67P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
O12	C11	doub	1.22Å	1.20Å
N20	C19	sing	1.47Å	1.45Å
N20	S21	sing	1.66Å	1.66Å
C25	C26	doub	1.38Å	1.40Å	Aromatic
C25	C24	sing	1.38Å	1.36Å	Aromatic
C19	C16	sing	1.51Å	1.54Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C26	C27	sing	1.38Å	1.41Å	Aromatic
O23	S21	doub	1.42Å	1.43Å
C13	C11	sing	1.48Å	1.56Å
C13	C18	doub	1.40Å	1.39Å	Aromatic
C11	N10	sing	1.35Å	1.40Å
S21	C24	sing	1.76Å	1.81Å
S21	O22	doub	1.42Å	1.43Å
C24	C29	doub	1.38Å	1.42Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C27	F31	sing	1.35Å	1.34Å
C27	C28	doub	1.39Å	1.37Å	Aromatic
N10	N09	sing	1.40Å	1.35Å
C29	C28	sing	1.38Å	1.38Å	Aromatic
N09	C07	sing	1.35Å	1.43Å
C28	CL	sing	1.74Å	1.76Å
C07	O08	doub	1.22Å	1.23Å
C07	C04	sing	1.48Å	1.55Å
C04	C05	doub	1.40Å	1.41Å	Aromatic
C04	C03	sing	1.40Å	1.41Å	Aromatic
C05	C06	sing	1.38Å	1.41Å	Aromatic
C03	C02	doub	1.38Å	1.40Å	Aromatic
C06	C01	doub	1.38Å	1.40Å	Aromatic
C02	C01	sing	1.38Å	1.41Å	Aromatic
C01	H1	sing	1.08Å	1.08Å
C02	H2	sing	1.08Å	1.08Å
C03	H3	sing	1.08Å	1.08Å
C05	H4	sing	1.08Å	1.08Å
C06	H5	sing	1.08Å	1.08Å
N09	H6	sing	0.97Å	1.00Å
N10	H7	sing	0.97Å	1.00Å
C14	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
N20	H14	sing	0.97Å	1.00Å
C25	H15	sing	1.08Å	1.08Å
C26	H16	sing	1.08Å	1.08Å
C29	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	120.1°	120.1°
C15	C14	C13	120.2°	119.8°
C15	C14	H8	119.9°	120.1°
C14	C15	H9	120.0°	119.9°
C15	C16	C19	121.0°	119.8°
C15	C16	C17	119.6°	120.3°
C16	C15	H9	119.9°	119.9°
C14	C13	C11	121.1°	120.1°
C14	C13	C18	119.7°	119.7°
C13	C14	H8	119.9°	120.1°
O12	C11	C13	120.7°	120.0°
O12	C11	N10	121.9°	120.0°
C19	N20	S21	121.3°	119.9°
N20	C19	C16	113.6°	109.4°
N20	C19	H12	108.4°	109.5°
N20	C19	H13	108.4°	109.5°
C19	N20	H14	106.4°	120.1°
N20	S21	O23	111.1°	106.5°
N20	S21	C24	108.1°	107.2°
N20	S21	O22	111.8°	106.4°
S21	N20	H14	106.4°	120.0°
C26	C25	C24	120.2°	120.0°
C25	C26	C27	119.3°	120.0°
C26	C25	H15	119.9°	119.9°
C25	C26	H16	120.4°	120.0°
C25	C24	S21	120.4°	119.9°
C25	C24	C29	120.3°	120.1°
C24	C25	H15	119.9°	120.1°
C19	C16	C17	119.5°	119.8°
C16	C19	H12	108.4°	109.5°
C16	C19	H13	108.4°	109.5°
C16	C17	C18	120.2°	120.2°
C16	C17	H10	119.9°	119.9°
C26	C27	F31	119.1°	120.1°
C26	C27	C28	120.4°	119.9°
C27	C26	H16	120.3°	120.0°
O23	S21	C24	109.9°	106.4°
O23	S21	O22	103.1°	123.2°
C11	C13	C18	119.2°	120.2°
C13	C11	N10	117.3°	120.0°
C13	C18	C17	120.1°	119.8°
C13	C18	H11	120.0°	120.0°
C11	N10	N09	127.3°	120.0°
C11	N10	H7	116.4°	120.0°
C24	S21	O22	112.8°	106.4°
S21	C24	C29	119.3°	120.0°
C24	C29	C28	119.5°	120.0°
C24	C29	H17	120.2°	120.0°
C18	C17	H10	119.9°	119.9°
