08Å
N27	H5	sing	0.97Å	1.00Å
C36	H6	sing	1.08Å	1.08Å
C34	H7	sing	1.08Å	1.08Å
C33	H8	sing	1.08Å	1.08Å
C32	H9	sing	1.08Å	1.08Å
C37	H10	sing	1.09Å	1.10Å
C37	H11	sing	1.09Å	1.10Å
C38	H12	sing	1.09Å	1.10Å
C38	H13	sing	1.09Å	1.10Å
N18	H14	sing	1.01Å	1.00Å
C17	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.08Å	1.08Å
C13	H19	sing	1.08Å	1.08Å
C12	H20	sing	1.08Å	1.08Å
C16	H21	sing	1.08Å	1.08Å
N07	H22	sing	0.97Å	1.00Å
N06	H23	sing	0.97Å	1.00Å
C02	H24	sing	1.08Å	1.08Å
C03	H25	sing	1.08Å	1.08Å
C04	H26	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S21	C22	C23	107.6°	110.9°
C22	S21	C25	93.9°	91.6°
S21	C22	H2	126.2°	124.5°
C22	C23	C24	116.1°	115.1°
C23	C22	H2	126.2°	124.5°
C22	C23	H3	121.9°	122.5°
S21	C25	C24	110.9°	109.1°
S21	C25	C26	113.3°	125.4°
C23	C24	C25	111.4°	113.3°
C24	C23	H3	121.9°	122.4°
C23	C24	H4	124.3°	123.4°
C24	C25	C26	135.8°	125.4°
C25	C24	H4	124.3°	123.3°
C25	C26	N27	117.1°	120.0°
C25	C26	N26	118.3°	120.0°
C26	N27	C31	127.3°	120.0°
N27	C26	N26	124.6°	120.0°
C26	N27	H5	116.3°	120.0°
N27	C31	C36	117.7°	120.1°
N27	C31	C32	122.2°	120.1°
C31	N27	H5	116.3°	119.9°
C26	N26	H1	112.0°	120.0°
C36	C31	C32	120.0°	119.8°
C31	C36	C35	119.7°	120.0°
C31	C36	H6	120.2°	120.0°
C31	C32	C33	120.3°	120.0°
C31	C32	H9	119.8°	120.0°
C36	C35	C34	120.4°	120.0°
C36	C35	C37	119.3°	119.9°
C35	C36	H6	120.2°	120.0°
C32	C33	C34	119.4°	120.1°
C32	C33	H8	120.3°	120.0°
C33	C32	H9	119.8°	120.0°
C33	C34	C35	120.2°	120.2°
C33	C34	H7	119.9°	119.9°
C34	C33	H8	120.3°	119.9°
C34	C35	C37	120.3°	120.0°
C35	C34	H7	119.9°	119.9°
C35	C37	C38	108.5°	109.4°
C35	C37	H10	109.7°	109.5°
C35	C37	H11	109.7°	109.5°
C37	C38	N18	109.1°	109.5°
C38	C37	H10	109.7°	109.4°
C38	C37	H11	109.7°	109.5°
C37	C38	H12	109.5°	109.4°
C37	C38	H13	109.5°	109.5°
C38	N18	C17	119.4°	111.0°
N18	C38	H12	109.5°	109.5°
N18	C38	H13	109.6°	109.5°
C38	N18	H14	107.0°	111.0°
N18	C17	C15	103.9°	109.5°
C17	N18	H14	106.9°	111.0°
N18	C17	H16	110.8°	109.5°
N18	C17	H17	110.8°	109.5°
C17	C15	C16	121.3°	120.0°
C17	C15	C14	117.5°	120.0°
C15	C17	H16	110.9°	109.5°
C15	C17	H17	110.9°	109.5°
C16	C15	C14	121.2°	120.1°
