KWV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C2	doub	1.21Å	1.19Å
C5	C9	sing	1.51Å	1.56Å
C5	N4	sing	1.39Å	1.49Å
C5	N6	doub	1.28Å	1.30Å
C2	N4	sing	1.35Å	1.44Å
C2	C1	sing	1.51Å	1.53Å
C8	C9	sing	1.54Å	1.54Å
C8	N7	sing	1.47Å	1.34Å
N7	N6	sing	1.39Å	1.60Å
N7	C10	sing	1.39Å	1.43Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C10	C17	sing	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C17	C15	doub	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C15	C13	sing	1.39Å	1.38Å	Aromatic
C15	CL16	sing	1.74Å	1.79Å
C13	CL14	sing	1.74Å	1.77Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
N4	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C2	N4	118.6°	120.0°
O3	C2	C1	121.7°	120.0°
C9	C5	N4	118.8°	125.2°
C9	C5	N6	103.4°	109.6°
C5	C9	C8	100.8°	103.9°
C5	C9	H10	111.6°	110.5°
C5	C9	H11	111.6°	110.6°
N4	C5	N6	106.8°	125.2°
C5	N4	C2	120.7°	120.0°
C5	N4	H12	119.7°	120.0°
C5	N6	N7	103.4°	114.2°
N4	C2	C1	119.8°	120.0°
C2	N4	H12	119.7°	120.0°
C2	C1	H5	109.5°	109.4°
C2	C1	H6	109.4°	109.4°
C2	C1	H7	109.4°	109.4°
C9	C8	N7	106.4°	103.5°
C9	C8	H2	110.2°	110.6°
C9	C8	H3	110.2°	110.6°
C8	C9	H10	111.6°	110.5°
C8	C9	H11	111.6°	110.5°
C8	N7	N6	107.2°	108.8°
C8	N7	C10	127.5°	125.6°
N7	C8	H2	110.2°	110.3°
N7	C8	H3	110.2°	111.0°
N6	N7	C10	116.9°	125.6°
N7	C10	C11	121.2°	120.1°
N7	C10	C17	117.3°	120.1°
C11	C10	C17	121.5°	119.8°
C10	C11	C12	119.1°	120.0°
C10	C11	H8	120.4°	120.0°
C10	C17	C15	119.4°	119.9°
C10	C17	H4	120.3°	120.1°
C11	C12	C13	119.5°	120.1°
C12	C11	H8	120.5°	120.0°
C11	C12	H9	120.3°	119.9°
C17	C15	C13	119.3°	120.1°
C17	C15	CL16	121.0°	120.0°
C15	C17	H4	120.3°	120.0°
C12	C13	C15	121.3°	120.1°
C12	C13	CL14	120.0°	119.9°
C13	C12	H9	120.3°	120.0°
C13	C15	CL16	119.8°	120.0°
C15	C13	CL14	118.7°	119.9°
H2	C8	H3	109.5°	110.6°
H5	C1	H6	109.5°	109.5°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.5°	109.4°
H10	C9	H11	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C2	N4	C5	1.9°	0.0°
O3	C2	N4	C1	179.9°	180.0°
O3	C2	C1	H5	0.0°	90.0°
O3	C2	C1	H6	120.0°	30.0°
O3	C2	C1	H7	120.0°	150.0°
O3	C2	N4	H12	178.1°	180.0°
C9	C5	N4	N6	116.2°	179.7°
C9	C5	N4	C2	52.9°	180.0°
C5	C9	C8	H10	118.6°	118.6°
C5	C9	C8	H11	118.6°	118.6°
C5	C9	C8	N7	19.7°	0.4°
C9	C5	N6	N7	42.3°	0.0°