C17	C18	H11	119.9°	120.1°
F31	C27	C28	120.5°	120.0°
C27	C28	C29	120.2°	119.9°
C27	C28	CL	121.5°	120.0°
N10	N09	C07	117.8°	120.0°
N10	N09	H6	121.1°	120.0°
N09	N10	H7	116.3°	120.0°
C29	C28	CL	118.3°	120.1°
C28	C29	H17	120.2°	119.9°
N09	C07	O08	119.4°	120.0°
N09	C07	C04	122.2°	119.9°
C07	N09	H6	121.1°	120.0°
O08	C07	C04	118.4°	120.1°
C07	C04	C05	119.8°	120.1°
C07	C04	C03	120.4°	120.2°
C05	C04	C03	119.8°	119.7°
C04	C05	C06	120.3°	119.9°
C04	C05	H4	119.8°	120.1°
C04	C03	C02	119.8°	119.9°
C04	C03	H3	120.1°	120.0°
C05	C06	C01	119.9°	120.1°
C06	C05	H4	119.9°	120.0°
C05	C06	H5	120.1°	119.9°
C03	C02	C01	120.5°	120.1°
C03	C02	H2	119.8°	120.0°
C02	C03	H3	120.1°	120.1°
C06	C01	C02	119.8°	120.3°
C06	C01	H1	120.1°	119.8°
C01	C06	H5	120.0°	119.9°
C02	C01	H1	120.1°	119.9°
C01	C02	H2	119.7°	119.9°
H12	C19	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H9	180.0°	179.9°
C15	C14	C13	H8	180.0°	179.9°
C14	C15	C16	C19	179.9°	179.9°
C14	C15	C16	C17	0.0°	0.0°
C15	C14	C13	C11	179.7°	180.0°
C15	C14	C13	C18	0.7°	0.3°
C16	C15	C14	C13	0.3°	0.0°
C15	C16	C19	N20	52.8°	90.0°
C15	C16	C19	C17	180.0°	179.9°
C15	C16	C17	C18	0.1°	0.3°
C16	C15	C14	H8	179.6°	180.0°
C15	C16	C17	H10	179.9°	180.0°
C15	C16	C19	H12	67.8°	150.0°
C15	C16	C19	H13	173.4°	30.0°
C14	C13	C11	O12	26.7°	179.7°
C14	C13	C11	C18	179.0°	179.7°
C14	C13	C11	N10	152.7°	0.3°
C14	C13	C18	C17	0.7°	0.6°
C13	C14	C15	H9	179.7°	180.0°
C14	C13	C18	H11	179.3°	179.7°
O12	C11	C13	N10	179.4°	180.0°
O12	C11	C13	C18	154.2°	0.0°
O12	C11	N10	N09	0.4°	0.0°
O12	C11	N10	H7	179.6°	180.0°
C19	N20	S21	H14	121.7°	180.0°
N20	C19	C16	H12	120.6°	120.0°
N20	C19	C16	H13	120.6°	120.0°
N20	C19	C16	C17	127.2°	90.1°
C19	N20	S21	O23	170.4°	48.5°
C19	N20	S21	C24	69.0°	65.1°
C19	N20	S21	O22	55.8°	178.5°
N20	C19	H12	H13	118.1°	120.1°
N20	S21	C24	C25	76.7°	89.8°
S21	N20	C19	C16	68.9°	165.0°
N20	S21	O23	C24	119.6°	114.1°
N20	S21	O23	O22	119.9°	123.0°
N20	S21	C24	O22	124.1°	113.5°
N20	S21	C24	C29	101.9°	90.0°
S21	N20	C19	H12	170.4°	45.0°
S21	N20	C19	H13	51.7°	75.1°
C26	C25	C24	H15	180.0°	180.0°
C25	C26	C27	H16	180.0°	180.0°
C26	C25	C24	S21	179.1°	180.0°
C26	C25	C24	C29	0.6°	0.3°
C25	C26	C27	F31	179.9°	180.0°
C25	C26	C27	C28	0.1°	0.0°
C24	C25	C26	C27	0.3°	0.0°
C25	C24	S21	O23	44.7°	23.8°
C25	C24	S21	C29	178.6°	179.8°
C25	C24	S21	O22	159.1°	156.7°
C25	C24	C29	C28	0.5°	0.5°
C24	C25	C26	H16	179.7°	180.0°
C25	C24	C29	H17	179.5°	179.8°
C19	C16	C17	C18	179.9°	179.8°
C19	C16	C15	H9	0.0°	0.0°
C19	C16	C17	H10	0.1°	0.1°
C16	C19	H12	H13	118.1°	120.0°
C16	C19	N20	H14	169.4°	15.0°
C16	C17	C18	C13	0.4°	0.6°
C16	C17	C18	H10	180.0°	179.7°