C15	C16	C11	119.5°	119.9°
C15	C16	H21	120.2°	120.0°
C15	C14	C13	119.5°	120.2°
C15	C14	H18	120.2°	119.9°
C16	C11	N07	118.9°	120.1°
C16	C11	C12	119.2°	119.9°
C11	C16	H21	120.3°	120.1°
C14	C13	C12	120.4°	120.0°
C13	C14	H18	120.3°	119.9°
C14	C13	H19	119.8°	120.0°
N07	C11	C12	121.8°	120.1°
C11	N07	C06	126.0°	120.0°
C11	N07	H22	117.0°	120.0°
C11	C12	C13	120.2°	119.9°
C11	C12	H20	119.9°	120.1°
N07	C06	N06	121.7°	120.0°
N07	C06	C05	118.7°	120.0°
C06	N07	H22	117.0°	120.0°
C12	C13	H19	119.8°	119.9°
C13	C12	H20	119.9°	120.0°
N06	C06	C05	119.6°	120.0°
C06	N06	H23	112.0°	120.0°
C06	C05	S01	112.4°	125.5°
C06	C05	C04	134.9°	125.5°
S01	C05	C04	112.6°	109.1°
C05	S01	C02	92.7°	91.6°
C05	C04	C03	110.2°	113.3°
C05	C04	H26	124.9°	123.3°
S01	C02	C03	106.7°	110.9°
S01	C02	H24	126.6°	124.5°
C04	C03	C02	117.7°	115.1°
C04	C03	H25	121.2°	122.5°
C03	C04	H26	124.9°	123.3°
C03	C02	H24	126.7°	124.5°
C02	C03	H25	121.2°	122.5°
H10	C37	H11	109.5°	109.5°
H12	C38	H13	109.5°	109.5°
H16	C17	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S21	C22	C23	H2	180.0°	180.0°
S21	C22	C23	C24	0.2°	0.0°
C22	S21	C25	C24	0.0°	0.0°
C22	S21	C25	C26	179.8°	179.8°
S21	C22	C23	H3	179.8°	180.0°
C23	C22	S21	C25	0.1°	0.0°
C22	C23	C24	H3	180.0°	180.0°
C22	C23	C24	C25	0.3°	0.0°
C22	C23	C24	H4	179.7°	179.8°
S21	C25	C24	C23	0.2°	0.0°
S21	C25	C24	C26	179.7°	179.8°
S21	C25	C26	N27	53.1°	0.3°
S21	C25	C26	N26	125.7°	179.7°
C25	S21	C22	H2	179.9°	180.0°
S21	C25	C24	H4	179.8°	179.8°
C23	C24	C25	H4	180.0°	179.8°
C23	C24	C25	C26	179.9°	179.8°
C24	C23	C22	H2	179.8°	180.0°
C24	C25	C26	N27	126.6°	180.0°
C24	C25	C26	N26	54.6°	0.0°
C25	C24	C23	H3	179.7°	180.0°
C25	C26	N27	N26	178.7°	179.9°
C25	C26	N27	C31	174.9°	173.8°
C25	C26	N26	H1	178.7°	173.8°
C26	C25	C24	H4	0.1°	0.0°
C25	C26	N27	H5	5.1°	6.1°
C26	N27	C31	H5	180.0°	180.0°
C26	N27	C31	C36	141.0°	140.1°
C26	N27	C31	C32	40.8°	40.0°
N27	C26	N26	H1	0.0°	6.2°
C31	N27	C26	N26	6.4°	6.2°
N27	C31	C36	C32	178.3°	179.8°
N27	C31	C36	C35	179.3°	180.0°
N27	C31	C32	C33	178.9°	179.7°
N27	C31	C36	H6	0.7°	0.1°
N27	C31	C32	H9	1.2°	0.1°
N26	C26	N27	H5	173.6°	173.8°
