EC3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	sing	1.39Å	1.39Å	Aromatic
C15	C14	doub	1.37Å	1.38Å	Aromatic
C16	N17	doub	1.31Å	1.33Å	Aromatic
C14	C11	sing	1.41Å	1.39Å	Aromatic
N17	C12	sing	1.34Å	1.34Å	Aromatic
C11	C12	doub	1.42Å	1.39Å	Aromatic
C11	C10	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.41Å	1.40Å	Aromatic
CL1	C10	sing	1.74Å	1.79Å
C10	C9	doub	1.36Å	1.38Å	Aromatic
C13	O19	sing	1.36Å	1.40Å
C13	C8	doub	1.37Å	1.39Å	Aromatic
C9	C8	sing	1.39Å	1.38Å	Aromatic
C8	C7	sing	1.51Å	1.52Å
O6	C5	doub	1.21Å	1.19Å
C7	N4	sing	1.46Å	1.44Å
C5	N4	sing	1.34Å	1.44Å
C5	C1	sing	1.51Å	1.53Å
N4	C3	sing	1.47Å	1.46Å
C1	C2	sing	1.55Å	1.53Å
C3	C2	sing	1.54Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.08Å	1.08Å
O19	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	C14	120.2°	119.9°
C15	C16	N17	120.0°	121.7°
C16	C15	H4	119.9°	120.0°
C15	C16	H5	120.0°	119.2°
C15	C14	C11	119.1°	118.2°
C15	C14	H3	120.4°	120.9°
C14	C15	H4	119.9°	120.0°
C16	N17	C12	121.5°	121.3°
N17	C16	H5	120.1°	119.1°
C14	C11	C12	118.3°	119.0°
C14	C11	C10	122.5°	121.4°
C11	C14	H3	120.5°	121.0°
N17	C12	C11	121.0°	119.9°
N17	C12	C13	118.1°	121.1°
C12	C11	C10	119.2°	119.7°
C11	C12	C13	120.8°	119.0°
C11	C10	CL1	121.4°	120.2°
C11	C10	C9	119.9°	119.7°
C12	C13	O19	120.7°	120.1°
C12	C13	C8	119.3°	119.7°
CL1	C10	C9	118.7°	120.1°
C10	C9	C8	121.0°	120.9°
C10	C9	H12	119.5°	119.6°
O19	C13	C8	119.9°	120.2°
C13	O19	H13	109.5°	114.0°
C13	C8	C9	119.7°	121.1°
C13	C8	C7	120.5°	119.4°
C9	C8	C7	119.8°	119.5°
C8	C9	H12	119.5°	119.5°
C8	C7	N4	112.1°	109.5°
C8	C7	H10	108.8°	109.5°
C8	C7	H11	108.8°	109.4°
O6	C5	N4	123.6°	125.0°
O6	C5	C1	127.8°	125.0°
C7	N4	C5	121.0°	124.3°
C7	N4	C3	126.8°	124.3°
N4	C7	H10	108.8°	109.5°
N4	C7	H11	108.8°	109.5°
N4	C5	C1	108.5°	110.1°
C5	N4	C3	112.2°	111.3°
C5	C1	C2	103.9°	104.2°
C5	C1	H1	110.8°	110.4°
C5	C1	H2	110.8°	110.6°
N4	C3	C2	105.0°	105.4°
N4	C3	H8	110.6°	110.2°
N4	C3	H9	110.6°	110.3°
C1	C2	C3	107.9°	101.8°
C2	C1	H1	110.9°	110.5°
C2	C1	H2	110.9°	110.5°
C1	C2	H6	109.8°	111.0°
C1	C2	H7	109.9°	110.9°
C3	C2	H6	109.9°	111.0°
C3	C2	H7	109.9°	111.0°
C2	C3	H8	110.6°	110.3°
C2	C3	H9	110.6°	110.3°
H1	C1	H2	109.5°	110.5°
H6	C2	H7	109.5°	110.9°
H8	C3	H9	109.5°	110.2°
H10	C7	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	C14	H4	180.0°	180.0°
C15	C16	N17	H5	180.0°	179.9°
C16	C15	C14	C11	0.2°	0.1°
C15	C16	N17	C12	0.2°	0.1°
C16	C15	C14	H3	179.8°	180.0°
C14	C15	C16	N17	0.1°	0.0°
C15	C14	C11	H3	180.0°	179.9°
C15	C14	C11	C12	0.3°	0.1°
C15	C14	C11	C10	179.8°	180.0°
C14	C15	C16	H5	179.9°	179.9°
C16	N17	C12	C11	0.4°	0.1°
C16	N17	C12	C13	180.0°	180.0°
N17	C16	C15	H4	179.9°	180.0°
C14	C11	C12	N17	0.4°	0.0°
C14	C11	C12	C10	179.9°	179.9°
C14	C11	C12	C13	179.9°	179.9°
C14	C11	C10	CL1	0.0°	0.4°