C5	C9	C8	H2	99.8°	118.5°
C5	C9	C8	H3	139.2°	118.6°
C5	C9	H10	H11	124.1°	122.8°
C9	C5	N4	H12	127.1°	0.0°
C5	N4	C2	H12	180.0°	180.0°
C5	N4	C2	C1	178.1°	180.0°
N4	C5	C9	C8	158.5°	180.0°
N4	C5	N6	N7	168.4°	179.8°
N4	C5	C9	H10	82.9°	61.5°
N4	C5	C9	H11	40.0°	61.4°
N6	C5	N4	C2	169.1°	0.3°
N6	C5	C9	C8	40.5°	0.3°
C5	N6	N7	C8	31.1°	0.3°
C5	N6	N7	C10	178.3°	179.9°
N6	C5	C9	H10	159.1°	118.3°
N6	C5	C9	H11	78.0°	118.8°
N6	C5	N4	H12	10.9°	179.7°
N4	C2	C1	H5	180.0°	90.0°
N4	C2	C1	H6	60.0°	150.0°
N4	C2	C1	H7	59.9°	30.0°
C2	C1	H5	H6	120.0°	120.0°
C2	C1	H5	H7	120.0°	120.0°
C2	C1	H6	H7	120.0°	119.9°
C1	C2	N4	H12	1.9°	0.0°
C9	C8	N7	H2	119.5°	118.3°
C9	C8	N7	H3	119.5°	118.7°
C9	C8	N7	N6	3.6°	0.4°
C9	C8	N7	C10	150.2°	180.0°
C9	C8	H2	H3	121.4°	123.0°
C8	C9	H10	H11	124.0°	122.7°
C8	N7	N6	C10	150.7°	179.6°
C8	N7	C10	C11	19.5°	180.0°
C8	N7	C10	C17	159.2°	0.3°
N7	C8	H2	H3	121.4°	123.2°
N7	C8	C9	H10	138.3°	118.2°
N7	C8	C9	H11	98.9°	119.0°
N6	N7	C10	C11	163.3°	0.4°
N6	N7	C10	C17	15.3°	179.2°
N6	N7	C8	H2	123.1°	118.7°
N6	N7	C8	H3	116.0°	118.3°
N7	C10	C11	C17	178.6°	179.7°
N7	C10	C11	C12	179.6°	179.7°
N7	C10	C17	C15	179.9°	179.7°
C10	N7	C8	H2	90.3°	61.7°
C10	N7	C8	H3	30.7°	61.3°
N7	C10	C17	H4	0.1°	0.3°
N7	C10	C11	H8	0.4°	0.3°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	C17	C15	1.3°	0.0°
C10	C11	C12	C13	0.3°	0.0°
C11	C10	C17	H4	178.7°	180.0°
C10	C11	C12	H9	179.7°	179.9°
C17	C10	C11	C12	1.0°	0.0°
C10	C17	C15	H4	180.0°	179.9°
C10	C17	C15	C13	0.7°	0.0°
C10	C17	C15	CL16	178.6°	180.0°
C17	C10	C11	H8	178.9°	179.9°
C11	C12	C13	H9	180.0°	179.9°
C11	C12	C13	C15	0.3°	0.0°
C11	C12	C13	CL14	179.7°	180.0°
C17	C15	C13	C12	0.0°	0.0°
C17	C15	C13	CL16	179.3°	180.0°
C17	C15	C13	CL14	180.0°	180.0°
C12	C13	C15	CL14	180.0°	179.9°
C12	C13	C15	CL16	179.4°	180.0°
C13	C12	C11	H8	179.7°	180.0°
C13	C15	C17	H4	179.3°	179.9°
C15	C13	C12	H9	179.8°	180.0°
CL16	C15	C13	CL14	0.7°	0.0°
CL16	C15	C17	H4	1.4°	0.0°
CL14	C13	C12	H9	0.2°	0.1°
H2	C8	C9	H10	18.8°	0.1°
H2	C8	C9	H11	141.6°	122.9°
H3	C8	C9	H10	102.2°	122.9°
H3	C8	C9	H11	20.7°	0.1°
H5	C1	H6	H7	120.0°	120.1°
H8	C11	C12	H9	0.3°	0.1°

Release date:	2019-03-13
Definition date:	2019-01-22
Last modified:	2019-03-08
Release status:	REL
Processing site:	RCSB
Derived from:	6NPU