C17	C16	C15	H9	180.0°	179.9°
C16	C17	C18	H11	179.6°	179.7°
C17	C16	C19	H12	112.2°	29.9°
C17	C16	C19	H13	6.6°	150.0°
C26	C27	F31	C28	179.8°	180.0°
C26	C27	C28	C29	0.2°	0.3°
C26	C27	C28	CL	179.9°	180.0°
C27	C26	C25	H15	179.7°	180.0°
O23	S21	C24	O22	114.4°	132.9°
O23	S21	C24	C29	136.7°	156.4°
O23	S21	N20	H14	48.7°	131.4°
C11	C13	C18	C17	179.8°	179.7°
C13	C11	N10	N09	179.8°	180.0°
C13	C11	N10	H7	0.2°	0.0°
C11	C13	C14	H8	0.2°	0.0°
C11	C13	C18	H11	0.2°	0.0°
C18	C13	C11	N10	26.4°	180.0°
C13	C18	C17	H11	180.0°	179.7°
C18	C13	C14	H8	179.3°	179.7°
C13	C18	C17	H10	179.6°	179.7°
C11	N10	N09	H7	180.0°	179.9°
C11	N10	N09	C07	105.5°	180.0°
C11	N10	N09	H6	74.5°	0.0°
S21	C24	C29	C28	179.0°	179.7°
C24	S21	N20	H14	169.4°	115.0°
S21	C24	C25	H15	0.9°	0.0°
S21	C24	C29	H17	1.0°	0.0°
O22	S21	C24	C29	22.3°	23.5°
O22	S21	N20	H14	65.9°	1.5°
C24	C29	C28	C27	0.1°	0.6°
C24	C29	C28	H17	180.0°	179.7°
C24	C29	C28	CL	179.8°	179.8°
C29	C24	C25	H15	179.4°	179.8°
F31	C27	C28	C29	180.0°	179.7°
F31	C27	C28	CL	0.1°	0.0°
F31	C27	C26	H16	0.0°	0.0°
C27	C28	C29	CL	179.9°	179.7°
C28	C27	C26	H16	179.9°	180.0°
C27	C28	C29	H17	180.0°	179.7°
N10	N09	C07	H6	180.0°	179.9°
N10	N09	C07	O08	1.7°	0.0°
N10	N09	C07	C04	178.2°	180.0°
N09	C07	O08	C04	179.9°	180.0°
N09	C07	C04	C05	165.5°	179.9°
N09	C07	C04	C03	16.1°	0.2°
C07	N09	N10	H7	74.4°	0.0°
CL	C28	C29	H17	0.2°	0.0°
O08	C07	C04	C05	14.6°	0.0°
O08	C07	C04	C03	163.8°	179.7°
O08	C07	N09	H6	178.2°	180.0°
C07	C04	C05	C03	178.4°	179.7°
C07	C04	C05	C06	179.4°	180.0°
C07	C04	C03	C02	179.2°	179.7°
C07	C04	C03	H3	0.8°	0.2°
C07	C04	C05	H4	0.6°	0.3°
C04	C07	N09	H6	1.9°	0.1°
C04	C05	C06	H4	180.0°	179.7°
C05	C04	C03	C02	0.8°	0.0°
C04	C05	C06	C01	0.5°	0.6°
C05	C04	C03	H3	179.2°	179.9°
C04	C05	C06	H5	179.5°	179.9°
C03	C04	C05	C06	1.0°	0.3°
C04	C03	C02	H3	180.0°	179.9°
C04	C03	C02	C01	0.3°	0.1°
C04	C03	C02	H2	179.7°	180.0°
C03	C04	C05	H4	179.0°	180.0°
C05	C06	C01	H5	180.0°	179.5°
C05	C06	C01	C02	0.0°	0.5°
C05	C06	C01	H1	180.0°	179.7°
C03	C02	C01	C06	0.1°	0.2°
C03	C02	C01	H2	180.0°	179.9°
C03	C02	C01	H1	179.9°	180.0°
C06	C01	C02	H1	180.0°	179.8°
C06	C01	C02	H2	179.9°	179.7°
C01	C06	C05	H4	179.5°	179.8°
C01	C02	C03	H3	179.7°	180.0°
C02	C01	C06	H5	180.0°	180.0°
H1	C01	C02	H2	0.1°	0.0°
H1	C01	C06	H5	0.1°	0.2°
H2	C02	C03	H3	0.3°	0.1°
H4	C05	C06	H5	0.5°	0.3°
H6	N09	N10	H7	105.6°	179.9°
H8	C14	C15	H9	0.4°	0.1°
H10	C17	C18	H11	0.4°	0.0°
H12	C19	N20	H14	48.8°	134.9°
H13	C19	N20	H14	70.0°	105.0°
H15	C25	C26	H16	0.3°	0.0°

Release date:	2016-09-07
Definition date:	2016-02-15
Last modified:	2016-09-02
Release status:	REL
Processing site:	RCSB
Derived from:	5I56