C31	C36	C35	H6	180.0°	179.9°
C36	C31	C32	C33	0.6°	0.5°
C31	C36	C35	C34	0.7°	0.1°
C31	C36	C35	C37	179.6°	180.0°
C36	C31	N27	H5	39.0°	39.9°
C36	C31	C32	H9	179.4°	179.8°
C32	C31	C36	C35	1.0°	0.1°
C31	C32	C33	H9	180.0°	179.8°
C31	C32	C33	C34	0.1°	0.5°
C32	C31	N27	H5	139.3°	139.9°
C32	C31	C36	H6	179.0°	179.8°
C31	C32	C33	H8	179.9°	179.7°
C36	C35	C34	C33	0.0°	0.1°
C36	C35	C34	C37	179.7°	179.9°
C36	C35	C37	C38	69.8°	90.1°
C36	C35	C34	H7	179.9°	180.0°
C36	C35	C37	H10	170.4°	150.0°
C36	C35	C37	H11	50.0°	30.0°
C32	C33	C34	H8	180.0°	179.8°
C32	C33	C34	C35	0.4°	0.2°
C32	C33	C34	H7	179.6°	179.7°
C33	C34	C35	H7	180.0°	179.9°
C33	C34	C35	C37	179.7°	180.0°
C34	C33	C32	H9	179.9°	179.7°
C34	C35	C37	C38	110.5°	90.0°
C34	C35	C36	H6	179.3°	179.9°
C35	C34	C33	H8	179.6°	180.0°
C34	C35	C37	H10	9.3°	29.9°
C34	C35	C37	H11	129.7°	149.9°
C35	C37	C38	H10	119.8°	119.9°
C35	C37	C38	H11	119.8°	120.1°
C35	C37	C38	N18	149.4°	180.0°
C37	C35	C36	H6	0.4°	0.0°
C37	C35	C34	H7	0.2°	0.1°
C35	C37	H10	H11	120.4°	120.1°
C35	C37	C38	H12	90.6°	60.1°
C35	C37	C38	H13	29.5°	60.0°
C37	C38	N18	H12	119.9°	119.9°
C37	C38	N18	H13	119.9°	120.0°
C37	C38	N18	C17	171.3°	180.0°
C38	C37	H10	H11	120.4°	120.0°
C37	C38	H12	H13	120.1°	120.0°
C37	C38	N18	H14	67.3°	56.1°
C38	N18	C17	H14	121.4°	123.9°
C38	N18	C17	C15	155.6°	180.0°
N18	C38	C37	H10	29.6°	60.0°
N18	C38	C37	H11	90.7°	60.0°
N18	C38	H12	H13	120.2°	120.0°
C38	N18	C17	H16	36.5°	60.0°
C38	N18	C17	H17	85.2°	59.9°
N18	C17	C15	H16	119.1°	120.0°
N18	C17	C15	H17	119.1°	120.0°
N18	C17	C15	C16	134.8°	90.0°
N18	C17	C15	C14	46.4°	89.7°
C17	N18	C38	H12	51.4°	60.1°
C17	N18	C38	H13	68.8°	60.0°
N18	C17	H16	H17	122.6°	120.0°
C17	C15	C16	C14	178.7°	179.7°
C17	C15	C16	C11	179.1°	179.7°
C17	C15	C14	C13	178.7°	180.0°
C15	C17	N18	H14	82.9°	56.1°
C15	C17	H16	H17	122.6°	120.0°
C17	C15	C14	H18	1.3°	0.0°
C17	C15	C16	H21	0.9°	0.0°
C15	C16	C11	H21	180.0°	179.7°
C16	C15	C14	C13	0.1°	0.3°
C15	C16	C11	N07	178.1°	179.7°
C15	C16	C11	C12	0.5°	0.5°
C16	C15	C17	H16	15.7°	30.0°
C16	C15	C17	H17	106.1°	150.0°
C16	C15	C14	H18	179.9°	179.7°
C14	C15	C16	C11	0.4°	0.5°
C15	C14	C13	H18	180.0°	180.0°