C14	C11	C10	C9	179.5°	179.9°
C11	C14	C15	H4	179.8°	179.9°
N17	C12	C11	C13	179.7°	179.9°
N17	C12	C11	C10	179.7°	179.9°
N17	C12	C13	O19	0.0°	0.1°
N17	C12	C13	C8	179.5°	179.9°
C12	N17	C16	H5	179.8°	179.9°
C12	C11	C10	CL1	179.9°	179.7°
C12	C11	C10	C9	0.4°	0.0°
C11	C12	C13	O19	179.7°	180.0°
C11	C12	C13	C8	0.2°	0.0°
C12	C11	C14	H3	179.7°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	CL1	C9	179.5°	179.7°
C11	C10	C9	C8	1.0°	0.0°
C10	C11	C14	H3	0.2°	0.1°
C11	C10	C9	H12	179.1°	180.0°
C12	C13	O19	C8	179.5°	180.0°
C12	C13	C8	C9	0.8°	0.0°
C12	C13	C8	C7	178.6°	180.0°
C12	C13	O19	H13	180.0°	84.8°
CL1	C10	C9	C8	179.5°	179.7°
CL1	C10	C9	H12	0.5°	0.3°
C10	C9	C8	C13	1.2°	0.0°
C10	C9	C8	H12	180.0°	180.0°
C10	C9	C8	C7	179.0°	180.0°
O19	C13	C8	C9	179.7°	180.0°
O19	C13	C8	C7	1.9°	0.0°
C13	C8	C9	C7	177.9°	180.0°
C13	C8	C7	N4	106.2°	81.2°
C13	C8	C7	H10	133.5°	38.8°
C13	C8	C7	H11	14.2°	158.8°
C13	C8	C9	H12	178.8°	180.0°
C8	C13	O19	H13	0.5°	95.2°
C9	C8	C7	N4	76.0°	98.7°
C9	C8	C7	H10	44.4°	141.2°
C9	C8	C7	H11	163.6°	21.3°
C8	C7	N4	H10	120.4°	120.0°
C8	C7	N4	H11	120.4°	120.0°
C8	C7	N4	C5	104.2°	94.8°
C8	C7	N4	C3	76.7°	85.2°
C8	C7	H10	H11	118.8°	119.9°
C7	C8	C9	H12	1.0°	0.0°
O6	C5	N4	C7	0.3°	0.5°
O6	C5	N4	C1	179.6°	179.9°
O6	C5	N4	C3	179.5°	179.5°
O6	C5	C1	C2	169.9°	163.8°
O6	C5	C1	H1	50.8°	77.5°
O6	C5	C1	H2	71.0°	45.1°
C7	N4	C5	C3	179.2°	180.0°
C7	N4	C5	C1	179.3°	179.6°
C7	N4	C3	C2	169.6°	163.0°
C7	N4	C3	H8	71.2°	44.0°
C7	N4	C3	H9	50.3°	78.0°
N4	C7	H10	H11	118.8°	120.0°
N4	C5	C1	C2	9.6°	16.2°
C5	N4	C3	C2	9.6°	17.0°
N4	C5	C1	H1	128.7°	102.4°
N4	C5	C1	H2	109.5°	135.0°
C5	N4	C3	H8	109.7°	136.0°
C5	N4	C3	H9	128.9°	102.0°
C5	N4	C7	H10	135.5°	25.2°
C5	N4	C7	H11	16.2°	145.2°
C1	C5	N4	C3	0.0°	0.4°
C5	C1	C2	H1	119.1°	118.6°
C5	C1	C2	H2	119.1°	118.8°
C5	C1	C2	C3	15.3°	24.8°
C5	C1	H1	H2	122.5°	122.7°
C5	C1	C2	H6	104.4°	93.3°
C5	C1	C2	H7	135.1°	143.0°
N4	C3	C2	C1	15.5°	25.4°
N4	C3	C2	H8	119.3°	119.0°
N4	C3	C2	H9	119.3°	119.1°
N4	C3	C2	H6	104.2°	92.7°
N4	C3	C2	H7	135.3°	143.5°
N4	C3	H8	H9	122.1°	122.0°
C3	N4	C7	H10	43.7°	154.8°
C3	N4	C7	H11	162.9°	34.8°
C1	C2	C3	H6	119.7°	118.1°
C1	C2	C3	H7	119.8°	118.1°
C2	C1	H1	H2	122.6°	122.6°
C1	C2	H6	H7	120.8°	123.8°
C1	C2	C3	H8	103.8°	144.4°
C1	C2	C3	H9	134.8°	93.7°
C3	C2	C1	H1	134.4°	93.8°
C3	C2	C1	H2	103.8°	143.6°
C3	C2	H6	H7	120.7°	123.8°
C2	C3	H8	H9	122.1°	121.9°
H1	C1	C2	H6	14.7°	148.1°
H1	C1	C2	H7	105.8°	24.3°
H2	C1	C2	H6	136.5°	25.5°
H2	C1	C2	H7	16.0°	98.2°
H3	C14	C15	H4	0.2°	0.0°
H4	C15	C16	H5	0.1°	0.1°
H6	C2	C3	H8	136.5°	26.3°
H6	C2	C3	H9	15.1°	148.2°
H7	C2	C3	H8	16.0°	97.5°
H7	C2	C3	H9	105.4°	24.4°

Release date:	2020-12-09
Definition date:	2019-12-10
Last modified:	2020-12-04
Release status:	REL
Processing site:	PDBJ
Derived from:	6LG5