C15	C14	C13	C12	1.4°	0.0°
C14	C15	C17	H16	165.5°	150.3°
C14	C15	C17	H17	72.7°	30.3°
C15	C14	C13	H19	178.6°	180.0°
C14	C15	C16	H21	179.7°	179.8°
C16	C11	N07	C12	177.6°	179.8°
C16	C11	N07	C06	135.8°	144.0°
C16	C11	C12	C13	1.8°	0.2°
C16	C11	C12	H20	178.2°	179.7°
C16	C11	N07	H22	44.2°	36.0°
C14	C13	C12	C11	2.2°	0.0°
C14	C13	C12	H19	180.0°	180.0°
C14	C13	C12	H20	177.8°	180.0°
C11	N07	C06	H22	180.0°	180.0°
N07	C11	C12	C13	179.4°	180.0°
C11	N07	C06	N06	158.8°	5.5°
C11	N07	C06	C05	18.9°	174.5°
N07	C11	C12	H20	0.7°	0.1°
N07	C11	C16	H21	1.8°	0.0°
C12	C11	N07	C06	46.6°	35.8°
C11	C12	C13	H20	180.0°	180.0°
C11	C12	C13	H19	177.7°	180.0°
C12	C11	C16	H21	179.5°	179.8°
C12	C11	N07	H22	133.4°	144.2°
N07	C06	N06	C05	177.7°	180.0°
N07	C06	C05	S01	135.5°	0.0°
N07	C06	C05	C04	41.0°	179.7°
N07	C06	N06	H23	177.7°	180.0°
C12	C13	C14	H18	178.6°	180.0°
N06	C06	C05	S01	42.3°	179.9°
N06	C06	C05	C04	141.3°	0.2°
N06	C06	N07	H22	21.2°	174.5°
C06	C05	S01	C04	177.3°	179.7°
C06	C05	S01	C02	178.0°	180.0°
C06	C05	C04	C03	178.6°	179.8°
C05	C06	N07	H22	161.1°	5.5°
C05	C06	N06	H23	0.0°	0.0°
C06	C05	C04	H26	1.5°	0.0°
S01	C05	C04	C03	2.1°	0.4°
C05	S01	C02	C03	0.8°	0.1°
C05	S01	C02	H24	179.1°	180.0°
S01	C05	C04	H26	177.9°	179.7°
C04	C05	S01	C02	0.8°	0.3°
C05	C04	C03	H26	180.0°	179.8°
C05	C04	C03	C02	3.0°	0.4°
C05	C04	C03	H25	177.0°	179.7°
S01	C02	C03	C04	2.4°	0.2°
S01	C02	C03	H24	180.0°	180.0°
S01	C02	C03	H25	177.6°	180.0°
C04	C03	C02	H25	180.0°	179.9°
C04	C03	C02	H24	177.6°	179.8°
C02	C03	C04	H26	177.0°	179.8°
H2	C22	C23	H3	0.2°	0.0°
H3	C23	C24	H4	0.3°	0.2°
H7	C34	C33	H8	0.4°	0.1°
H8	C33	C32	H9	0.1°	0.1°
H10	C37	C38	H12	149.5°	180.0°
H10	C37	C38	H13	90.4°	60.0°
H11	C37	C38	H12	29.2°	60.0°
H11	C37	C38	H13	149.3°	180.0°
H12	C38	N18	H14	172.8°	176.0°
H13	C38	N18	H14	52.6°	63.9°
H14	N18	C17	H16	157.9°	176.1°
H14	N18	C17	H17	36.2°	64.0°
H18	C14	C13	H19	1.4°	0.0°
H19	C13	C12	H20	2.2°	0.0°
H24	C02	C03	H25	2.4°	0.1°
H25	C03	C04	H26	3.0°	0.1°

Release date:	2014-02-12
Definition date:	2013-04-26
Last modified:	2014-02-07
Release status:	REL
Processing site:	RCSB
Derived from:	4KCK